Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_chlorobenzene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-119422.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= 119424. 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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.00890 SCF Done: E(RAPF) = -1794.20594520 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01219 -24.77626 -24.76671 -19.19538 -14.47668 Alpha occ. eigenvalues -- -14.41269 -14.38169 -14.37662 -14.37443 -10.31597 Alpha occ. eigenvalues -- -10.31211 -10.30169 -10.29208 -10.28895 -10.27083 Alpha occ. eigenvalues -- -10.26993 -10.26540 -10.26386 -10.26201 -10.25686 Alpha occ. eigenvalues -- -10.24993 -10.24480 -10.24240 -10.24120 -10.23805 Alpha occ. eigenvalues -- -10.23527 -10.23415 -10.23314 -10.23029 -10.22757 Alpha occ. eigenvalues -- -10.20383 -8.02859 -5.97500 -5.97138 -5.96872 Alpha occ. eigenvalues -- -1.26071 -1.25636 -1.12179 -1.06083 -1.00121 Alpha occ. eigenvalues -- -0.94033 -0.93193 -0.89984 -0.89880 -0.87639 Alpha occ. eigenvalues -- -0.84604 -0.82902 -0.81809 -0.79111 -0.78406 Alpha occ. eigenvalues -- -0.78317 -0.76454 -0.74724 -0.69070 -0.67455 Alpha occ. eigenvalues -- -0.65677 -0.65608 -0.65397 -0.64237 -0.62392 Alpha occ. eigenvalues -- -0.61706 -0.60496 -0.58228 -0.57459 -0.56274 Alpha occ. eigenvalues -- -0.55691 -0.55228 -0.53493 -0.53206 -0.51292 Alpha occ. eigenvalues -- -0.50971 -0.49969 -0.49230 -0.48877 -0.48180 Alpha occ. eigenvalues -- -0.47884 -0.47114 -0.46311 -0.45999 -0.45467 Alpha occ. eigenvalues -- -0.45037 -0.44735 -0.44495 -0.44268 -0.43707 Alpha occ. eigenvalues -- -0.42653 -0.41641 -0.41401 -0.40361 -0.40030 Alpha occ. eigenvalues -- -0.38855 -0.38612 -0.38266 -0.37714 -0.37564 Alpha occ. eigenvalues -- -0.37264 -0.37104 -0.36914 -0.36384 -0.35802 Alpha occ. eigenvalues -- -0.34537 -0.33720 -0.31638 -0.31006 -0.30504 Alpha occ. eigenvalues -- -0.30198 -0.29448 -0.28695 -0.28300 -0.28146 Alpha occ. eigenvalues -- -0.27424 -0.25973 -0.23937 Alpha virt. eigenvalues -- -0.06625 -0.03232 -0.01746 -0.01546 -0.00715 Alpha virt. eigenvalues -- -0.00331 0.01170 0.03325 0.03614 0.04309 Alpha virt. eigenvalues -- 0.08133 0.08736 0.10062 0.10737 0.10834 Alpha virt. eigenvalues -- 0.12450 0.12889 0.13002 0.13811 0.14551 Alpha virt. eigenvalues -- 0.14827 0.15183 0.15559 0.15740 0.16859 Alpha virt. eigenvalues -- 0.17218 0.17532 0.17664 0.18225 0.18478 Alpha virt. eigenvalues -- 0.18963 0.19866 0.20128 0.20881 0.21397 Alpha virt. eigenvalues -- 0.21778 0.22125 0.22604 0.23651 0.24349 Alpha virt. eigenvalues -- 0.25061 0.25377 0.26005 0.26884 0.27475 Alpha virt. eigenvalues -- 0.28951 0.30018 0.30208 0.30882 0.32179 Alpha virt. eigenvalues -- 0.33052 0.33495 0.34473 0.35376 0.36690 Alpha virt. eigenvalues -- 0.37579 0.38206 0.38856 0.40104 0.40637 Alpha virt. eigenvalues -- 0.43361 0.43770 0.44887 0.45180 0.48245 Alpha virt. eigenvalues -- 0.48745 0.50024 0.50432 0.50979 0.51836 Alpha virt. eigenvalues -- 0.52035 0.52639 0.52876 0.53482 0.54201 Alpha virt. eigenvalues -- 0.54290 0.54570 0.54915 0.55077 0.56297 Alpha virt. eigenvalues -- 0.57070 0.57416 0.57548 0.58361 0.58504 Alpha virt. eigenvalues -- 0.58821 0.59219 0.59395 0.59865 0.60382 Alpha virt. eigenvalues -- 0.60770 0.61183 0.61964 0.62234 0.62898 Alpha virt. eigenvalues -- 0.63764 0.64732 0.65127 0.65673 0.65823 Alpha virt. eigenvalues -- 0.66091 0.66206 0.66566 0.66721 0.67814 Alpha virt. eigenvalues -- 0.68636 0.69994 0.71118 0.71326 0.72643 Alpha virt. eigenvalues -- 0.72936 0.73788 0.74618 0.74928 0.75791 Alpha virt. eigenvalues -- 0.76913 0.77468 0.78307 0.78566 0.79018 Alpha virt. eigenvalues -- 0.79323 0.79946 0.80017 0.80766 0.81113 Alpha virt. eigenvalues -- 0.81779 0.82273 0.82756 0.83051 0.83795 Alpha virt. eigenvalues -- 0.84104 0.84421 0.84796 0.85792 0.86293 Alpha virt. eigenvalues -- 0.87131 0.87388 0.87989 0.88299 0.88592 Alpha virt. eigenvalues -- 0.89103 0.89683 0.90265 0.90724 0.91492 Alpha virt. eigenvalues -- 0.92658 0.93541 0.94145 0.95088 0.95575 Alpha virt. eigenvalues -- 0.95640 0.96137 0.97550 0.98358 0.98892 Alpha virt. eigenvalues -- 0.99423 0.99938 1.00401 1.01918 1.02546 Alpha virt. eigenvalues -- 1.03917 1.05045 1.05440 1.07410 1.09113 Alpha virt. eigenvalues -- 1.10679 1.11864 1.12717 1.13576 1.14070 Alpha virt. eigenvalues -- 1.15080 1.15597 1.16745 1.17058 1.17924 Alpha virt. eigenvalues -- 1.18743 1.19281 1.21133 1.21961 1.22108 Alpha virt. eigenvalues -- 1.22775 1.23229 1.25217 1.25771 1.27599 Alpha virt. eigenvalues -- 1.28252 1.28508 1.29955 1.30722 1.31349 Alpha virt. eigenvalues -- 1.32692 1.32989 1.34261 1.35139 1.35915 Alpha virt. eigenvalues -- 1.36575 1.36988 1.37255 1.37667 1.37914 Alpha virt. eigenvalues -- 1.38271 1.38944 1.39419 1.40005 1.41359 Alpha virt. eigenvalues -- 1.42846 1.43066 1.43598 1.44503 1.45330 Alpha virt. eigenvalues -- 1.46548 1.47458 1.48434 1.49294 1.49987 Alpha virt. eigenvalues -- 1.51529 1.51667 1.52225 1.53309 1.54508 Alpha virt. eigenvalues -- 1.56731 1.58526 1.59706 1.62709 1.63141 Alpha virt. eigenvalues -- 1.64713 1.65658 1.67846 1.68744 1.70367 Alpha virt. eigenvalues -- 1.71864 1.73330 1.74711 1.75100 1.75598 Alpha virt. eigenvalues -- 1.76419 1.76917 1.77278 1.78167 1.79597 Alpha virt. eigenvalues -- 1.80134 1.80354 1.80947 1.81421 1.81818 Alpha virt. eigenvalues -- 1.81857 1.83023 1.84704 1.85505 1.86131 Alpha virt. eigenvalues -- 1.87065 1.88395 1.89236 1.89943 1.91040 Alpha virt. eigenvalues -- 1.91513 1.92000 1.92517 1.93108 1.93266 Alpha virt. eigenvalues -- 1.93532 1.94041 1.95022 1.95738 1.96543 Alpha virt. eigenvalues -- 1.96647 1.97689 1.97931 1.98155 1.99951 Alpha virt. eigenvalues -- 2.00643 2.00894 2.02653 2.03670 2.05117 Alpha virt. eigenvalues -- 2.05385 2.06095 2.06198 2.06659 2.08328 Alpha virt. eigenvalues -- 2.08537 2.09736 2.10574 2.11147 2.12123 Alpha virt. eigenvalues -- 2.12366 2.12868 2.14440 2.15147 2.16306 Alpha virt. eigenvalues -- 2.17601 2.18431 2.20163 2.21394 2.22277 Alpha virt. eigenvalues -- 2.22915 2.24055 2.24676 2.25646 2.25951 Alpha virt. eigenvalues -- 2.26931 2.27382 2.27886 2.28484 2.29636 Alpha virt. eigenvalues -- 2.29963 2.30897 2.31049 2.32183 2.33103 Alpha virt. eigenvalues -- 2.34751 2.35207 2.35763 2.37055 2.37968 Alpha virt. eigenvalues -- 2.38821 2.39858 2.39941 2.40872 2.41389 Alpha virt. eigenvalues -- 2.42198 2.43937 2.45329 2.45795 2.46811 Alpha virt. eigenvalues -- 2.47834 2.49048 2.49156 2.50089 2.50360 Alpha virt. eigenvalues -- 2.51095 2.52591 2.53975 2.54307 2.55681 Alpha virt. eigenvalues -- 2.56978 2.57127 2.57793 2.58482 2.58752 Alpha virt. eigenvalues -- 2.58837 2.59473 2.60348 2.61204 2.61529 Alpha virt. eigenvalues -- 2.61762 2.64086 2.64776 2.65875 2.66388 Alpha virt. eigenvalues -- 2.67502 2.68721 2.69038 2.69303 2.69979 Alpha virt. eigenvalues -- 2.71952 2.73089 2.75160 2.75963 2.76234 Alpha virt. eigenvalues -- 2.77379 2.78690 2.79557 2.80394 2.82672 Alpha virt. eigenvalues -- 2.83413 2.83791 2.84602 2.87130 2.88971 Alpha virt. eigenvalues -- 2.89876 2.91544 2.91583 2.94152 2.94734 Alpha virt. eigenvalues -- 2.96735 2.98485 3.01750 3.04651 3.05416 Alpha virt. eigenvalues -- 3.06040 3.07327 3.09172 3.10810 3.13146 Alpha virt. eigenvalues -- 3.14247 3.18500 3.19269 3.20068 3.20405 Alpha virt. eigenvalues -- 3.24490 3.26115 3.27090 3.31092 3.32395 Alpha virt. eigenvalues -- 3.36208 3.36769 3.39442 3.40851 3.46224 Alpha virt. eigenvalues -- 3.47354 3.48178 3.48625 3.50506 3.52675 Alpha virt. eigenvalues -- 3.54839 3.56760 3.57674 3.78828 3.79989 Alpha virt. eigenvalues -- 3.84489 3.97290 4.03375 4.06675 4.08094 Alpha virt. eigenvalues -- 4.09342 4.10872 4.14904 4.15559 4.16390 Alpha virt. eigenvalues -- 4.18288 4.19789 4.23349 4.29352 4.32826 Alpha virt. eigenvalues -- 4.36785 4.37731 4.42260 4.43531 4.44055 Alpha virt. eigenvalues -- 4.44863 4.49146 4.53918 4.60199 4.64837 Alpha virt. eigenvalues -- 4.65020 4.77039 4.87309 4.91888 5.33074 Alpha virt. eigenvalues -- 5.70475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.346106 -0.000056 -0.000000 -0.000010 0.000008 -0.082389 2 F -0.000056 9.104066 -0.000001 0.000014 -0.000522 -0.000000 3 F -0.000000 -0.000001 9.080111 0.000000 -0.000000 -0.000000 4 O -0.000010 0.000014 0.000000 8.227628 -0.005533 0.003674 5 N 0.000008 -0.000522 -0.000000 -0.005533 6.764439 0.000010 6 N -0.082389 -0.000000 -0.000000 0.003674 0.000010 6.898096 7 N -0.000002 -0.000003 -0.000000 -0.018222 0.257364 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074682 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001717 0.000786 0.000000 0.224380 -0.036891 -0.003219 11 C -0.065164 -0.006040 -0.000000 -0.064412 0.003800 -0.064186 12 C 0.002365 -0.003659 -0.000000 -0.043672 0.228341 -0.003991 13 C -0.000200 -0.058784 0.000022 -0.055410 -0.008920 0.000048 14 C 0.003247 0.000093 -0.000000 -0.003966 -0.000082 -0.006472 15 C 0.292005 -0.000036 0.000000 -0.003671 0.000319 0.438447 16 C -0.000066 0.271603 0.003358 0.003110 -0.000173 -0.000001 17 C 0.000004 0.002985 0.003236 -0.008180 0.000947 0.000002 18 C -0.088579 -0.000000 -0.000000 0.000316 -0.000005 0.428464 19 C -0.000001 -0.037236 -0.037341 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000023 -0.041213 0.000931 -0.000000 0.000000 21 C -0.000001 0.000086 0.000000 -0.000230 0.381823 -0.000000 22 C 0.317697 0.000000 0.000000 -0.000010 -0.000000 -0.111445 23 C -0.000000 0.002569 0.288742 -0.000016 0.000013 0.000000 24 C 0.003007 -0.000000 -0.000000 0.000017 -0.000000 -0.067393 25 C 0.000000 -0.000000 0.000000 0.000290 -0.109110 -0.000000 26 C 0.000253 0.000000 0.000000 0.000000 0.000000 0.004838 27 C 0.000146 -0.000000 0.000000 -0.000081 0.000000 -0.008772 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001044 0.013384 0.000000 0.003199 -0.000016 0.003824 33 H -0.001601 0.000153 0.000000 -0.000491 -0.037175 0.002252 34 H 0.001386 0.012745 0.000000 0.003472 -0.033391 0.000167 35 H 0.000239 -0.000002 -0.000000 0.007859 -0.000002 0.007322 36 H -0.000183 0.000006 0.000000 -0.000393 -0.000001 0.000257 37 H 0.001109 -0.000000 0.000000 0.000211 0.000001 -0.000343 38 H 0.000013 0.000001 0.000000 0.287111 -0.008847 0.000033 39 H 0.000000 -0.000020 -0.000021 0.021059 0.000048 -0.000000 40 H 0.000000 -0.000489 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000935 0.000004 -0.000001 0.000000 42 H -0.000000 0.000392 0.000000 0.000001 -0.041598 -0.000000 43 H -0.029274 0.000000 -0.000000 -0.000000 0.000000 0.003942 44 H 0.000000 -0.000000 0.000000 0.000005 0.005013 -0.000000 45 H -0.000036 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000126 -0.000000 -0.000000 0.000363 -0.000000 0.017482 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 -0.001717 -0.065164 0.002365 2 F -0.000003 0.000002 0.000000 0.000786 -0.006040 -0.003659 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018222 -0.000017 -0.000000 0.224380 -0.064412 -0.043672 5 N 0.257364 -0.074682 0.000000 -0.036891 0.003800 0.228341 6 N 0.000003 0.000000 -0.000000 -0.003219 -0.064186 -0.003991 7 N 6.843559 -0.062798 -0.000000 -0.000270 -0.000001 -0.057806 8 N -0.062798 6.750918 0.000000 -0.000181 0.000001 0.005294 9 N -0.000000 0.000000 6.739241 -0.000000 0.000000 0.000000 10 C -0.000270 -0.000181 -0.000000 4.955368 0.346263 0.335589 11 C -0.000001 0.000001 0.000000 0.346263 5.161042 -0.053912 12 C -0.057806 0.005294 0.000000 0.335589 -0.053912 5.070921 13 C -0.001015 -0.000378 -0.000000 0.280862 -0.068441 -0.067974 14 C -0.000001 -0.000000 -0.000000 -0.045438 0.354375 0.005242 15 C -0.000023 -0.000000 0.000000 -0.039144 0.320859 -0.007923 16 C -0.000024 -0.000053 0.000000 -0.050861 -0.000340 -0.004856 17 C 0.000713 -0.000077 -0.000000 -0.041776 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000174 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 0.000006 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 -0.000103 -0.000000 -0.000000 0.000000 0.000000 43 H 0.467559 -0.000000 0.002228 -0.000010 -0.000001 0.000000 44 H -0.000000 0.499582 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002228 -0.000000 0.538377 -0.000133 -0.004261 0.000015 46 H -0.000010 -0.000000 -0.000133 0.518374 0.000014 -0.004158 47 H -0.000001 0.000000 -0.004261 0.000014 0.520223 -0.000135 48 H 0.000000 0.000000 0.000015 -0.004158 -0.000135 0.521132 Mulliken charges: 1 1 S 0.302592 2 F -0.302015 3 F -0.294389 4 O -0.579278 5 N -0.285136 6 N -0.461352 7 N -0.326597 8 N -0.506501 9 N -0.530245 10 C 0.218456 11 C -0.147882 12 C -0.117179 13 C -0.008085 14 C -0.381037 15 C 0.033623 16 C 0.337420 17 C -0.150983 18 C 0.258200 19 C -0.241806 20 C -0.190875 21 C 0.276467 22 C -0.392436 23 C 0.363005 24 C 0.053643 25 C 0.209532 26 C -0.156671 27 C -0.145874 28 C -0.118140 29 C -0.112402 30 C 0.042175 31 C 0.278210 32 H 0.160291 33 H 0.197359 34 H 0.181227 35 H 0.165302 36 H 0.144015 37 H 0.144417 38 H 0.351077 39 H 0.162122 40 H 0.176818 41 H 0.163824 42 H 0.194638 43 H 0.198595 44 H 0.173191 45 H 0.154728 46 H 0.168601 47 H 0.169937 48 H 0.169421 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.302592 2 F -0.302015 3 F -0.294389 4 O -0.228201 5 N -0.285136 6 N -0.461352 7 N -0.326597 8 N -0.506501 9 N -0.530245 10 C 0.218456 11 C 0.012409 12 C 0.261408 13 C -0.008085 14 C 0.072697 15 C 0.033623 16 C 0.337420 17 C 0.011139 18 C 0.258200 19 C -0.064987 20 C -0.027051 21 C 0.471105 22 C -0.193842 23 C 0.363005 24 C 0.053643 25 C 0.382723 26 C -0.001943 27 C 0.022727 28 C 0.051796 29 C 0.057019 30 C 0.042175 31 C 0.278210 Electronic spatial extent (au): = 17332.3073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1483 Y= -3.2550 Z= 5.0761 Tot= 7.9289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -247.8003 YY= -190.1427 ZZ= -165.9991 XY= -5.5188 XZ= 25.0441 YZ= -5.9419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4863 YY= 11.1713 ZZ= 35.3150 XY= -5.5188 XZ= 25.0441 YZ= -5.9419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -596.4287 YYY= 9.3044 ZZZ= -39.2115 XYY= 10.9104 XXY= -143.5635 XXZ= 217.1983 XZZ= -28.0091 YZZ= 14.5154 YYZ= -36.3874 XYZ= 22.2895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25069.1829 YYYY= -3016.9435 ZZZZ= -1928.9343 XXXY= -766.5714 XXXZ= 1592.2353 YYYX= 327.9843 YYYZ= 51.3255 ZZZX= 32.2578 ZZZY= 156.9822 XXYY= -3873.7693 XXZZ= -3343.1991 YYZZ= -812.5227 XXYZ= 100.5997 YYXZ= 55.0285 ZZXY= -54.6175 N-N= 3.094803900046D+03 E-N=-1.038960709163D+04 KE= 1.781272355981D+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 0.000933395 0.000463811 -0.001070153 2 9 -0.000338333 -0.000039822 -0.001394407 3 9 -0.001845745 -0.000246261 -0.000498250 4 8 0.001149365 0.001088305 -0.001572930 5 7 -0.001508976 0.000890115 0.000818884 6 7 0.000719821 0.000366426 -0.001487523 7 7 -0.000649714 0.001103053 0.000210000 8 7 -0.000171741 0.000976275 -0.000919205 9 7 0.001015341 0.000356298 -0.000478510 10 6 -0.001113446 -0.000640764 0.001836834 11 6 -0.000405345 0.000010927 0.000369009 12 6 0.000063677 -0.001001208 0.000634938 13 6 0.000276682 0.000115251 -0.000437332 14 6 -0.000136910 -0.000014629 0.000353295 15 6 -0.001448559 -0.000686463 0.001864732 16 6 0.000341567 -0.000277503 0.001674133 17 6 0.000501788 -0.000002685 0.000219771 18 6 0.000198232 -0.000052740 0.000549715 19 6 -0.000598968 -0.000080481 -0.000035541 20 6 -0.000843501 0.000063124 -0.000727746 21 6 0.001125339 -0.003606929 0.002277977 22 6 -0.000030056 -0.000198903 0.000116569 23 6 0.002754011 0.000305795 0.000877493 24 6 -0.000549741 -0.000058681 0.000183943 25 6 0.001076524 0.001105694 -0.002513643 26 6 0.000430835 -0.000369734 0.001062372 27 6 0.000298464 0.000099396 -0.000197212 28 6 0.001081297 -0.000048514 0.000656086 29 6 -0.000179700 0.000566833 -0.001788455 30 6 -0.000218231 -0.000087796 0.000139825 31 6 -0.001814811 -0.000577619 0.000705627 32 1 0.000342637 0.000029591 -0.000395294 33 1 -0.000312789 0.000302079 0.000354361 34 1 0.000290148 0.000276611 -0.000205545 35 1 -0.000053333 -0.000410360 -0.000335264 36 1 0.000095923 -0.000058643 -0.000027306 37 1 -0.000113596 0.000074435 -0.000007084 38 1 -0.000622263 -0.000081718 -0.000264970 39 1 -0.000509454 0.000128031 -0.000322375 40 1 0.000052511 -0.000020185 0.000210517 41 1 0.000237625 0.000056111 -0.000207047 42 1 0.000262990 -0.000059581 0.000021316 43 1 0.000013755 -0.000085572 0.000260694 44 1 0.000083556 0.000074188 -0.000261717 45 1 0.000182326 0.000197347 -0.000239950 46 1 0.000629044 0.000282865 -0.000370595 47 1 -0.000318870 -0.000180475 0.000389349 48 1 -0.000372772 -0.000045296 -0.000029384 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606929 RMS 0.000809663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003034178 RMS 0.000520125 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=-4.71380921D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06928646 RMS(Int)= 0.00139224 Iteration 2 RMS(Cart)= 0.00259738 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00073 0.00000 -0.00235 -0.00235 3.31086 R2 3.24016 -0.00076 0.00000 -0.00258 -0.00258 3.23758 R3 2.56038 -0.00141 0.00000 -0.00261 -0.00261 2.55777 R4 2.52789 0.00193 0.00000 0.00333 0.00333 2.53122 R5 2.64975 0.00208 0.00000 0.00459 0.00459 2.65434 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84603 R7 2.55189 0.00150 0.00000 0.00246 0.00246 2.55435 R8 2.73588 0.00039 0.00000 0.00102 0.00102 2.73690 R9 2.54079 -0.00174 0.00000 -0.00319 -0.00319 2.53760 R10 2.44933 0.00199 0.00000 0.00308 0.00309 2.45242 R11 2.60065 0.00123 0.00000 0.00262 0.00262 2.60327 R12 2.50272 -0.00074 0.00000 -0.00128 -0.00127 2.50145 R13 2.49601 0.00303 0.00000 0.00510 0.00510 2.50110 R14 2.55541 0.00127 0.00000 0.00255 0.00255 2.55796 R15 2.19714 0.00118 0.00000 0.00093 0.00093 2.19807 R16 2.95332 0.00056 0.00000 0.00212 0.00212 2.95544 R17 2.92331 0.00037 0.00000 0.00131 0.00131 2.92462 R18 2.90072 0.00010 0.00000 0.00036 0.00036 2.90108 R19 2.89307 0.00025 0.00000 0.00085 0.00085 2.89392 R20 2.84367 0.00062 0.00000 0.00195 0.00195 2.84562 R21 2.06967 -0.00049 0.00000 -0.00143 -0.00143 2.06824 R22 2.06594 -0.00020 0.00000 -0.00059 -0.00059 2.06535 R23 2.06024 -0.00038 0.00000 -0.00110 -0.00110 2.05914 R24 2.63601 0.00036 0.00000 0.00078 0.00078 2.63679 R25 2.63959 0.00054 0.00000 0.00119 0.00119 2.64078 R26 2.06122 0.00004 0.00000 0.00011 0.00011 2.06133 R27 2.06565 -0.00007 0.00000 -0.00020 -0.00020 2.06545 R28 2.06593 -0.00011 0.00000 -0.00031 -0.00031 2.06562 R29 2.61715 0.00010 0.00000 0.00019 0.00019 2.61734 R30 2.62874 0.00022 0.00000 0.00048 0.00048 2.62921 R31 2.04901 -0.00007 0.00000 -0.00021 -0.00021 2.04881 R32 2.59547 -0.00006 0.00000 -0.00023 -0.00024 2.59523 R33 2.77817 0.00018 0.00000 0.00051 0.00051 2.77868 R34 2.62203 0.00003 0.00000 0.00004 0.00004 2.62207 R35 2.04713 0.00012 0.00000 0.00035 0.00035 2.04748 R36 2.62027 0.00011 0.00000 0.00021 0.00021 2.62048 R37 2.04866 0.00012 0.00000 0.00034 0.00034 2.04900 R38 2.04347 -0.00007 0.00000 -0.00018 -0.00018 2.04328 R39 2.04175 0.00021 0.00000 0.00059 0.00059 2.04234 R40 2.64974 0.00091 0.00000 0.00200 0.00200 2.65173 R41 2.64975 0.00118 0.00000 0.00259 0.00259 2.65234 R42 2.04317 0.00024 0.00000 0.00067 0.00067 2.04384 R43 2.61738 -0.00019 0.00000 -0.00039 -0.00039 2.61699 R44 2.05133 -0.00029 0.00000 -0.00083 -0.00083 2.05050 R45 2.61908 -0.00035 0.00000 -0.00073 -0.00073 2.61835 R46 2.04955 -0.00033 0.00000 -0.00093 -0.00093 2.04862 R47 2.64986 0.00090 0.00000 0.00200 0.00200 2.65186 R48 2.05024 -0.00005 0.00000 -0.00015 -0.00015 2.05009 R49 2.64814 0.00062 0.00000 0.00137 0.00137 2.64951 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.70211 -0.00085 0.00000 -0.00207 -0.00207 2.70004 A1 1.55971 0.00089 0.00000 0.00272 0.00273 1.56244 A2 1.87450 -0.00024 0.00000 -0.00151 -0.00151 1.87299 A3 2.09578 -0.00024 0.00000 -0.00066 -0.00066 2.09512 A4 1.90842 0.00052 0.00000 0.00162 0.00162 1.91004 A5 2.27824 -0.00028 0.00000 -0.00082 -0.00082 2.27742 A6 1.95999 -0.00058 0.00000 -0.00118 -0.00117 1.95882 A7 1.79074 0.00127 0.00000 0.00435 0.00435 1.79509 A8 1.78904 0.00112 0.00000 0.00613 0.00612 1.79516 A9 1.87317 0.00058 0.00000 0.00530 0.00530 1.87847 A10 1.90497 -0.00011 0.00000 -0.00034 -0.00035 1.90462 A11 1.93300 -0.00041 0.00000 -0.00422 -0.00421 1.92878 A12 1.91914 -0.00023 0.00000 -0.00016 -0.00017 1.91897 A13 1.90517 -0.00017 0.00000 -0.00121 -0.00121 1.90396 A14 1.92765 0.00035 0.00000 0.00075 0.00075 1.92840 A15 1.93771 0.00027 0.00000 0.00376 0.00373 1.94145 A16 1.96820 0.00025 0.00000 0.00487 0.00485 1.97305 A17 1.85570 -0.00015 0.00000 -0.00287 -0.00286 1.85284 A18 1.91768 -0.00009 0.00000 0.00219 0.00216 1.91984 A19 1.90683 -0.00028 0.00000 -0.00633 -0.00633 1.90050 A20 1.87489 -0.00004 0.00000 -0.00243 -0.00242 1.87247 A21 1.94773 -0.00041 0.00000 -0.00168 -0.00168 1.94604 A22 1.89449 -0.00032 0.00000 -0.00482 -0.00482 1.88967 A23 1.87874 0.00024 0.00000 0.00224 0.00224 1.88098 A24 1.88993 0.00049 0.00000 0.00291 0.00291 1.89283 A25 1.94354 0.00021 0.00000 0.00293 0.00293 1.94647 A26 1.90870 -0.00023 0.00000 -0.00187 -0.00187 1.90683 A27 2.15182 -0.00036 0.00000 -0.00151 -0.00151 2.15031 A28 2.10269 0.00036 0.00000 0.00138 0.00138 2.10407 A29 2.02863 0.00000 0.00000 0.00013 0.00013 2.02876 A30 1.91706 0.00080 0.00000 0.00567 0.00567 1.92273 A31 1.93154 -0.00000 0.00000 -0.00033 -0.00033 1.93121 A32 1.92188 -0.00018 0.00000 -0.00153 -0.00153 1.92035 A33 1.90171 -0.00033 0.00000 -0.00125 -0.00126 1.90045 A34 1.89815 -0.00025 0.00000 -0.00097 -0.00097 1.89718 A35 1.89294 -0.00006 0.00000 -0.00170 -0.00170 1.89124 A36 1.98190 -0.00044 0.00000 -0.00131 -0.00132 1.98058 A37 2.11087 -0.00013 0.00000 -0.00083 -0.00085 2.11003 A38 2.19021 0.00057 0.00000 0.00197 0.00196 2.19217 A39 2.08300 -0.00003 0.00000 -0.00014 -0.00015 2.08285 A40 2.04122 0.00005 0.00000 0.00018 0.00017 2.04139 A41 2.15897 -0.00002 0.00000 -0.00004 -0.00004 2.15893 A42 2.13395 0.00005 0.00000 0.00037 0.00037 2.13433 A43 2.04949 0.00058 0.00000 0.00360 0.00360 2.05309 A44 2.09971 -0.00063 0.00000 -0.00394 -0.00394 2.09576 A45 1.99888 0.00019 0.00000 0.00083 0.00082 1.99970 A46 2.07271 0.00105 0.00000 0.00416 0.00416 2.07687 A47 2.21158 -0.00124 0.00000 -0.00497 -0.00497 2.20661 A48 2.05018 -0.00022 0.00000 -0.00103 -0.00103 2.04915 A49 2.11160 -0.00007 0.00000 -0.00063 -0.00063 2.11097 A50 2.12140 0.00029 0.00000 0.00166 0.00166 2.12306 A51 2.06914 -0.00039 0.00000 -0.00170 -0.00170 2.06744 A52 2.12319 -0.00011 0.00000 -0.00103 -0.00103 2.12216 A53 2.09086 0.00050 0.00000 0.00273 0.00273 2.09358 A54 1.93030 -0.00122 0.00000 -0.00500 -0.00500 1.92530 A55 2.14337 0.00039 0.00000 0.00116 0.00116 2.14453 A56 2.20950 0.00082 0.00000 0.00384 0.00384 2.21334 A57 1.92428 -0.00006 0.00000 -0.00106 -0.00106 1.92322 A58 2.10812 -0.00014 0.00000 -0.00056 -0.00056 2.10756 A59 2.25077 0.00020 0.00000 0.00162 0.00162 2.25239 A60 2.07046 -0.00018 0.00000 -0.00070 -0.00070 2.06976 A61 2.08724 -0.00039 0.00000 -0.00156 -0.00156 2.08569 A62 2.12548 0.00057 0.00000 0.00226 0.00226 2.12774 A63 2.12927 -0.00107 0.00000 -0.00430 -0.00430 2.12497 A64 2.08134 0.00097 0.00000 0.00384 0.00384 2.08518 A65 2.07257 0.00010 0.00000 0.00046 0.00046 2.07303 A66 2.00623 -0.00168 0.00000 -0.00708 -0.00708 1.99915 A67 2.12190 0.00068 0.00000 0.00256 0.00256 2.12445 A68 2.15505 0.00100 0.00000 0.00452 0.00452 2.15957 A69 2.10991 -0.00013 0.00000 -0.00046 -0.00046 2.10945 A70 2.09909 0.00027 0.00000 0.00148 0.00148 2.10057 A71 2.07415 -0.00013 0.00000 -0.00101 -0.00101 2.07314 A72 2.10794 0.00030 0.00000 0.00143 0.00143 2.10937 A73 2.06872 0.00057 0.00000 0.00381 0.00381 2.07253 A74 2.10653 -0.00088 0.00000 -0.00524 -0.00524 2.10129 A75 2.09334 -0.00045 0.00000 -0.00188 -0.00188 2.09146 A76 2.10213 -0.00032 0.00000 -0.00246 -0.00246 2.09967 A77 2.08771 0.00077 0.00000 0.00434 0.00434 2.09205 A78 2.09493 -0.00081 0.00000 -0.00361 -0.00361 2.09133 A79 2.10090 0.00002 0.00000 -0.00060 -0.00060 2.10030 A80 2.08735 0.00079 0.00000 0.00421 0.00421 2.09156 A81 2.08767 0.00099 0.00000 0.00406 0.00406 2.09172 A82 2.09576 -0.00030 0.00000 -0.00127 -0.00127 2.09449 A83 2.09976 -0.00068 0.00000 -0.00278 -0.00278 2.09697 A84 3.14028 0.00002 0.00000 0.00139 0.00139 3.14166 A85 3.14113 -0.00001 0.00000 -0.00037 -0.00037 3.14076 D1 0.00636 -0.00003 0.00000 -0.00045 -0.00045 0.00591 D2 3.12720 -0.00013 0.00000 -0.00880 -0.00878 3.11842 D3 -0.00496 0.00004 0.00000 0.00206 0.00206 -0.00290 D4 3.13121 0.00003 0.00000 0.00118 0.00118 3.13238 D5 -2.77200 -0.00042 0.00000 -0.02403 -0.02403 -2.79603 D6 -0.69278 -0.00043 0.00000 -0.02138 -0.02138 -0.71416 D7 1.43309 -0.00033 0.00000 -0.02339 -0.02338 1.40971 D8 3.10663 -0.00004 0.00000 -0.00111 -0.00112 3.10551 D9 0.00209 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-0.00339 3.14156 D28 -0.00806 -0.00000 0.00000 -0.00026 -0.00025 -0.00831 D29 3.13937 -0.00000 0.00000 0.00015 0.00015 3.13953 D30 -0.89063 -0.00019 0.00000 -0.04679 -0.04680 -0.93743 D31 1.27010 0.00008 0.00000 -0.03743 -0.03742 1.23268 D32 -2.96283 0.00008 0.00000 -0.03951 -0.03951 -3.00234 D33 -2.96073 -0.00027 0.00000 -0.04939 -0.04939 -3.01012 D34 -0.80000 0.00001 0.00000 -0.04002 -0.04002 -0.84002 D35 1.25026 0.00001 0.00000 -0.04210 -0.04211 1.20816 D36 1.20527 -0.00045 0.00000 -0.04944 -0.04945 1.15582 D37 -2.91718 -0.00017 0.00000 -0.04008 -0.04007 -2.95726 D38 -0.86692 -0.00017 0.00000 -0.04216 -0.04216 -0.90908 D39 1.16834 -0.00057 0.00000 -0.04783 -0.04783 1.12051 D40 -0.91578 -0.00024 0.00000 -0.04274 -0.04273 -0.95852 D41 -3.01490 -0.00040 0.00000 -0.04411 -0.04411 -3.05900 D42 -3.06442 -0.00007 0.00000 -0.04170 -0.04170 -3.10613 D43 1.13464 0.00026 0.00000 -0.03661 -0.03661 1.09803 D44 -0.96447 0.00010 0.00000 -0.03798 -0.03798 -1.00245 D45 -0.96076 -0.00020 0.00000 -0.04283 -0.04283 -1.00359 D46 -3.04488 0.00012 0.00000 -0.03774 -0.03774 -3.08262 D47 1.13919 -0.00003 0.00000 -0.03911 -0.03911 1.10008 D48 -3.07681 -0.00008 0.00000 -0.07113 -0.07113 3.13524 D49 0.07491 -0.00007 0.00000 -0.07049 -0.07049 0.00442 D50 1.14769 -0.00044 0.00000 -0.07437 -0.07437 1.07332 D51 -1.98377 -0.00043 0.00000 -0.07373 -0.07373 -2.05750 D52 -0.96431 -0.00026 0.00000 -0.07386 -0.07386 -1.03817 D53 2.18741 -0.00025 0.00000 -0.07322 -0.07322 2.11419 D54 1.12185 0.00024 0.00000 0.00925 0.00926 1.13111 D55 -0.97865 0.00013 0.00000 0.00734 0.00735 -0.97130 D56 -3.07135 0.00032 0.00000 0.01066 0.01066 -3.06069 D57 -1.06745 -0.00021 0.00000 -0.00131 -0.00131 -1.06876 D58 3.11524 -0.00032 0.00000 -0.00322 -0.00322 3.11202 D59 1.02254 -0.00013 0.00000 0.00009 0.00009 1.02263 D60 -3.12021 0.00005 0.00000 0.00410 0.00410 -3.11611 D61 1.06248 -0.00006 0.00000 0.00219 0.00219 1.06466 D62 -1.03023 0.00013 0.00000 0.00550 0.00550 -1.02473 D63 1.94184 -0.00012 0.00000 -0.00040 -0.00040 1.94144 D64 -1.22312 -0.00025 0.00000 -0.00984 -0.00984 -1.23296 D65 -2.16959 0.00034 0.00000 0.00970 0.00970 -2.15989 D66 0.94864 0.00022 0.00000 0.00026 0.00026 0.94890 D67 -0.09707 -0.00006 0.00000 0.00190 0.00190 -0.09517 D68 3.02116 -0.00018 0.00000 -0.00754 -0.00755 3.01362 D69 0.00439 -0.00016 0.00000 -0.00672 -0.00672 -0.00232 D70 -3.13710 -0.00002 0.00000 -0.00079 -0.00080 -3.13789 D71 3.13625 -0.00016 0.00000 -0.00732 -0.00732 3.12893 D72 -0.00524 -0.00003 0.00000 -0.00140 -0.00140 -0.00664 D73 3.13626 0.00003 0.00000 0.00128 0.00128 3.13754 D74 0.00402 -0.00007 0.00000 -0.00323 -0.00324 0.00078 D75 0.00411 0.00004 0.00000 0.00189 0.00189 0.00600 D76 -3.12813 -0.00006 0.00000 -0.00263 -0.00263 -3.13077 D77 -3.13913 0.00014 0.00000 0.00613 0.00613 -3.13301 D78 0.00272 0.00011 0.00000 0.00500 0.00500 0.00772 D79 0.00236 0.00001 0.00000 0.00034 0.00034 0.00270 D80 -3.13897 -0.00002 0.00000 -0.00079 -0.00079 -3.13977 D81 -0.00025 -0.00003 0.00000 -0.00132 -0.00132 -0.00157 D82 -3.14158 -0.00002 0.00000 -0.00113 -0.00113 3.14048 D83 3.13173 0.00008 0.00000 0.00336 0.00335 3.13508 D84 -0.00960 0.00008 0.00000 0.00355 0.00354 -0.00606 D85 0.00291 -0.00006 0.00000 -0.00329 -0.00329 -0.00038 D86 -3.13269 -0.00004 0.00000 -0.00231 -0.00230 -3.13500 D87 3.13710 0.00000 0.00000 0.00033 0.00032 3.13741 D88 0.00150 0.00002 0.00000 0.00131 0.00130 0.00280 D89 -3.02721 0.00000 0.00000 -0.00048 -0.00048 -3.02769 D90 0.11558 -0.00000 0.00000 -0.00082 -0.00082 0.11476 D91 0.12207 -0.00006 0.00000 -0.00422 -0.00422 0.11785 D92 -3.01833 -0.00006 0.00000 -0.00456 -0.00456 -3.02289 D93 3.14127 0.00001 0.00000 0.00060 0.00060 -3.14132 D94 0.00189 0.00001 0.00000 0.00033 0.00033 0.00222 D95 -0.00058 0.00004 0.00000 0.00174 0.00174 0.00115 D96 -3.13996 0.00003 0.00000 0.00146 0.00146 -3.13849 D97 3.14093 -0.00000 0.00000 -0.00013 -0.00013 3.14080 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00275 D99 -0.00092 -0.00001 0.00000 -0.00031 -0.00031 -0.00123 D100 3.13843 0.00000 0.00000 -0.00003 -0.00003 3.13840 D101 -3.13456 -0.00002 0.00000 -0.00075 -0.00075 -3.13532 D102 0.01698 -0.00005 0.00000 -0.00217 -0.00217 0.01481 D103 0.00584 -0.00001 0.00000 -0.00041 -0.00041 0.00543 D104 -3.12580 -0.00004 0.00000 -0.00183 -0.00183 -3.12763 D105 3.13535 0.00002 0.00000 0.00111 0.00111 3.13646 D106 -0.00447 0.00003 0.00000 0.00129 0.00129 -0.00318 D107 -0.00508 0.00002 0.00000 0.00078 0.00078 -0.00430 D108 3.13828 0.00002 0.00000 0.00096 0.00096 3.13924 D109 -0.00258 -0.00001 0.00000 -0.00025 -0.00025 -0.00283 D110 -3.13971 -0.00002 0.00000 -0.00065 -0.00065 -3.14036 D111 3.12920 0.00003 0.00000 0.00116 0.00116 3.13036 D112 -0.00793 0.00002 0.00000 0.00076 0.00076 -0.00717 D113 0.00108 -0.00001 0.00000 -0.00049 -0.00049 0.00060 D114 -3.13950 0.00000 0.00000 0.00005 0.00005 -3.13945 D115 3.14088 -0.00001 0.00000 -0.00066 -0.00066 3.14021 D116 0.00029 -0.00000 0.00000 -0.00013 -0.00013 0.00017 D117 -0.00151 0.00001 0.00000 0.00055 0.00055 -0.00097 D118 -3.14105 -0.00000 0.00000 -0.00008 -0.00008 -3.14113 D119 3.13566 0.00002 0.00000 0.00093 0.00093 3.13658 D120 -0.00388 0.00001 0.00000 0.00029 0.00030 -0.00358 D121 0.00226 -0.00000 0.00000 -0.00018 -0.00018 0.00208 D122 -3.14140 0.00001 0.00000 0.00045 0.00045 -3.14095 D123 -3.14034 -0.00002 0.00000 -0.00072 -0.00072 -3.14106 D124 -0.00081 -0.00000 0.00000 -0.00008 -0.00008 -0.00089 Item Value Threshold Converged? Maximum Force 0.003034 0.000002 NO RMS Force 0.000520 0.000001 NO Maximum Displacement 0.412090 0.000006 NO RMS Displacement 0.069498 0.000004 NO Predicted change in Energy=-2.517092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759571 -1.706136 2.598878 2 9 0 -3.566044 -1.249826 1.714173 3 9 0 -6.994269 -1.158501 -1.468989 4 8 0 -0.874684 0.281062 -1.232516 5 7 0 -2.108682 2.058938 0.712136 6 7 0 1.539070 -1.019064 0.256684 7 7 0 -1.732329 2.749164 -0.387429 8 7 0 -3.435884 3.797676 0.647716 9 7 0 8.620504 0.969902 -1.704671 10 6 0 -1.566912 -0.212431 -0.114380 11 6 0 -0.895943 -1.563030 0.299894 12 6 0 -1.455367 0.809332 1.042663 13 6 0 -3.039456 -0.469824 -0.463890 14 6 0 -0.823483 -2.532344 -0.883474 15 6 0 0.472573 -1.381332 0.901307 16 6 0 -3.966061 -0.969584 0.451853 17 6 0 -3.518275 -0.217972 -1.752356 18 6 0 2.648553 -0.967951 1.071660 19 6 0 -5.295531 -1.209572 0.146506 20 6 0 -4.844035 -0.442619 -2.109655 21 6 0 -3.125067 2.697334 1.314322 22 6 0 2.412107 -1.310354 2.380440 23 6 0 -5.713119 -0.935386 -1.147986 24 6 0 3.938854 -0.562803 0.494517 25 6 0 -2.561565 3.780944 -0.385514 26 6 0 5.129434 -0.619590 1.235037 27 6 0 3.989014 -0.105044 -0.831346 28 6 0 6.333584 -0.226398 0.675359 29 6 0 5.188324 0.289659 -1.402021 30 6 0 6.370433 0.232523 -0.650272 31 6 0 7.610854 0.638585 -1.231598 32 1 0 -1.536520 -1.996463 1.074266 33 1 0 -0.396919 1.013335 1.223160 34 1 0 -1.908981 0.428630 1.957340 35 1 0 -0.168262 -2.131726 -1.658108 36 1 0 -1.816695 -2.695303 -1.309625 37 1 0 -0.427791 -3.496525 -0.553923 38 1 0 -1.066810 1.236830 -1.294851 39 1 0 -2.814807 0.161151 -2.485055 40 1 0 -5.977686 -1.597196 0.893724 41 1 0 -5.203747 -0.242234 -3.112710 42 1 0 -3.592772 2.333887 2.218909 43 1 0 3.103095 -1.344897 3.210734 44 1 0 -2.524067 4.542088 -1.152982 45 1 0 5.122220 -0.981578 2.257930 46 1 0 3.069289 -0.063459 -1.403719 47 1 0 7.248806 -0.275139 1.255803 48 1 0 5.217073 0.644054 -2.427159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438679 0.000000 3 F 8.773225 4.679058 0.000000 4 O 4.615120 4.274344 6.291072 0.000000 5 N 5.095336 3.751786 6.243251 2.909513 0.000000 6 N 2.562335 5.314105 8.707196 3.119976 4.794541 7 N 5.914161 4.875568 6.642863 2.746134 1.351702 8 N 7.190329 5.160577 6.458037 4.739366 2.188339 9 N 9.352860 12.850200 15.760926 9.531843 11.051805 10 C 3.873686 2.901090 5.673290 1.404615 2.477047 11 C 2.836642 3.037717 6.362560 2.397793 3.841788 12 C 3.695313 3.024238 6.392198 2.406803 1.448303 13 C 5.034046 2.372689 4.138241 2.416787 2.940070 14 C 3.913497 3.989268 6.348926 2.835438 5.027681 15 C 1.752032 4.121707 7.837198 3.021896 4.305127 16 C 5.242502 1.353514 3.591012 3.736018 3.562240 17 C 6.280751 3.617157 3.612122 2.740044 3.639367 18 C 2.538812 6.254078 9.973726 4.391180 5.650008 19 C 6.551715 2.334594 2.344811 4.864934 4.599902 20 C 7.427460 4.111751 2.355088 4.129024 4.658589 21 C 6.010910 3.991793 6.130661 4.170009 1.342839 22 C 1.713252 6.015469 10.164697 5.137028 5.879872 23 C 7.518562 3.591763 1.339465 4.989725 5.041627 24 C 3.980375 7.634334 11.124000 5.183136 6.594965 25 C 7.074220 5.543132 6.724648 3.976450 2.091709 26 C 4.704927 8.731443 12.433275 6.553581 7.735519 27 C 4.975865 8.054135 11.052097 4.895464 6.651845 28 C 6.079406 10.006457 13.531397 7.473729 8.746197 29 C 6.293190 9.419110 12.268546 6.065383 7.800404 30 C 6.767358 10.320927 13.461816 7.268637 8.779939 31 C 8.192090 11.711819 14.717183 8.493066 10.013235 32 H 2.771420 2.255197 6.079255 3.308533 4.111542 33 H 3.259692 3.925092 7.449132 2.606690 2.069918 34 H 3.477063 2.371118 6.333945 3.356595 2.061145 35 H 4.377663 4.867746 6.897630 2.549845 5.190853 36 H 4.784558 3.780605 5.403186 3.122832 5.174512 37 H 3.815164 4.476667 7.030101 3.863983 5.940662 38 H 5.211319 4.635068 6.395522 0.976877 2.406108 39 H 6.489169 4.493187 4.499086 2.312425 3.784474 40 H 6.950544 2.570957 2.609273 5.838612 5.326301 41 H 8.386084 5.195778 2.597562 4.748658 5.431783 42 H 5.950551 3.619181 6.112900 4.849168 2.132718 43 H 2.448870 6.835653 11.130647 6.181338 6.707585 44 H 7.993687 6.546187 7.251157 4.569806 3.133249 45 H 4.435531 8.709395 12.677955 7.052683 7.995009 46 H 4.904484 7.426733 10.123170 3.962692 5.982708 47 H 6.779511 10.868353 14.528248 8.514234 9.659506 48 H 7.117146 9.893460 12.380798 6.218395 8.094674 6 7 8 9 10 6 N 0.000000 7 N 5.031548 0.000000 8 N 6.935709 2.252332 0.000000 9 N 7.612464 10.586881 12.605020 0.000000 10 C 3.230397 2.978753 4.489411 10.378361 0.000000 11 C 2.495407 4.446007 5.942176 10.049716 1.563950 12 C 3.595476 2.425865 3.606748 10.444941 1.547641 13 C 4.667311 3.475099 4.427683 11.813849 1.535186 14 C 3.028470 5.382043 7.017003 10.105889 2.554640 15 C 1.297765 4.856278 6.493264 8.871765 2.560751 16 C 5.508812 4.418489 4.800648 12.916417 2.578724 17 C 5.500430 3.722435 4.678949 12.196855 2.547707 18 C 1.377589 5.927732 7.740239 6.864946 4.443832 19 C 6.838143 5.352858 5.364889 14.206794 3.868456 20 C 6.831975 4.778730 5.250342 13.544484 3.843650 21 C 6.056763 2.199628 1.323527 12.249767 3.596633 22 C 2.314602 6.427841 7.955708 7.773796 4.823085 23 C 7.387446 5.477322 5.550876 14.470411 4.333826 24 C 2.454323 6.626407 8.568781 5.394763 5.550403 25 C 6.345684 1.323709 1.353616 11.605206 4.124305 26 C 3.742655 7.814390 9.655146 4.832799 6.843080 27 C 2.832219 6.409160 8.517508 4.834140 5.603024 28 C 4.877599 8.662704 10.565815 3.510795 7.939882 29 C 4.216766 7.414445 9.533340 3.512006 6.895167 30 C 5.072584 8.488658 10.514701 2.591970 7.967848 31 C 6.467561 9.615728 11.642254 1.163170 9.284599 32 H 3.329115 4.969494 6.112411 10.940154 2.143962 33 H 2.968632 2.718533 4.161610 9.480928 2.158797 34 H 4.108176 3.303639 3.923904 11.161244 2.195449 35 H 2.796324 5.280532 7.152062 9.320123 2.832492 36 H 4.065004 5.522661 6.972211 11.069097 2.766884 37 H 3.265492 6.382646 7.981098 10.156025 3.503721 38 H 3.779805 1.885069 3.992995 9.699652 1.934935 39 H 5.278853 3.502799 4.839866 11.490405 2.704978 40 H 7.565823 6.209288 5.968746 15.048217 4.731678 41 H 7.577721 5.331637 5.795430 13.948540 4.713538 42 H 6.436491 3.229040 2.153123 12.900351 4.004009 43 H 3.358385 7.286250 8.704789 7.743469 5.843614 44 H 7.030124 2.104162 2.151295 11.716072 4.959869 45 H 4.104310 8.240219 9.933540 5.634579 7.138903 46 H 2.451874 5.656786 7.837986 5.654591 4.814452 47 H 5.844035 9.618077 11.450772 3.492290 8.921783 48 H 4.847337 7.542292 9.709472 3.494497 7.218377 11 12 13 14 15 11 C 0.000000 12 C 2.548091 0.000000 13 C 2.524503 2.532841 0.000000 14 C 1.531397 3.908463 3.056236 0.000000 15 C 1.505838 2.921634 3.876720 2.487977 0.000000 16 C 3.130638 3.133239 1.395328 3.755145 4.480292 17 C 3.591314 3.622578 1.397441 3.656936 4.931754 18 C 3.676030 4.472330 5.912655 4.280760 2.221440 19 C 4.416428 4.430117 2.451466 4.775961 5.819815 20 C 4.759063 4.794535 2.442496 4.694178 6.181698 21 C 4.914139 2.535005 3.633215 6.121857 5.454275 22 C 3.916084 4.608695 6.206146 4.755569 2.440219 23 C 5.069071 5.096219 2.798788 5.150610 6.531559 24 C 4.941011 5.592927 7.044430 5.334586 3.584770 25 C 5.639339 3.477620 4.278264 6.567077 6.124622 26 C 6.170068 6.740803 8.345031 6.601813 4.730537 27 C 5.221899 5.830032 7.047516 5.390234 4.122663 28 C 7.361632 7.866092 9.445159 7.679255 5.977991 29 C 6.583865 7.098251 8.315845 6.661413 5.507798 30 C 7.545001 8.027569 9.437904 7.710467 6.308461 31 C 8.919538 9.348677 10.735318 9.017428 7.719093 32 H 1.094466 2.807146 2.637303 2.151357 2.108259 33 H 2.781925 1.092936 3.468271 4.146288 2.567886 34 H 2.782101 1.089649 2.819139 4.244514 3.172219 35 H 2.164880 4.195310 3.525881 1.090810 2.743058 36 H 2.172642 4.236305 2.676410 1.092991 3.443179 37 H 2.164849 4.705891 3.998727 1.093079 2.720733 38 H 3.226705 2.407842 2.737608 3.799357 3.748010 39 H 3.796153 3.835754 2.129251 3.712863 4.965236 40 H 5.116436 5.124933 3.427431 5.531614 6.453875 41 H 5.652215 5.694143 3.428148 5.422251 7.044890 42 H 5.112873 2.876860 3.919740 6.401090 5.662682 43 H 4.951048 5.488242 7.211071 5.795738 3.500632 44 H 6.483372 4.460543 5.085247 7.280948 6.948875 45 H 6.355335 6.924513 8.618768 6.901064 4.859985 46 H 4.568815 5.217189 6.193963 4.638935 3.713875 47 H 8.301166 8.774060 10.432813 8.650626 6.875076 48 H 7.048191 7.522528 8.559522 6.997198 6.139312 16 17 18 19 20 16 C 0.000000 17 C 2.371491 0.000000 18 C 6.643590 6.824024 0.000000 19 C 1.385035 2.783449 8.001423 0.000000 20 C 2.758596 1.391319 8.156937 2.425350 0.000000 21 C 3.859717 4.249486 6.843090 4.619375 4.953562 22 C 6.672076 7.310454 1.373336 8.025479 8.577034 23 C 2.369149 2.386899 8.651327 1.387540 1.386698 24 C 7.915489 7.795904 1.470413 9.263546 9.161621 25 C 5.024073 4.332998 7.198659 5.715143 5.101060 26 C 9.135858 9.157984 2.510541 10.498232 10.520854 27 C 8.104150 7.564416 2.482513 9.401008 8.931449 28 C 10.328842 10.146576 3.779737 11.682579 11.521381 29 C 9.424718 8.728419 3.761797 10.703124 10.083909 30 C 10.464361 9.960124 4.273005 11.781732 11.329162 31 C 11.808690 11.174184 5.701788 13.110668 12.532527 32 H 2.710082 3.883320 4.309603 3.950962 4.846797 33 H 4.155197 4.484716 3.636392 5.486065 5.744937 34 H 2.907417 4.095090 4.848297 4.175110 5.090586 35 H 4.497309 3.859265 4.091510 5.513247 4.991977 36 H 3.271189 3.037853 5.347214 4.053395 3.857385 37 H 4.462776 4.662214 4.301174 5.423620 5.590157 38 H 4.040408 2.887116 4.925987 5.093572 4.213299 39 H 3.351027 1.084182 6.616146 3.867556 2.150171 40 H 2.153087 3.866873 8.650989 1.083478 3.411524 41 H 3.842787 2.166095 8.927162 3.400978 1.084281 42 H 3.764938 4.721067 7.153493 4.444136 5.292552 43 H 7.597713 8.351333 2.219084 8.941182 9.606119 44 H 5.918900 4.899578 7.878170 6.515464 5.580751 45 H 9.266009 9.556341 2.743438 10.632010 10.894610 46 H 7.332146 6.598592 2.668824 8.584112 7.953792 47 H 11.265071 11.179549 4.655773 12.627910 12.553532 48 H 9.758201 8.803678 4.630074 10.980643 10.124602 21 22 23 24 25 21 C 0.000000 22 C 6.917981 0.000000 23 C 5.094864 8.866211 0.000000 24 C 7.823014 2.538995 9.797817 0.000000 25 C 2.093129 7.636048 5.723410 7.867531 0.000000 26 C 8.896350 3.028691 11.105831 1.403237 9.007905 27 C 7.941496 3.775576 9.742747 1.403557 7.629532 28 C 9.920815 4.411377 12.204521 2.424996 9.813660 29 C 9.071267 4.957261 10.973001 2.425845 8.560557 30 C 10.004970 5.218623 12.150060 2.802795 9.614675 31 C 11.224088 6.623606 13.416879 4.231594 10.680280 32 H 4.961132 4.215269 4.848533 5.689570 6.046495 33 H 3.207328 3.824847 6.138554 4.670552 3.864348 34 H 2.653178 4.677059 5.096573 6.109007 4.141599 35 H 6.395144 4.862390 5.695340 4.895275 6.504388 36 H 6.138197 5.780781 4.278499 6.397564 6.584116 37 H 7.009246 4.631939 5.903138 5.364098 7.585704 38 H 3.630052 5.665578 5.131110 5.612235 3.087670 39 H 4.578619 7.291022 3.374962 7.417135 4.192267 40 H 5.172749 8.525329 2.162538 9.978332 6.498517 41 H 5.706188 9.450757 2.144775 9.833717 5.532149 42 H 1.081258 7.026034 5.149758 8.251650 3.152837 43 H 7.663289 1.080761 9.843362 2.947541 8.443673 44 H 3.138775 8.432198 6.338202 8.399018 1.081552 45 H 9.079787 2.732731 11.358124 2.164568 9.418597 46 H 7.306146 4.038130 8.829289 2.146809 6.893671 47 H 10.791490 5.072488 13.199456 3.408532 10.741933 48 H 9.370482 5.899199 11.117555 3.409771 8.632242 26 27 28 29 30 26 C 0.000000 27 C 2.415627 0.000000 28 C 1.384853 2.789605 0.000000 29 C 2.790032 1.385571 2.427641 0.000000 30 C 2.412585 2.412032 1.403304 1.402060 0.000000 31 C 3.718164 3.718993 2.452774 2.453455 1.428801 32 H 6.808566 6.143317 8.076559 7.522093 8.394183 33 H 5.762565 4.970732 6.865617 6.213713 7.065158 34 H 7.152606 6.545833 8.367343 7.853430 8.682557 35 H 6.222735 4.698289 7.165846 5.884021 7.025663 36 H 7.683267 6.375299 8.744295 7.615040 8.719861 37 H 6.508447 5.575596 7.610589 6.826069 7.754414 38 H 6.945507 5.251363 7.796704 6.327347 7.532376 39 H 8.806793 7.006967 9.686664 8.077102 9.366971 40 H 11.155282 10.224358 12.389276 11.554673 12.578070 41 H 11.216948 9.472607 12.143300 10.545355 11.842746 42 H 9.261096 8.528536 10.366781 9.715846 10.578912 43 H 2.921557 4.319779 4.256199 5.319536 5.298218 44 H 9.535283 8.007466 10.224445 8.810570 9.896322 45 H 1.085079 3.405304 2.131251 3.875004 3.389648 46 H 3.393599 1.084082 3.873595 2.148257 3.398947 47 H 2.147281 3.874451 1.084860 3.410075 2.159254 48 H 3.875069 2.148464 3.410264 1.085048 2.157991 31 32 33 34 35 31 C 0.000000 32 H 9.794638 0.000000 33 H 8.383955 3.221761 0.000000 34 H 10.041945 2.607608 1.779672 0.000000 35 H 8.268687 3.058806 4.271464 4.759936 0.000000 36 H 9.999978 2.499962 4.710070 4.521120 1.776623 37 H 9.065219 2.475978 4.847455 4.889500 1.774614 38 H 8.698490 4.035781 2.615165 3.455313 3.505213 39 H 10.511588 4.354088 4.508133 4.541689 3.597962 40 H 13.934279 4.462731 6.169957 4.667934 6.367651 41 H 12.981849 5.835807 6.594075 6.083662 5.571549 42 H 11.844884 4.928520 3.598451 2.556086 6.833757 43 H 6.632375 5.149278 4.664955 5.462353 5.918319 44 H 10.860945 6.977717 4.756354 5.193551 7.095405 45 H 4.582034 6.838850 5.959138 7.177523 6.681871 46 H 4.598728 5.575876 4.480466 6.026777 3.850218 47 H 2.674535 8.954209 7.753602 9.211543 8.182340 48 H 2.675739 8.052535 6.706572 8.369641 6.107228 36 37 38 39 40 36 H 0.000000 37 H 1.772596 0.000000 38 H 4.003025 4.833422 0.000000 39 H 3.246104 4.775532 2.372586 0.000000 40 H 4.834711 6.041893 6.077687 4.950934 0.000000 41 H 4.554205 6.320408 4.754628 2.502740 4.299583 42 H 6.395135 7.190230 4.464362 5.239589 4.785117 43 H 6.816272 5.591896 6.659858 8.350554 9.375115 44 H 7.273564 8.329018 3.615032 4.588197 7.335346 45 H 7.988294 6.710745 7.473131 9.316552 11.200356 46 H 5.550522 4.973697 4.337040 5.986845 9.459300 47 H 9.727380 8.519541 8.828440 10.745263 13.297332 48 H 7.866008 7.246924 6.412541 8.046592 11.890084 41 42 43 44 45 41 H 0.000000 42 H 6.136595 0.000000 43 H 10.497877 7.704012 0.000000 44 H 5.823311 4.169884 9.239240 0.000000 45 H 11.662590 9.324427 2.262013 10.030499 0.000000 46 H 8.449599 7.953223 4.789196 7.249797 4.297109 47 H 13.196630 11.192605 4.706703 11.158717 2.454726 48 H 10.480886 10.102220 6.341188 8.760333 4.960014 46 47 48 46 H 0.000000 47 H 4.958450 0.000000 48 H 2.482132 4.305469 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703490 0.0628234 0.0595848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.9945344306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.009681 -0.010498 -0.010067 Rot= 0.999999 0.000777 0.000168 -0.000659 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3407 3192. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1631 1434. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20584321 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 0.000089086 -0.000030114 -0.000253136 2 9 -0.000514361 0.001078129 -0.000103887 3 9 -0.000647735 -0.000131654 -0.000163413 4 8 0.000504302 -0.002321168 0.000145879 5 7 -0.000439078 0.000530031 0.000065038 6 7 0.000700860 0.000371943 -0.000384747 7 7 -0.000284937 0.000116882 -0.000376552 8 7 -0.000748542 0.001295750 0.000123066 9 7 0.000124564 0.000017891 -0.000035016 10 6 -0.000037237 -0.000950955 -0.000354901 11 6 -0.000037065 0.000499284 0.000155353 12 6 0.000637921 -0.000600940 -0.000564146 13 6 -0.000126151 0.000158762 -0.000201208 14 6 0.000188212 0.000366953 0.000114739 15 6 -0.000320288 -0.000006052 0.000326037 16 6 0.000197393 -0.000268122 0.000694380 17 6 0.000215008 0.000495333 0.000642513 18 6 -0.000200909 -0.000216547 -0.000419131 19 6 -0.000394697 -0.000019012 -0.000214213 20 6 -0.000477405 0.000022720 -0.000113795 21 6 0.000628198 -0.000021499 -0.001138854 22 6 -0.000171671 0.000011502 0.000224843 23 6 0.001044604 0.000222228 0.000318051 24 6 -0.000293611 0.000063810 -0.000255480 25 6 -0.000509256 -0.000874420 0.001582936 26 6 -0.000102292 -0.000019557 0.000028364 27 6 -0.000139783 -0.000299549 0.000700569 28 6 0.000211713 0.000115710 -0.000247596 29 6 0.000261946 0.000126968 -0.000220727 30 6 -0.000046852 -0.000092488 0.000260621 31 6 -0.000084873 0.000022195 -0.000053390 32 1 0.000554851 -0.000009400 -0.000449541 33 1 0.000017942 0.000012853 0.000317149 34 1 -0.000468672 -0.000234513 0.000223877 35 1 0.000040336 -0.000082161 -0.000259593 36 1 0.000084238 -0.000026483 -0.000016431 37 1 0.000074749 -0.000015094 -0.000039863 38 1 0.000875322 0.001131625 0.000273314 39 1 -0.000310752 -0.000459014 -0.000320202 40 1 0.000055093 -0.000036325 -0.000014862 41 1 0.000103311 0.000003735 0.000042276 42 1 0.000005001 0.000117105 -0.000100792 43 1 -0.000147970 0.000019954 0.000028980 44 1 -0.000040987 -0.000119688 0.000127919 45 1 0.000039426 0.000037127 -0.000066755 46 1 -0.000031167 0.000039126 -0.000099761 47 1 -0.000053401 -0.000004739 -0.000022766 48 1 -0.000024384 -0.000038122 0.000094855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321168 RMS 0.000437907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107120 RMS 0.000485581 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= 1.02D-04 DEPred=-2.52D-04 R=-4.05D-01 Trust test=-4.05D-01 RLast= 2.60D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00251 0.00356 0.00663 0.00702 Eigenvalues --- 0.01059 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01693 0.01693 0.01779 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 0.02268 0.02273 0.02362 0.02428 Eigenvalues --- 0.02485 0.02529 0.02562 0.03687 0.04612 Eigenvalues --- 0.04827 0.05027 0.05432 0.05601 0.05675 Eigenvalues --- 0.05770 0.06427 0.06916 0.09259 0.12705 Eigenvalues --- 0.14651 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 0.16906 Eigenvalues --- 0.16951 0.17987 0.18393 0.21496 0.22045 Eigenvalues --- 0.22363 0.22711 0.23312 0.23602 0.23749 Eigenvalues --- 0.23934 0.24060 0.24569 0.24662 0.24992 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26332 0.27273 0.27909 0.29038 Eigenvalues --- 0.29327 0.29587 0.31875 0.33199 0.34185 Eigenvalues --- 0.34440 0.34440 0.34457 0.34726 0.34838 Eigenvalues --- 0.35319 0.35393 0.35403 0.35440 0.35482 Eigenvalues --- 0.35505 0.35598 0.35729 0.35829 0.35857 Eigenvalues --- 0.35938 0.38614 0.40906 0.41545 0.42305 Eigenvalues --- 0.42733 0.42992 0.44393 0.45284 0.45324 Eigenvalues --- 0.46576 0.46621 0.47152 0.47386 0.47565 Eigenvalues --- 0.47610 0.48003 0.48129 0.48773 0.51786 Eigenvalues --- 0.52080 0.53451 0.55064 0.56337 0.58035 Eigenvalues --- 0.60737 0.64921 1.25861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.09801083D-04. DidBck=T Rises=T En-DIIS coefs: 0.45677 0.54323 Iteration 1 RMS(Cart)= 0.06003091 RMS(Int)= 0.00091305 Iteration 2 RMS(Cart)= 0.00166053 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31086 -0.00030 0.00127 -0.00273 -0.00146 3.30940 R2 3.23758 -0.00028 0.00140 -0.00294 -0.00153 3.23604 R3 2.55777 -0.00047 0.00142 -0.00297 -0.00155 2.55622 R4 2.53122 0.00068 -0.00181 0.00381 0.00200 2.53323 R5 2.65434 -0.00007 -0.00249 0.00453 0.00204 2.65638 R6 1.84603 0.00092 -0.00003 0.00077 0.00074 1.84677 R7 2.55435 -0.00046 -0.00134 0.00215 0.00081 2.55516 R8 2.73690 0.00148 -0.00055 0.00256 0.00201 2.73890 R9 2.53760 0.00016 0.00173 -0.00307 -0.00134 2.53626 R10 2.45242 0.00052 -0.00168 0.00341 0.00174 2.45416 R11 2.60327 -0.00032 -0.00142 0.00237 0.00095 2.60421 R12 2.50145 0.00039 0.00069 -0.00102 -0.00032 2.50112 R13 2.50110 -0.00015 -0.00277 0.00500 0.00223 2.50333 R14 2.55796 -0.00069 -0.00139 0.00202 0.00064 2.55860 R15 2.19807 0.00013 -0.00051 0.00098 0.00047 2.19854 R16 2.95544 -0.00066 -0.00115 0.00113 -0.00002 2.95541 R17 2.92462 0.00023 -0.00071 0.00164 0.00093 2.92555 R18 2.90108 0.00051 -0.00020 0.00108 0.00088 2.90196 R19 2.89392 0.00001 -0.00046 0.00087 0.00041 2.89433 R20 2.84562 -0.00030 -0.00106 0.00157 0.00051 2.84613 R21 2.06824 -0.00064 0.00078 -0.00218 -0.00141 2.06683 R22 2.06535 0.00007 0.00032 -0.00051 -0.00019 2.06516 R23 2.05914 0.00046 0.00060 -0.00057 0.00003 2.05917 R24 2.63679 0.00046 -0.00042 0.00120 0.00078 2.63757 R25 2.64078 -0.00001 -0.00065 0.00120 0.00055 2.64133 R26 2.06133 0.00018 -0.00006 0.00032 0.00026 2.06159 R27 2.06545 -0.00007 0.00011 -0.00027 -0.00017 2.06529 R28 2.06562 0.00003 0.00017 -0.00028 -0.00011 2.06551 R29 2.61734 0.00016 -0.00010 0.00033 0.00023 2.61757 R30 2.62921 0.00017 -0.00026 0.00062 0.00036 2.62957 R31 2.04881 -0.00015 0.00011 -0.00037 -0.00026 2.04855 R32 2.59523 0.00027 0.00013 -0.00004 0.00009 2.59532 R33 2.77868 -0.00017 -0.00028 0.00032 0.00004 2.77872 R34 2.62207 -0.00030 -0.00002 -0.00023 -0.00025 2.62182 R35 2.04748 -0.00003 -0.00019 0.00031 0.00012 2.04760 R36 2.62048 -0.00025 -0.00012 -0.00002 -0.00014 2.62034 R37 2.04900 -0.00007 -0.00018 0.00026 0.00007 2.04907 R38 2.04328 -0.00013 0.00010 -0.00033 -0.00023 2.04305 R39 2.04234 -0.00007 -0.00032 0.00052 0.00019 2.04253 R40 2.65173 0.00007 -0.00109 0.00207 0.00098 2.65272 R41 2.65234 -0.00046 -0.00140 0.00217 0.00077 2.65311 R42 2.04384 -0.00017 -0.00036 0.00047 0.00011 2.04395 R43 2.61699 0.00020 0.00021 -0.00022 -0.00000 2.61699 R44 2.05050 -0.00007 0.00045 -0.00092 -0.00046 2.05004 R45 2.61835 0.00026 0.00040 -0.00052 -0.00012 2.61823 R46 2.04862 0.00008 0.00050 -0.00084 -0.00033 2.04828 R47 2.65186 -0.00023 -0.00109 0.00180 0.00072 2.65258 R48 2.05009 -0.00006 0.00008 -0.00021 -0.00013 2.04996 R49 2.64951 -0.00007 -0.00074 0.00131 0.00057 2.65008 R50 2.05044 -0.00010 -0.00000 -0.00012 -0.00012 2.05033 R51 2.70004 0.00008 0.00113 -0.00200 -0.00087 2.69917 A1 1.56244 -0.00004 -0.00148 0.00263 0.00115 1.56359 A2 1.87299 0.00066 0.00082 0.00014 0.00096 1.87395 A3 2.09512 0.00184 0.00036 0.00229 0.00265 2.09777 A4 1.91004 -0.00058 -0.00088 0.00066 -0.00021 1.90983 A5 2.27742 -0.00126 0.00045 -0.00284 -0.00240 2.27502 A6 1.95882 -0.00033 0.00064 -0.00165 -0.00102 1.95780 A7 1.79509 -0.00043 -0.00236 0.00364 0.00127 1.79637 A8 1.79516 -0.00134 -0.00333 0.00374 0.00041 1.79557 A9 1.87847 -0.00204 -0.00288 -0.00049 -0.00337 1.87509 A10 1.90462 0.00135 0.00019 0.00286 0.00305 1.90768 A11 1.92878 0.00086 0.00229 -0.00027 0.00202 1.93080 A12 1.91897 0.00028 0.00009 -0.00085 -0.00076 1.91821 A13 1.90396 0.00166 0.00066 0.00273 0.00339 1.90735 A14 1.92840 -0.00211 -0.00041 -0.00389 -0.00430 1.92410 A15 1.94145 -0.00002 -0.00203 0.00325 0.00123 1.94268 A16 1.97305 -0.00021 -0.00263 0.00360 0.00098 1.97402 A17 1.85284 0.00027 0.00155 -0.00081 0.00074 1.85358 A18 1.91984 -0.00002 -0.00117 0.00116 0.00001 1.91984 A19 1.90050 0.00001 0.00344 -0.00555 -0.00211 1.89839 A20 1.87247 -0.00001 0.00132 -0.00237 -0.00106 1.87141 A21 1.94604 0.00181 0.00091 0.00182 0.00273 1.94877 A22 1.88967 0.00009 0.00262 -0.00074 0.00186 1.89153 A23 1.88098 -0.00122 -0.00122 -0.00340 -0.00462 1.87636 A24 1.89283 -0.00024 -0.00158 0.00517 0.00359 1.89642 A25 1.94647 -0.00067 -0.00159 -0.00072 -0.00231 1.94416 A26 1.90683 0.00024 0.00102 -0.00229 -0.00126 1.90556 A27 2.15031 -0.00032 0.00082 -0.00204 -0.00123 2.14908 A28 2.10407 0.00059 -0.00075 0.00232 0.00155 2.10562 A29 2.02876 -0.00026 -0.00007 -0.00020 -0.00028 2.02849 A30 1.92273 0.00028 -0.00308 0.00639 0.00331 1.92604 A31 1.93121 0.00003 0.00018 -0.00025 -0.00007 1.93114 A32 1.92035 -0.00001 0.00083 -0.00159 -0.00075 1.91960 A33 1.90045 -0.00015 0.00068 -0.00160 -0.00092 1.89953 A34 1.89718 -0.00013 0.00053 -0.00131 -0.00078 1.89640 A35 1.89124 -0.00002 0.00092 -0.00181 -0.00088 1.89036 A36 1.98058 0.00021 0.00071 -0.00095 -0.00023 1.98035 A37 2.11003 -0.00031 0.00046 -0.00138 -0.00092 2.10911 A38 2.19217 0.00010 -0.00107 0.00210 0.00104 2.19321 A39 2.08285 0.00016 0.00008 0.00009 0.00016 2.08302 A40 2.04139 -0.00018 -0.00009 -0.00013 -0.00024 2.04115 A41 2.15893 0.00003 0.00002 0.00007 0.00009 2.15902 A42 2.13433 0.00010 -0.00020 0.00056 0.00036 2.13468 A43 2.05309 0.00040 -0.00196 0.00462 0.00266 2.05575 A44 2.09576 -0.00050 0.00214 -0.00518 -0.00304 2.09273 A45 1.99970 0.00012 -0.00045 0.00099 0.00055 2.00025 A46 2.07687 -0.00018 -0.00226 0.00388 0.00162 2.07849 A47 2.20661 0.00006 0.00270 -0.00487 -0.00217 2.20444 A48 2.04915 -0.00001 0.00056 -0.00108 -0.00051 2.04864 A49 2.11097 -0.00003 0.00034 -0.00068 -0.00035 2.11063 A50 2.12306 0.00004 -0.00090 0.00176 0.00086 2.12392 A51 2.06744 0.00002 0.00092 -0.00172 -0.00080 2.06664 A52 2.12216 -0.00010 0.00056 -0.00124 -0.00068 2.12148 A53 2.09358 0.00008 -0.00148 0.00296 0.00148 2.09506 A54 1.92530 0.00118 0.00272 -0.00297 -0.00025 1.92505 A55 2.14453 -0.00050 -0.00063 0.00037 -0.00026 2.14426 A56 2.21334 -0.00068 -0.00208 0.00258 0.00049 2.21383 A57 1.92322 0.00005 0.00058 -0.00103 -0.00046 1.92276 A58 2.10756 -0.00015 0.00030 -0.00089 -0.00058 2.10698 A59 2.25239 0.00010 -0.00088 0.00192 0.00104 2.25343 A60 2.06976 -0.00007 0.00038 -0.00078 -0.00040 2.06936 A61 2.08569 -0.00006 0.00085 -0.00162 -0.00077 2.08491 A62 2.12774 0.00013 -0.00123 0.00240 0.00117 2.12891 A63 2.12497 0.00023 0.00234 -0.00393 -0.00159 2.12338 A64 2.08518 -0.00012 -0.00209 0.00367 0.00158 2.08676 A65 2.07303 -0.00012 -0.00025 0.00026 0.00001 2.07304 A66 1.99915 0.00117 0.00385 -0.00508 -0.00123 1.99792 A67 2.12445 -0.00056 -0.00139 0.00162 0.00023 2.12468 A68 2.15957 -0.00061 -0.00246 0.00346 0.00100 2.16057 A69 2.10945 0.00006 0.00025 -0.00035 -0.00010 2.10935 A70 2.10057 0.00001 -0.00080 0.00153 0.00072 2.10129 A71 2.07314 -0.00007 0.00055 -0.00117 -0.00062 2.07252 A72 2.10937 0.00011 -0.00078 0.00160 0.00083 2.11020 A73 2.07253 0.00002 -0.00207 0.00392 0.00185 2.07438 A74 2.10129 -0.00013 0.00285 -0.00553 -0.00268 2.09861 A75 2.09146 -0.00000 0.00102 -0.00187 -0.00085 2.09061 A76 2.09967 -0.00001 0.00134 -0.00250 -0.00116 2.09851 A77 2.09205 0.00001 -0.00236 0.00438 0.00202 2.09406 A78 2.09133 0.00001 0.00196 -0.00360 -0.00164 2.08968 A79 2.10030 -0.00003 0.00033 -0.00066 -0.00034 2.09996 A80 2.09156 0.00002 -0.00229 0.00426 0.00198 2.09354 A81 2.09172 -0.00006 -0.00220 0.00396 0.00176 2.09348 A82 2.09449 0.00009 0.00069 -0.00114 -0.00045 2.09404 A83 2.09697 -0.00002 0.00151 -0.00283 -0.00131 2.09566 A84 3.14166 -0.00006 -0.00075 0.00000 -0.00075 3.14092 A85 3.14076 0.00003 0.00020 0.00027 0.00047 3.14123 D1 0.00591 0.00005 0.00025 0.00067 0.00092 0.00683 D2 3.11842 0.00004 0.00477 -0.00767 -0.00290 3.11552 D3 -0.00290 -0.00008 -0.00112 0.00029 -0.00083 -0.00373 D4 3.13238 -0.00004 -0.00064 0.00015 -0.00049 3.13190 D5 -2.79603 0.00108 0.01306 -0.00696 0.00610 -2.78993 D6 -0.71416 0.00100 0.01162 -0.00666 0.00495 -0.70921 D7 1.40971 -0.00019 0.01270 -0.00981 0.00289 1.41260 D8 3.10551 0.00007 0.00061 0.00060 0.00122 3.10673 D9 -0.00258 0.00013 0.00253 -0.00244 0.00010 -0.00247 D10 -1.00107 -0.00033 -0.00053 0.00051 -0.00002 -1.00109 D11 1.07984 0.00052 -0.00025 0.00749 0.00724 1.08708 D12 3.14046 0.00018 0.00170 0.00254 0.00424 -3.13849 D13 2.09897 -0.00036 -0.00295 0.00439 0.00144 2.10042 D14 -2.10330 0.00048 -0.00267 0.01138 0.00871 -2.09459 D15 -0.04269 0.00015 -0.00072 0.00642 0.00570 -0.03698 D16 -0.00243 -0.00017 -0.00268 0.00201 -0.00066 -0.00309 D17 -3.13811 -0.00001 -0.00298 0.00504 0.00206 -3.13604 D18 -3.10588 -0.00018 -0.00048 -0.00160 -0.00207 -3.10795 D19 0.04163 -0.00002 -0.00078 0.00144 0.00066 0.04228 D20 -0.00716 0.00000 0.00071 -0.00143 -0.00072 -0.00788 D21 -3.11805 0.00002 -0.00409 0.00744 0.00335 -3.11471 D22 0.00493 -0.00007 -0.00163 0.00171 0.00007 0.00500 D23 -3.13317 -0.00000 0.00015 -0.00011 0.00004 -3.13312 D24 0.00687 -0.00004 -0.00166 0.00214 0.00048 0.00736 D25 -3.14082 -0.00002 -0.00145 0.00220 0.00075 -3.14007 D26 0.00617 0.00013 0.00152 -0.00063 0.00089 0.00706 D27 3.14156 -0.00004 0.00184 -0.00382 -0.00197 3.13959 D28 -0.00831 -0.00005 0.00014 -0.00100 -0.00086 -0.00918 D29 3.13953 -0.00007 -0.00008 -0.00105 -0.00114 3.13839 D30 -0.93743 0.00014 0.02542 -0.02993 -0.00450 -0.94193 D31 1.23268 -0.00007 0.02033 -0.02311 -0.00278 1.22990 D32 -3.00234 -0.00003 0.02146 -0.02454 -0.00307 -3.00541 D33 -3.01012 -0.00044 0.02683 -0.03260 -0.00577 -3.01589 D34 -0.84002 -0.00064 0.02174 -0.02578 -0.00404 -0.84406 D35 1.20816 -0.00061 0.02287 -0.02721 -0.00434 1.20382 D36 1.15582 0.00093 0.02686 -0.02900 -0.00213 1.15369 D37 -2.95726 0.00072 0.02177 -0.02218 -0.00041 -2.95767 D38 -0.90908 0.00076 0.02290 -0.02360 -0.00070 -0.90978 D39 1.12051 0.00176 0.02598 0.02660 0.05258 1.17309 D40 -0.95852 0.00071 0.02321 0.02312 0.04632 -0.91219 D41 -3.05900 0.00098 0.02396 0.02302 0.04698 -3.01202 D42 -3.10613 0.00024 0.02265 0.02720 0.04985 -3.05627 D43 1.09803 -0.00080 0.01989 0.02372 0.04360 1.14163 D44 -1.00245 -0.00053 0.02063 0.02362 0.04425 -0.95820 D45 -1.00359 0.00115 0.02327 0.02755 0.05083 -0.95276 D46 -3.08262 0.00010 0.02050 0.02407 0.04457 -3.03805 D47 1.10008 0.00038 0.02125 0.02398 0.04523 1.14531 D48 3.13524 0.00037 0.03864 0.02724 0.06588 -3.08206 D49 0.00442 0.00001 0.03829 0.01764 0.05594 0.06036 D50 1.07332 0.00134 0.04040 0.02634 0.06674 1.14006 D51 -2.05750 0.00098 0.04005 0.01674 0.05679 -2.00071 D52 -1.03817 0.00124 0.04012 0.02808 0.06820 -0.96996 D53 2.11419 0.00088 0.03978 0.01848 0.05826 2.17245 D54 1.13111 -0.00023 -0.00503 0.00490 -0.00013 1.13098 D55 -0.97130 -0.00024 -0.00399 0.00289 -0.00110 -0.97240 D56 -3.06069 -0.00023 -0.00579 0.00631 0.00052 -3.06017 D57 -1.06876 0.00008 0.00071 -0.00302 -0.00231 -1.07107 D58 3.11202 0.00006 0.00175 -0.00504 -0.00328 3.10873 D59 1.02263 0.00008 -0.00005 -0.00161 -0.00166 1.02096 D60 -3.11611 0.00009 -0.00223 0.00243 0.00021 -3.11591 D61 1.06466 0.00008 -0.00119 0.00042 -0.00077 1.06389 D62 -1.02473 0.00010 -0.00299 0.00384 0.00085 -1.02387 D63 1.94144 0.00013 0.00022 0.00040 0.00062 1.94206 D64 -1.23296 0.00012 0.00535 -0.00907 -0.00372 -1.23668 D65 -2.15989 -0.00007 -0.00527 0.00825 0.00298 -2.15691 D66 0.94890 -0.00008 -0.00014 -0.00122 -0.00136 0.94754 D67 -0.09517 -0.00008 -0.00103 0.00087 -0.00016 -0.09533 D68 3.01362 -0.00008 0.00410 -0.00860 -0.00450 3.00912 D69 -0.00232 0.00047 0.00365 -0.00049 0.00317 0.00085 D70 -3.13789 -0.00016 0.00043 -0.00553 -0.00509 3.14021 D71 3.12893 0.00082 0.00398 0.00875 0.01272 -3.14154 D72 -0.00664 0.00019 0.00076 0.00370 0.00446 -0.00218 D73 3.13754 0.00011 -0.00070 0.00511 0.00442 -3.14123 D74 0.00078 0.00040 0.00176 0.00610 0.00788 0.00865 D75 0.00600 -0.00023 -0.00103 -0.00383 -0.00486 0.00114 D76 -3.13077 0.00006 0.00143 -0.00284 -0.00140 -3.13217 D77 -3.13301 -0.00065 -0.00333 -0.00593 -0.00926 3.14092 D78 0.00772 -0.00053 -0.00272 -0.00462 -0.00733 0.00039 D79 0.00270 -0.00004 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-0.00076 -0.00069 3.14011 D98 -0.00275 0.00007 -0.00008 0.00162 0.00154 -0.00122 D99 -0.00123 -0.00006 0.00017 -0.00134 -0.00117 -0.00240 D100 3.13840 0.00003 0.00002 0.00104 0.00106 3.13946 D101 -3.13532 -0.00001 0.00041 -0.00091 -0.00050 -3.13582 D102 0.01481 -0.00001 0.00118 -0.00233 -0.00115 0.01366 D103 0.00543 -0.00000 0.00022 -0.00044 -0.00021 0.00522 D104 -3.12763 -0.00000 0.00099 -0.00186 -0.00086 -3.12849 D105 3.13646 0.00001 -0.00060 0.00125 0.00065 3.13711 D106 -0.00318 0.00001 -0.00070 0.00144 0.00074 -0.00245 D107 -0.00430 0.00000 -0.00042 0.00079 0.00037 -0.00393 D108 3.13924 0.00000 -0.00052 0.00098 0.00046 3.13970 D109 -0.00283 0.00000 0.00014 -0.00024 -0.00010 -0.00293 D110 -3.14036 0.00000 0.00035 -0.00059 -0.00024 -3.14060 D111 3.13036 0.00000 -0.00063 0.00118 0.00055 3.13090 D112 -0.00717 0.00000 -0.00041 0.00082 0.00041 -0.00676 D113 0.00060 0.00000 0.00026 -0.00047 -0.00021 0.00039 D114 -3.13945 -0.00000 -0.00003 -0.00003 -0.00005 -3.13950 D115 3.14021 0.00000 0.00036 -0.00065 -0.00029 3.13992 D116 0.00017 -0.00000 0.00007 -0.00021 -0.00014 0.00003 D117 -0.00097 0.00000 -0.00030 0.00056 0.00026 -0.00070 D118 -3.14113 0.00001 0.00005 0.00007 0.00012 -3.14101 D119 3.13658 -0.00000 -0.00050 0.00090 0.00039 3.13698 D120 -0.00358 0.00001 -0.00016 0.00041 0.00025 -0.00333 D121 0.00208 -0.00000 0.00010 -0.00021 -0.00011 0.00196 D122 -3.14095 -0.00001 -0.00025 0.00028 0.00003 -3.14091 D123 -3.14106 0.00000 0.00039 -0.00066 -0.00027 -3.14132 D124 -0.00089 -0.00000 0.00005 -0.00017 -0.00012 -0.00101 Item Value Threshold Converged? Maximum Force 0.002107 0.000002 NO RMS Force 0.000486 0.000001 NO Maximum Displacement 0.374054 0.000006 NO RMS Displacement 0.060248 0.000004 NO Predicted change in Energy=-3.179577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.770989 -1.694885 2.587834 2 9 0 -3.591997 -1.078208 1.740326 3 9 0 -6.989042 -1.118575 -1.476783 4 8 0 -0.855825 0.286897 -1.245333 5 7 0 -2.155345 2.046677 0.728316 6 7 0 1.554978 -1.015053 0.245195 7 7 0 -1.840994 2.759082 -0.377090 8 7 0 -3.546271 3.736331 0.721384 9 7 0 8.657108 0.930726 -1.693619 10 6 0 -1.553808 -0.202542 -0.127636 11 6 0 -0.883215 -1.552484 0.289333 12 6 0 -1.446357 0.819201 1.030472 13 6 0 -3.027390 -0.455322 -0.478183 14 6 0 -0.812540 -2.526574 -0.890496 15 6 0 0.485786 -1.371399 0.890504 16 6 0 -3.972670 -0.877555 0.457904 17 6 0 -3.491413 -0.268313 -1.783314 18 6 0 2.663913 -0.967675 1.061989 19 6 0 -5.304628 -1.107520 0.155143 20 6 0 -4.818822 -0.486627 -2.139146 21 6 0 -3.173842 2.641971 1.368315 22 6 0 2.424680 -1.306493 2.371248 23 6 0 -5.704953 -0.903651 -1.157517 24 6 0 3.957995 -0.569941 0.488112 25 6 0 -2.706516 3.759722 -0.340433 26 6 0 5.145018 -0.630377 1.235011 27 6 0 4.017048 -0.116468 -0.839288 28 6 0 6.353867 -0.245172 0.679932 29 6 0 5.220613 0.270261 -1.406299 30 6 0 6.398361 0.208984 -0.647505 31 6 0 7.643002 0.606659 -1.224459 32 1 0 -1.522743 -1.984323 1.064411 33 1 0 -0.392018 1.060029 1.187515 34 1 0 -1.863475 0.418538 1.953973 35 1 0 -0.158663 -2.132104 -1.669599 36 1 0 -1.806417 -2.691541 -1.314086 37 1 0 -0.417361 -3.489468 -0.556783 38 1 0 -1.041184 1.244328 -1.308748 39 1 0 -2.776396 0.050883 -2.532992 40 1 0 -6.001216 -1.432762 0.918719 41 1 0 -5.165339 -0.338937 -3.155937 42 1 0 -3.596533 2.255442 2.285257 43 1 0 3.113924 -1.342752 3.203049 44 1 0 -2.722007 4.526764 -1.102855 45 1 0 5.131555 -0.988167 2.259056 46 1 0 3.101509 -0.070991 -1.417708 47 1 0 7.265241 -0.296856 1.266019 48 1 0 5.254987 0.621057 -2.432435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.487115 0.000000 3 F 8.779027 4.678818 0.000000 4 O 4.611632 4.273676 6.296449 0.000000 5 N 5.101031 3.585113 6.184328 2.946331 0.000000 6 N 2.562180 5.360108 8.716433 3.119089 4.834675 7 N 5.954078 4.719561 6.538191 2.799304 1.352132 8 N 7.184739 4.921394 6.344661 4.796361 2.188529 9 N 9.349628 12.878989 15.781276 9.545228 11.136438 10 C 3.873699 2.900049 5.674599 1.405695 2.480622 11 C 2.835449 3.109311 6.370916 2.395678 3.842523 12 C 3.696299 2.950902 6.384564 2.410677 1.449365 13 C 5.036334 2.372457 4.139057 2.419732 2.911374 14 C 3.911271 4.091988 6.362026 2.836089 5.033716 15 C 1.751260 4.175700 7.844808 3.018554 4.322629 16 C 5.263737 1.352693 3.591602 3.737873 3.453538 17 C 6.269777 3.616916 3.612522 2.746635 3.667770 18 C 2.537754 6.293549 9.982368 4.391610 5.694110 19 C 6.570852 2.333831 2.345326 4.868016 4.493937 20 C 7.419583 4.111614 2.355406 4.135528 4.661982 21 C 5.988091 3.762045 6.065645 4.213162 1.342129 22 C 1.712441 6.053972 10.171569 5.136172 5.909281 23 C 7.522734 3.590619 1.340525 4.993912 4.986032 24 C 3.978862 7.669991 11.135504 5.187665 6.654120 25 C 7.100741 5.340337 6.590076 4.037872 2.092974 26 C 4.700578 8.763066 12.442973 6.557714 7.792217 27 C 4.977295 8.091781 11.069988 4.906371 6.725698 28 C 6.075384 10.036862 13.544278 7.481270 8.812582 29 C 6.293969 9.454190 12.288592 6.078592 7.881433 30 C 6.764573 10.352094 13.478601 7.279195 8.856403 31 C 8.188727 11.741122 14.735563 8.504866 10.094285 32 H 2.768718 2.357905 6.089960 3.307286 4.094155 33 H 3.301974 3.888126 7.440802 2.594533 2.072114 34 H 3.436384 2.296450 6.356433 3.356821 2.058703 35 H 4.379628 4.952380 6.907857 2.552959 5.215260 36 H 4.781351 3.888518 5.418514 3.127210 5.171447 37 H 3.810685 4.601000 7.046596 3.863584 5.943144 38 H 5.206370 4.604093 6.402231 0.977268 2.456573 39 H 6.469505 4.494585 4.497732 2.324298 3.873632 40 H 6.979785 2.570035 2.610162 5.840838 5.189747 41 H 8.370751 5.195702 2.598709 4.755416 5.462476 42 H 5.896768 3.377897 6.086547 4.883822 2.131823 43 H 2.447822 6.868691 11.136472 6.180839 6.736298 44 H 8.033127 6.344783 7.086414 4.634589 3.134506 45 H 4.429682 8.739425 12.683942 7.053740 8.040668 46 H 4.910470 7.469316 10.144957 3.977222 6.060070 47 H 6.773255 10.895645 14.539008 8.520526 9.722587 48 H 7.118492 9.928170 12.403864 6.234012 8.181428 6 7 8 9 10 6 N 0.000000 7 N 5.115072 0.000000 8 N 6.987499 2.251584 0.000000 9 N 7.614809 10.737145 12.752495 0.000000 10 C 3.234769 2.985954 4.495049 10.392277 0.000000 11 C 2.497111 4.466661 5.937180 10.055655 1.563938 12 C 3.604047 2.429014 3.607607 10.464852 1.548134 13 C 4.672758 3.427848 4.390689 11.829028 1.535651 14 C 3.029790 5.409202 7.021070 10.112970 2.555887 15 C 1.298683 4.907298 6.509608 8.874006 2.561792 16 C 5.533448 4.297253 4.641033 12.938711 2.578642 17 C 5.489857 3.723770 4.723737 12.207879 2.549492 18 C 1.378090 6.021117 7.798081 6.864087 4.448573 19 C 6.860820 5.218299 5.184144 14.230336 3.868798 20 C 6.825661 4.744147 5.256937 13.557584 3.845412 21 C 6.082513 2.199235 1.324706 12.339983 3.599116 22 C 2.315474 6.502172 7.987765 7.769907 4.826126 23 C 7.395039 5.380971 5.451569 14.488656 4.334075 24 C 2.455937 6.742348 8.655196 5.393850 5.558247 25 C 6.426645 1.323538 1.353954 11.788396 4.132016 26 C 3.743808 7.930427 9.740147 4.832049 6.849388 27 C 2.836433 6.542100 8.630386 4.832872 5.616788 28 C 4.879657 8.791962 10.670840 3.510185 7.948919 29 C 4.220941 7.557764 9.664312 3.511163 6.910232 30 C 5.074795 8.629200 10.640101 2.591757 7.979763 31 C 6.469457 9.762026 11.780535 1.163418 9.297266 32 H 3.329109 4.967806 6.077682 10.942286 2.143988 33 H 2.997453 2.726591 4.162834 9.497596 2.161820 34 H 4.081779 3.303408 3.919035 11.146745 2.194249 35 H 2.801929 5.331465 7.185486 9.332702 2.836774 36 H 4.067056 5.530682 6.963316 11.079270 2.768860 37 H 3.264356 6.411193 7.977215 10.157584 3.504220 38 H 3.776188 1.949914 4.075166 9.710991 1.936813 39 H 5.255030 3.585698 4.976565 11.497986 2.710108 40 H 7.597643 6.046331 5.725838 15.075704 4.731567 41 H 7.562241 5.326442 5.853444 13.957452 4.715121 42 H 6.433976 3.228569 2.154358 12.951372 4.004555 43 H 3.359553 7.361633 8.735785 7.737762 5.846474 44 H 7.128926 2.104191 2.152218 11.948421 4.968106 45 H 4.104664 8.343116 9.999499 5.633411 7.141960 46 H 2.459321 5.789693 7.953892 5.651924 4.832553 47 H 5.845082 9.744849 11.552143 3.493381 8.928986 48 H 4.851457 7.690809 9.854626 3.495164 7.235338 11 12 13 14 15 11 C 0.000000 12 C 2.547804 0.000000 13 C 2.527911 2.529844 0.000000 14 C 1.531614 3.909738 3.060335 0.000000 15 C 1.506108 2.924294 3.880065 2.488380 0.000000 16 C 3.166809 3.096623 1.395742 3.811020 4.506535 17 C 3.570387 3.644493 1.397732 3.615692 4.917745 18 C 3.677106 4.481990 5.918240 4.281131 2.221854 19 C 4.445773 4.400535 2.451995 4.825550 5.842883 20 C 4.745795 4.808865 2.443155 4.665920 6.172558 21 C 4.899452 2.533937 3.608910 6.114886 5.452369 22 C 3.916254 4.615320 6.210380 4.754699 2.440518 23 C 5.075778 5.088335 2.798542 5.161481 6.537463 24 C 4.943907 5.606326 7.052834 5.337319 3.586153 25 C 5.651599 3.480524 4.229483 6.588416 6.167204 26 C 6.171238 6.751988 8.351882 6.603471 4.730353 27 C 5.229580 5.849810 7.061822 5.397791 4.127572 28 C 7.364577 7.880309 9.454807 7.682996 5.978889 29 C 6.591986 7.119528 8.331711 6.669877 5.512617 30 C 7.549953 8.045345 9.450648 7.716179 6.310438 31 C 8.924676 9.367302 10.749046 9.023573 7.720851 32 H 1.093722 2.804770 2.642235 2.149439 2.107156 33 H 2.805928 1.092837 3.466414 4.166376 2.602038 34 H 2.759866 1.089666 2.834380 4.227192 3.139087 35 H 2.167568 4.202230 3.529966 1.090946 2.747383 36 H 2.172718 4.236968 2.681452 1.092902 3.443426 37 H 2.164449 4.705618 4.003058 1.093021 2.719657 38 H 3.225054 2.411814 2.742929 3.800909 3.743043 39 H 3.757718 3.880411 2.131075 3.632879 4.938121 40 H 5.157945 5.082377 3.427881 5.602860 6.487353 41 H 5.628425 5.718228 3.428518 5.372601 7.026726 42 H 5.083907 2.874113 3.912641 6.379945 5.636012 43 H 4.950843 5.494569 7.214897 5.794451 3.500828 44 H 6.502046 4.463675 5.030373 7.310317 7.003696 45 H 6.354189 6.931445 8.622342 6.900626 4.858289 46 H 4.581139 5.241099 6.212392 4.650550 3.723025 47 H 8.302279 8.785955 10.440574 8.652903 6.874348 48 H 7.057608 7.545794 8.577614 7.007142 6.144680 16 17 18 19 20 16 C 0.000000 17 C 2.371886 0.000000 18 C 6.664628 6.817103 0.000000 19 C 1.385157 2.783816 8.021195 0.000000 20 C 2.759251 1.391508 8.152913 2.425959 0.000000 21 C 3.722102 4.301554 6.870426 4.480036 4.979595 22 C 6.691111 7.303311 1.373386 8.043191 8.572290 23 C 2.368770 2.386427 8.658419 1.387407 1.386626 24 C 7.936687 7.793846 1.470434 9.284183 9.161984 25 C 4.872866 4.350061 7.290855 5.539479 5.072345 26 C 9.154083 9.155835 2.509898 10.516125 10.520633 27 C 8.130041 7.569097 2.484026 9.426809 8.938639 28 C 10.348265 10.148776 3.779384 11.702118 11.525385 29 C 9.450354 8.736795 3.763196 10.729263 10.094563 30 C 10.486219 9.966218 4.272353 11.804126 11.337287 31 C 11.830346 11.182714 5.700676 13.133273 12.543086 32 H 2.755890 3.863921 4.308325 3.987255 4.834254 33 H 4.136138 4.494059 3.669612 5.467888 5.749384 34 H 2.892539 4.133915 4.818138 4.172071 5.129037 35 H 4.543876 3.820192 4.096877 5.555215 4.964388 36 H 3.335138 2.988548 5.348018 4.111598 3.823213 37 H 4.526798 4.618443 4.298153 5.483237 5.558218 38 H 4.027041 2.918376 4.923524 5.084400 4.237490 39 H 3.352392 1.084045 6.599872 3.867806 2.148380 40 H 2.153044 3.867303 8.678783 1.083542 3.412296 41 H 3.843490 2.165897 8.915346 3.401967 1.084320 42 H 3.646418 4.788910 7.146890 4.331800 5.346800 43 H 7.613937 8.345580 2.219759 8.956399 9.602107 44 H 5.762534 4.903852 7.992718 6.324369 5.532144 45 H 9.281342 9.550630 2.742745 10.646812 10.890626 46 H 7.362913 6.605999 2.672906 8.614604 7.963974 47 H 11.281884 11.180556 4.654444 12.644873 12.556104 48 H 9.785171 8.815433 4.631278 11.008588 10.138768 21 22 23 24 25 21 C 0.000000 22 C 6.923850 0.000000 23 C 5.035652 8.871606 0.000000 24 C 7.871102 2.537669 9.807753 0.000000 25 C 2.094655 7.703825 5.604042 7.990506 0.000000 26 C 8.940328 3.024633 11.113988 1.403757 9.132446 27 C 8.011954 3.776154 9.759008 1.403964 7.776890 28 C 9.979314 4.407433 12.215767 2.425381 9.958457 29 C 9.153708 4.957142 10.991267 2.426713 8.726499 30 C 10.080180 5.215331 12.165043 2.802095 9.777567 31 C 11.307922 6.619679 13.433295 4.230433 10.855222 32 H 4.921492 4.213007 4.857540 5.689560 6.030668 33 H 3.205273 3.864640 6.130456 4.697721 3.870383 34 H 2.646453 4.640918 5.117275 6.084025 4.139871 35 H 6.411865 4.866594 5.703740 4.903361 6.555291 36 H 6.124661 5.779466 4.291812 6.401371 6.586119 37 H 6.992763 4.627737 5.916583 5.362760 7.605116 38 H 3.697067 5.662267 5.136869 5.613561 3.168307 39 H 4.700202 7.276347 3.373353 7.407059 4.309023 40 H 4.979923 8.551111 2.162981 10.005787 6.277133 41 H 5.772411 9.438979 2.145640 9.826886 5.547240 42 H 1.081136 6.996412 5.126207 8.263378 3.154241 43 H 7.666829 1.080863 9.847839 2.946282 8.512874 44 H 3.140586 8.519664 6.195995 8.551609 1.081611 45 H 9.107741 2.727836 11.362659 2.165271 9.525500 46 H 7.382555 4.042369 8.849565 2.148178 7.040457 47 H 10.845350 5.066747 13.208620 3.408458 10.884505 48 H 9.464405 5.899276 11.138691 3.410317 8.809837 26 27 28 29 30 26 C 0.000000 27 C 2.416430 0.000000 28 C 1.384851 2.790218 0.000000 29 C 2.791663 1.385506 2.429464 0.000000 30 C 2.412315 2.411089 1.403683 1.402360 0.000000 31 C 3.717416 3.717366 2.452385 2.452387 1.428340 32 H 6.805976 6.148353 8.075485 7.527311 8.395543 33 H 5.789516 4.993189 6.889714 6.233236 7.085254 34 H 7.122928 6.532158 8.341966 7.842048 8.664268 35 H 6.230648 4.710496 7.175922 5.897228 7.037040 36 H 7.685619 6.385075 8.749346 7.626265 8.727872 37 H 6.505766 5.578614 7.609498 6.829641 7.755053 38 H 6.946533 5.259075 7.801297 6.337856 7.540292 39 H 8.798338 7.003394 9.683606 8.078967 9.367829 40 H 11.179552 10.256161 12.414325 11.586001 12.605471 41 H 11.210210 9.472729 12.141449 10.549898 11.845320 42 H 9.265294 8.564774 10.384633 9.762714 10.615412 43 H 2.916504 4.319710 4.250651 5.318462 5.293598 44 H 9.692874 8.188037 10.407747 9.016380 10.101074 45 H 1.084833 3.406130 2.130662 3.876390 3.389110 46 H 3.394960 1.083905 3.874050 2.146435 3.397180 47 H 2.146518 3.874998 1.084790 3.412244 2.160770 48 H 3.876641 2.148152 3.412436 1.084986 2.159418 31 32 33 34 35 31 C 0.000000 32 H 9.796071 0.000000 33 H 8.401471 3.249889 0.000000 34 H 10.025514 2.584794 1.778807 0.000000 35 H 8.280396 3.058981 4.290369 4.747887 0.000000 36 H 10.008880 2.497574 4.725760 4.511768 1.776077 37 H 9.066064 2.472975 4.872489 4.864941 1.774182 38 H 8.707974 4.035836 2.585867 3.464598 3.508468 39 H 10.515941 4.319146 4.532748 4.593631 3.516163 40 H 13.961273 4.514660 6.144051 4.649727 6.428366 41 H 12.987623 5.812670 6.603580 6.130844 5.521906 42 H 11.889649 4.875107 3.592069 2.547048 6.834500 43 H 6.626884 5.146267 4.703973 5.425572 5.922466 44 H 11.082213 6.966314 4.763706 5.192187 7.157685 45 H 4.581017 6.833681 5.987751 7.141592 6.687999 46 H 4.595837 5.586185 4.502347 6.021539 3.865276 47 H 2.676103 8.950802 7.776947 9.182511 8.191479 48 H 2.676197 8.059378 6.722009 8.363856 6.121227 36 37 38 39 40 36 H 0.000000 37 H 1.771912 0.000000 38 H 4.009572 4.833573 0.000000 39 H 3.153962 4.690899 2.435990 0.000000 40 H 4.915921 6.130789 6.060556 4.951260 0.000000 41 H 4.495499 6.262966 4.788266 2.499413 4.300926 42 H 6.374356 7.154601 4.524271 5.361737 4.610073 43 H 6.814213 5.587012 6.656892 8.339080 9.397448 44 H 7.279206 8.358802 3.693501 4.699123 7.096190 45 H 7.987758 6.706410 7.471008 9.304786 11.221976 46 H 5.564688 4.980926 4.347855 5.984019 9.495942 47 H 9.730695 8.516910 8.831837 10.741875 13.319525 48 H 7.879558 7.251898 6.425956 8.052225 11.922689 41 42 43 44 45 41 H 0.000000 42 H 6.228848 0.000000 43 H 10.487637 7.669391 0.000000 44 H 5.818939 4.171691 9.330066 0.000000 45 H 11.652025 9.311348 2.255591 10.168351 0.000000 46 H 8.451864 7.999250 4.792590 7.426428 4.298941 47 H 13.193740 11.204070 4.698874 11.341252 2.452885 48 H 10.489434 10.162541 6.340298 8.980800 4.961343 46 47 48 46 H 0.000000 47 H 4.958837 0.000000 48 H 2.479127 4.308392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740720 0.0622086 0.0594134 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.5521086091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.004087 0.010685 0.002288 Rot= 1.000000 -0.000458 -0.000009 0.000595 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3542. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2537 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3542. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1471 493. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20601646 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000381436 -0.000051442 0.000080446 2 9 0.000097829 -0.000319970 0.000090085 3 9 0.000073932 -0.000037953 0.000058354 4 8 0.000053754 0.000555114 0.000379312 5 7 0.000653673 0.000861575 -0.001133776 6 7 0.000376083 0.000213842 0.000229407 7 7 0.001191235 -0.001721710 -0.000868942 8 7 -0.000992719 0.000460573 0.000760942 9 7 -0.000375431 -0.000113515 0.000158843 10 6 -0.000147365 -0.000110938 0.000291498 11 6 -0.000091022 0.000689985 -0.000638389 12 6 0.000319578 0.000023109 -0.000363470 13 6 -0.000145281 0.000367150 -0.000263690 14 6 0.000123356 0.000203094 0.000084545 15 6 0.000466276 0.000245479 -0.000018718 16 6 0.000156643 0.000111223 -0.000076362 17 6 0.000302315 -0.000181704 0.000374580 18 6 -0.000357135 -0.000075997 -0.000683822 19 6 -0.000195653 -0.000024955 -0.000296182 20 6 -0.000154835 -0.000110930 0.000192069 21 6 -0.000017970 0.001431842 -0.001556715 22 6 -0.000164967 -0.000006143 0.000166962 23 6 -0.000031335 0.000078529 -0.000022108 24 6 -0.000044465 0.000099372 -0.000381901 25 6 -0.000185858 -0.001777802 0.002390841 26 6 -0.000303794 0.000146401 -0.000461713 27 6 -0.000292245 -0.000374912 0.000862749 28 6 -0.000259312 0.000146043 -0.000565932 29 6 0.000378670 -0.000105892 0.000567426 30 6 -0.000002460 -0.000044151 0.000183876 31 6 0.000818203 0.000231414 -0.000323877 32 1 -0.000516459 -0.000121883 0.000314281 33 1 0.000236411 -0.000176799 -0.000033955 34 1 0.000007006 -0.000033610 0.000028591 35 1 0.000067706 0.000105384 0.000002799 36 1 -0.000000719 0.000007075 0.000022638 37 1 0.000133482 -0.000047627 -0.000018933 38 1 -0.000445451 -0.000619446 0.000313728 39 1 0.000126557 0.000020505 0.000035740 40 1 0.000042590 0.000031426 -0.000092113 41 1 0.000021854 -0.000004226 0.000142002 42 1 -0.000209995 0.000163570 -0.000085952 43 1 -0.000166579 0.000033694 -0.000091050 44 1 -0.000048225 -0.000096277 0.000234407 45 1 -0.000037731 -0.000045431 0.000049547 46 1 -0.000299359 -0.000073658 0.000047363 47 1 0.000084912 0.000071113 -0.000196244 48 1 0.000135736 -0.000020540 0.000110819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390841 RMS 0.000469236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042443 RMS 0.000406660 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-04 DEPred=-3.18D-04 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.5227D-01 6.3310D-01 Trust test= 5.45D-01 RLast= 2.11D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00247 0.00295 0.00359 0.00699 0.00729 Eigenvalues --- 0.01031 0.01156 0.01249 0.01391 0.01676 Eigenvalues --- 0.01690 0.01693 0.01693 0.01762 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02293 0.02360 0.02456 Eigenvalues --- 0.02503 0.02530 0.02561 0.03746 0.04704 Eigenvalues --- 0.04824 0.05157 0.05475 0.05587 0.05672 Eigenvalues --- 0.05840 0.06425 0.06870 0.09286 0.12695 Eigenvalues --- 0.13913 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 0.16162 0.16887 Eigenvalues --- 0.17009 0.18214 0.18719 0.21776 0.22191 Eigenvalues --- 0.22490 0.22986 0.23325 0.23625 0.23855 Eigenvalues --- 0.24029 0.24459 0.24640 0.24839 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25975 0.27040 0.27722 0.28979 0.29308 Eigenvalues --- 0.29424 0.30962 0.32221 0.33106 0.34409 Eigenvalues --- 0.34440 0.34455 0.34555 0.34730 0.34840 Eigenvalues --- 0.35314 0.35392 0.35402 0.35468 0.35485 Eigenvalues --- 0.35524 0.35606 0.35754 0.35826 0.35891 Eigenvalues --- 0.35996 0.39065 0.41016 0.41557 0.42287 Eigenvalues --- 0.42765 0.42929 0.44482 0.45320 0.45615 Eigenvalues --- 0.46593 0.46703 0.47240 0.47338 0.47582 Eigenvalues --- 0.47634 0.47999 0.48221 0.49386 0.51819 Eigenvalues --- 0.52358 0.53139 0.55314 0.56345 0.59393 Eigenvalues --- 0.61399 0.64679 1.25846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.63279598D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28591 0.23916 0.47492 Iteration 1 RMS(Cart)= 0.04104118 RMS(Int)= 0.00015352 Iteration 2 RMS(Cart)= 0.00047942 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30940 -0.00018 0.00216 -0.00265 -0.00049 3.30891 R2 3.23604 0.00003 0.00232 -0.00244 -0.00012 3.23592 R3 2.55622 0.00016 0.00235 -0.00242 -0.00007 2.55614 R4 2.53323 -0.00008 -0.00301 0.00323 0.00022 2.53344 R5 2.65638 -0.00077 -0.00364 0.00302 -0.00061 2.65577 R6 1.84677 -0.00054 -0.00056 0.00026 -0.00030 1.84647 R7 2.55516 -0.00167 -0.00175 0.00037 -0.00138 2.55377 R8 2.73890 -0.00070 -0.00191 0.00152 -0.00040 2.73851 R9 2.53626 0.00068 0.00247 -0.00200 0.00047 2.53673 R10 2.45416 -0.00035 -0.00271 0.00266 -0.00004 2.45411 R11 2.60421 -0.00091 -0.00192 0.00108 -0.00084 2.60337 R12 2.50112 0.00037 0.00084 -0.00052 0.00031 2.50144 R13 2.50333 -0.00163 -0.00401 0.00294 -0.00107 2.50226 R14 2.55860 -0.00036 -0.00167 0.00130 -0.00036 2.55824 R15 2.19854 -0.00042 -0.00078 0.00067 -0.00011 2.19844 R16 2.95541 -0.00139 -0.00099 -0.00166 -0.00265 2.95276 R17 2.92555 -0.00099 -0.00129 -0.00025 -0.00154 2.92401 R18 2.90196 -0.00030 -0.00080 0.00051 -0.00028 2.90167 R19 2.89433 -0.00023 -0.00070 0.00037 -0.00033 2.89400 R20 2.84613 -0.00045 -0.00129 0.00061 -0.00068 2.84545 R21 2.06683 0.00057 0.00168 -0.00116 0.00053 2.06736 R22 2.06516 0.00018 0.00041 -0.00016 0.00025 2.06541 R23 2.05917 0.00003 0.00050 -0.00036 0.00014 2.05931 R24 2.63757 -0.00006 -0.00093 0.00102 0.00009 2.63766 R25 2.64133 -0.00059 -0.00096 0.00040 -0.00056 2.64077 R26 2.06159 0.00007 -0.00024 0.00040 0.00016 2.06175 R27 2.06529 -0.00001 0.00021 -0.00026 -0.00004 2.06524 R28 2.06551 0.00009 0.00023 -0.00011 0.00011 2.06562 R29 2.61757 0.00016 -0.00025 0.00047 0.00022 2.61778 R30 2.62957 0.00008 -0.00048 0.00061 0.00013 2.62970 R31 2.04855 0.00007 0.00028 -0.00025 0.00003 2.04858 R32 2.59532 0.00032 0.00005 0.00032 0.00037 2.59569 R33 2.77872 -0.00022 -0.00027 -0.00006 -0.00033 2.77839 R34 2.62182 -0.00028 0.00016 -0.00051 -0.00035 2.62147 R35 2.04760 -0.00010 -0.00025 0.00012 -0.00013 2.04747 R36 2.62034 -0.00022 -0.00000 -0.00027 -0.00028 2.62007 R37 2.04907 -0.00014 -0.00021 0.00002 -0.00019 2.04887 R38 2.04305 -0.00005 0.00025 -0.00037 -0.00012 2.04293 R39 2.04253 -0.00018 -0.00042 0.00019 -0.00023 2.04231 R40 2.65272 -0.00033 -0.00165 0.00141 -0.00024 2.65247 R41 2.65311 -0.00102 -0.00178 0.00071 -0.00107 2.65204 R42 2.04395 -0.00023 -0.00040 0.00007 -0.00033 2.04362 R43 2.61699 0.00029 0.00019 0.00013 0.00032 2.61731 R44 2.05004 0.00006 0.00073 -0.00070 0.00002 2.05006 R45 2.61823 0.00045 0.00044 0.00003 0.00047 2.61870 R46 2.04828 0.00022 0.00068 -0.00040 0.00028 2.04856 R47 2.65258 -0.00066 -0.00146 0.00081 -0.00066 2.65192 R48 2.04996 -0.00004 0.00016 -0.00024 -0.00007 2.04988 R49 2.65008 -0.00036 -0.00105 0.00072 -0.00033 2.64975 R50 2.05033 -0.00011 0.00008 -0.00026 -0.00018 2.05015 R51 2.69917 0.00048 0.00161 -0.00112 0.00049 2.69966 A1 1.56359 -0.00046 -0.00212 0.00147 -0.00065 1.56294 A2 1.87395 -0.00101 0.00003 -0.00265 -0.00262 1.87133 A3 2.09777 -0.00122 -0.00158 0.00001 -0.00157 2.09621 A4 1.90983 0.00060 -0.00062 0.00151 0.00089 1.91072 A5 2.27502 0.00062 0.00210 -0.00154 0.00057 2.27559 A6 1.95780 -0.00013 0.00128 -0.00189 -0.00061 1.95719 A7 1.79637 -0.00175 -0.00298 -0.00037 -0.00335 1.79302 A8 1.79557 -0.00166 -0.00320 -0.00063 -0.00383 1.79174 A9 1.87509 0.00039 -0.00011 -0.00087 -0.00098 1.87412 A10 1.90768 -0.00064 -0.00202 -0.00055 -0.00257 1.90511 A11 1.93080 -0.00009 0.00056 0.00006 0.00062 1.93142 A12 1.91821 -0.00021 0.00062 -0.00123 -0.00062 1.91760 A13 1.90735 -0.00014 -0.00185 0.00386 0.00202 1.90937 A14 1.92410 0.00068 0.00271 -0.00127 0.00145 1.92555 A15 1.94268 0.00033 -0.00266 0.00307 0.00042 1.94311 A16 1.97402 -0.00055 -0.00300 0.00043 -0.00256 1.97147 A17 1.85358 -0.00002 0.00083 -0.00027 0.00055 1.85412 A18 1.91984 0.00004 -0.00103 0.00047 -0.00054 1.91930 A19 1.89839 0.00003 0.00451 -0.00287 0.00164 1.90003 A20 1.87141 0.00018 0.00191 -0.00120 0.00071 1.87211 A21 1.94877 -0.00143 -0.00115 -0.00124 -0.00239 1.94638 A22 1.89153 0.00033 0.00096 -0.00106 -0.00010 1.89144 A23 1.87636 0.00071 0.00223 -0.00044 0.00179 1.87816 A24 1.89642 0.00009 -0.00394 0.00307 -0.00087 1.89556 A25 1.94416 0.00049 0.00025 0.00110 0.00135 1.94552 A26 1.90556 -0.00017 0.00179 -0.00157 0.00022 1.90579 A27 2.14908 0.00021 0.00160 -0.00143 0.00017 2.14925 A28 2.10562 -0.00029 -0.00176 0.00152 -0.00023 2.10539 A29 2.02849 0.00008 0.00014 -0.00009 0.00005 2.02854 A30 1.92604 -0.00016 -0.00506 0.00490 -0.00015 1.92589 A31 1.93114 0.00001 0.00020 -0.00008 0.00013 1.93127 A32 1.91960 0.00006 0.00127 -0.00115 0.00012 1.91971 A33 1.89953 0.00007 0.00125 -0.00125 0.00000 1.89953 A34 1.89640 0.00001 0.00102 -0.00133 -0.00031 1.89609 A35 1.89036 0.00002 0.00144 -0.00123 0.00021 1.89057 A36 1.98035 0.00050 0.00079 0.00014 0.00093 1.98128 A37 2.10911 -0.00024 0.00106 -0.00164 -0.00057 2.10853 A38 2.19321 -0.00025 -0.00167 0.00138 -0.00028 2.19293 A39 2.08302 0.00007 -0.00005 0.00022 0.00018 2.08319 A40 2.04115 0.00003 0.00009 -0.00012 -0.00003 2.04113 A41 2.15902 -0.00010 -0.00004 -0.00011 -0.00015 2.15887 A42 2.13468 -0.00002 -0.00043 0.00042 -0.00001 2.13467 A43 2.05575 -0.00011 -0.00361 0.00374 0.00013 2.05588 A44 2.09273 0.00013 0.00404 -0.00417 -0.00012 2.09260 A45 2.00025 0.00001 -0.00078 0.00085 0.00007 2.00032 A46 2.07849 -0.00060 -0.00313 0.00211 -0.00102 2.07747 A47 2.20444 0.00060 0.00391 -0.00296 0.00095 2.20539 A48 2.04864 0.00004 0.00086 -0.00080 0.00006 2.04870 A49 2.11063 0.00001 0.00054 -0.00055 -0.00001 2.11062 A50 2.12392 -0.00005 -0.00140 0.00135 -0.00005 2.12387 A51 2.06664 0.00010 0.00138 -0.00128 0.00010 2.06674 A52 2.12148 -0.00003 0.00097 -0.00111 -0.00013 2.12135 A53 2.09506 -0.00007 -0.00235 0.00239 0.00004 2.09510 A54 1.92505 0.00076 0.00255 -0.00074 0.00181 1.92686 A55 2.14426 -0.00011 -0.00036 0.00025 -0.00012 2.14415 A56 2.21383 -0.00065 -0.00217 0.00047 -0.00170 2.21213 A57 1.92276 0.00009 0.00083 -0.00058 0.00026 1.92302 A58 2.10698 -0.00010 0.00068 -0.00113 -0.00044 2.10654 A59 2.25343 0.00002 -0.00151 0.00170 0.00019 2.25362 A60 2.06936 -0.00001 0.00062 -0.00070 -0.00008 2.06929 A61 2.08491 0.00011 0.00129 -0.00116 0.00013 2.08504 A62 2.12891 -0.00010 -0.00191 0.00186 -0.00005 2.12886 A63 2.12338 0.00068 0.00318 -0.00197 0.00121 2.12459 A64 2.08676 -0.00050 -0.00295 0.00216 -0.00080 2.08597 A65 2.07304 -0.00018 -0.00022 -0.00019 -0.00042 2.07262 A66 1.99792 0.00204 0.00424 0.00023 0.00448 2.00239 A67 2.12468 -0.00092 -0.00138 -0.00058 -0.00196 2.12273 A68 2.16057 -0.00112 -0.00286 0.00036 -0.00251 2.15806 A69 2.10935 0.00014 0.00029 -0.00002 0.00027 2.10962 A70 2.10129 -0.00011 -0.00122 0.00104 -0.00017 2.10112 A71 2.07252 -0.00003 0.00092 -0.00102 -0.00010 2.07242 A72 2.11020 -0.00002 -0.00127 0.00131 0.00004 2.11023 A73 2.07438 -0.00021 -0.00313 0.00272 -0.00042 2.07396 A74 2.09861 0.00023 0.00440 -0.00402 0.00038 2.09899 A75 2.09061 0.00020 0.00150 -0.00117 0.00033 2.09094 A76 2.09851 0.00012 0.00200 -0.00166 0.00034 2.09884 A77 2.09406 -0.00033 -0.00350 0.00283 -0.00067 2.09340 A78 2.08968 0.00037 0.00288 -0.00227 0.00061 2.09030 A79 2.09996 -0.00004 0.00053 -0.00053 -0.00001 2.09996 A80 2.09354 -0.00033 -0.00341 0.00280 -0.00061 2.09293 A81 2.09348 -0.00051 -0.00318 0.00235 -0.00084 2.09265 A82 2.09404 0.00021 0.00092 -0.00053 0.00039 2.09443 A83 2.09566 0.00030 0.00226 -0.00182 0.00044 2.09610 A84 3.14092 0.00003 -0.00012 0.00056 0.00044 3.14136 A85 3.14123 0.00000 -0.00016 0.00033 0.00016 3.14139 D1 0.00683 0.00001 -0.00044 0.00056 0.00012 0.00695 D2 3.11552 0.00008 0.00624 -0.00338 0.00285 3.11837 D3 -0.00373 -0.00004 -0.00039 -0.00085 -0.00124 -0.00497 D4 3.13190 -0.00003 -0.00021 -0.00064 -0.00085 3.13105 D5 -2.78993 -0.00004 0.00706 -0.00728 -0.00022 -2.79015 D6 -0.70921 -0.00042 0.00662 -0.00956 -0.00294 -0.71215 D7 1.41260 -0.00005 0.00904 -0.01146 -0.00243 1.41017 D8 3.10673 0.00009 -0.00034 0.00187 0.00152 3.10826 D9 -0.00247 0.00019 0.00214 0.00232 0.00446 0.00199 D10 -1.00109 0.00039 -0.00045 0.00803 0.00758 -0.99351 D11 1.08708 -0.00016 -0.00539 0.01039 0.00500 1.09208 D12 -3.13849 0.00019 -0.00154 0.00773 0.00619 -3.13231 D13 2.10042 0.00026 -0.00361 0.00754 0.00394 2.10435 D14 -2.09459 -0.00029 -0.00855 0.00991 0.00136 -2.09324 D15 -0.03698 0.00006 -0.00470 0.00725 0.00255 -0.03444 D16 -0.00309 -0.00016 -0.00187 -0.00221 -0.00408 -0.00717 D17 -3.13604 -0.00014 -0.00408 0.00130 -0.00278 -3.13882 D18 -3.10795 -0.00001 0.00106 -0.00175 -0.00070 -3.10865 D19 0.04228 0.00001 -0.00115 0.00176 0.00061 0.04289 D20 -0.00788 0.00003 0.00113 -0.00009 0.00105 -0.00683 D21 -3.11471 -0.00005 -0.00597 0.00415 -0.00182 -3.11653 D22 0.00500 -0.00007 -0.00148 -0.00060 -0.00208 0.00292 D23 -3.13312 -0.00001 0.00010 -0.00038 -0.00028 -3.13340 D24 0.00736 -0.00015 -0.00180 -0.00174 -0.00353 0.00382 D25 -3.14007 -0.00008 -0.00181 0.00028 -0.00152 3.14159 D26 0.00706 0.00005 0.00069 0.00106 0.00175 0.00881 D27 3.13959 0.00004 0.00302 -0.00263 0.00039 3.13998 D28 -0.00918 0.00006 0.00074 0.00047 0.00121 -0.00797 D29 3.13839 -0.00002 0.00074 -0.00159 -0.00085 3.13754 D30 -0.94193 0.00001 0.02544 0.00236 0.02780 -0.91413 D31 1.22990 -0.00009 0.01976 0.00571 0.02546 1.25536 D32 -3.00541 -0.00019 0.02096 0.00431 0.02527 -2.98014 D33 -3.01589 0.00067 0.02758 0.00421 0.03179 -2.98409 D34 -0.84406 0.00057 0.02189 0.00757 0.02946 -0.81460 D35 1.20382 0.00047 0.02309 0.00617 0.02926 1.23308 D36 1.15369 0.00006 0.02501 0.00410 0.02911 1.18280 D37 -2.95767 -0.00005 0.01932 0.00745 0.02677 -2.93089 D38 -0.90978 -0.00015 0.02052 0.00605 0.02658 -0.88321 D39 1.17309 -0.00046 -0.01483 -0.00924 -0.02407 1.14902 D40 -0.91219 -0.00005 -0.01278 -0.00915 -0.02194 -0.93413 D41 -3.01202 -0.00019 -0.01260 -0.00989 -0.02249 -3.03452 D42 -3.05627 -0.00049 -0.01579 -0.01134 -0.02713 -3.08340 D43 1.14163 -0.00008 -0.01374 -0.01125 -0.02500 1.11663 D44 -0.95820 -0.00022 -0.01356 -0.01199 -0.02555 -0.98375 D45 -0.95276 -0.00037 -0.01595 -0.00814 -0.02409 -0.97685 D46 -3.03805 0.00004 -0.01390 -0.00805 -0.02196 -3.06000 D47 1.14531 -0.00010 -0.01372 -0.00879 -0.02251 1.12280 D48 -3.08206 0.00002 -0.01326 0.01267 -0.00059 -3.08265 D49 0.06036 0.00016 -0.00646 0.00772 0.00125 0.06161 D50 1.14006 -0.00031 -0.01234 0.01133 -0.00101 1.13905 D51 -2.00071 -0.00017 -0.00554 0.00637 0.00084 -1.99987 D52 -0.96996 -0.00039 -0.01363 0.01118 -0.00245 -0.97242 D53 2.17245 -0.00025 -0.00683 0.00623 -0.00061 2.17185 D54 1.13098 -0.00022 -0.00431 -0.00096 -0.00527 1.12571 D55 -0.97240 -0.00021 -0.00270 -0.00255 -0.00526 -0.97766 D56 -3.06017 -0.00028 -0.00543 -0.00024 -0.00568 -3.06584 D57 -1.07107 0.00022 0.00227 -0.00413 -0.00185 -1.07293 D58 3.10873 0.00024 0.00388 -0.00572 -0.00184 3.10689 D59 1.02096 0.00017 0.00114 -0.00340 -0.00226 1.01871 D60 -3.11591 -0.00003 -0.00209 -0.00127 -0.00336 -3.11927 D61 1.06389 -0.00002 -0.00049 -0.00286 -0.00335 1.06055 D62 -1.02387 -0.00009 -0.00322 -0.00054 -0.00376 -1.02763 D63 1.94206 -0.00018 -0.00025 -0.00365 -0.00390 1.93816 D64 -1.23668 -0.00008 0.00733 -0.00814 -0.00081 -1.23748 D65 -2.15691 -0.00013 -0.00673 0.00108 -0.00566 -2.16257 D66 0.94754 -0.00002 0.00085 -0.00341 -0.00257 0.94497 D67 -0.09533 0.00004 -0.00078 -0.00280 -0.00358 -0.09891 D68 3.00912 0.00014 0.00680 -0.00729 -0.00049 3.00863 D69 0.00085 -0.00012 0.00093 -0.00102 -0.00010 0.00075 D70 3.14021 0.00007 0.00401 -0.00305 0.00096 3.14116 D71 -3.14154 -0.00025 -0.00561 0.00374 -0.00187 3.13978 D72 -0.00218 -0.00007 -0.00252 0.00171 -0.00081 -0.00299 D73 -3.14123 -0.00004 -0.00376 0.00320 -0.00057 3.14139 D74 0.00865 -0.00007 -0.00409 0.00406 -0.00004 0.00862 D75 0.00114 0.00009 0.00257 -0.00142 0.00116 0.00229 D76 -3.13217 0.00006 0.00225 -0.00057 0.00169 -3.13048 D77 3.14092 0.00018 0.00370 -0.00272 0.00097 -3.14129 D78 0.00039 0.00014 0.00286 -0.00215 0.00071 0.00109 D79 0.00151 -0.00000 0.00068 -0.00074 -0.00005 0.00146 D80 -3.13902 -0.00004 -0.00016 -0.00017 -0.00032 -3.13934 D81 0.00048 -0.00004 -0.00083 0.00021 -0.00063 -0.00015 D82 -3.14018 -0.00003 -0.00127 0.00112 -0.00014 -3.14033 D83 3.13361 -0.00001 -0.00054 -0.00062 -0.00117 3.13244 D84 -0.00705 -0.00000 -0.00097 0.00029 -0.00069 -0.00773 D85 0.00023 0.00007 0.00112 0.00100 0.00213 0.00236 D86 -3.13475 0.00006 0.00092 0.00078 0.00170 -3.13305 D87 3.13807 0.00001 -0.00062 0.00077 0.00016 3.13823 D88 0.00309 -0.00000 -0.00082 0.00055 -0.00027 0.00281 D89 -3.02953 -0.00005 0.00155 -0.00388 -0.00233 -3.03186 D90 0.11263 -0.00006 0.00191 -0.00447 -0.00256 0.11007 D91 0.11597 0.00001 0.00335 -0.00363 -0.00029 0.11568 D92 -3.02506 0.00000 0.00371 -0.00423 -0.00052 -3.02557 D93 -3.14106 -0.00002 -0.00047 -0.00005 -0.00051 -3.14157 D94 0.00026 0.00005 0.00124 -0.00060 0.00065 0.00091 D95 -0.00054 0.00001 0.00038 -0.00062 -0.00024 -0.00078 D96 3.14079 0.00009 0.00209 -0.00118 0.00091 -3.14148 D97 3.14011 0.00005 0.00056 0.00029 0.00085 3.14096 D98 -0.00122 -0.00003 -0.00117 0.00085 -0.00032 -0.00154 D99 -0.00240 0.00003 0.00098 -0.00061 0.00037 -0.00203 D100 3.13946 -0.00004 -0.00074 -0.00005 -0.00079 3.13867 D101 -3.13582 -0.00000 0.00071 -0.00090 -0.00019 -3.13601 D102 0.01366 0.00001 0.00185 -0.00188 -0.00003 0.01363 D103 0.00522 0.00000 0.00035 -0.00031 0.00003 0.00525 D104 -3.12849 0.00001 0.00149 -0.00129 0.00020 -3.12829 D105 3.13711 -0.00000 -0.00099 0.00109 0.00010 3.13721 D106 -0.00245 -0.00000 -0.00114 0.00121 0.00007 -0.00238 D107 -0.00393 -0.00001 -0.00063 0.00051 -0.00012 -0.00405 D108 3.13970 -0.00001 -0.00078 0.00063 -0.00015 3.13954 D109 -0.00293 0.00000 0.00019 -0.00014 0.00005 -0.00288 D110 -3.14060 0.00001 0.00048 -0.00032 0.00016 -3.14044 D111 3.13090 -0.00001 -0.00094 0.00083 -0.00011 3.13079 D112 -0.00676 -0.00000 -0.00065 0.00065 -0.00000 -0.00677 D113 0.00039 0.00001 0.00038 -0.00026 0.00011 0.00051 D114 -3.13950 -0.00000 0.00002 -0.00013 -0.00011 -3.13961 D115 3.13992 0.00001 0.00052 -0.00037 0.00015 3.14007 D116 0.00003 -0.00000 0.00016 -0.00024 -0.00008 -0.00005 D117 -0.00070 -0.00000 -0.00045 0.00039 -0.00006 -0.00076 D118 -3.14101 0.00001 -0.00005 0.00028 0.00024 -3.14078 D119 3.13698 -0.00001 -0.00072 0.00056 -0.00016 3.13681 D120 -0.00333 0.00000 -0.00032 0.00045 0.00013 -0.00320 D121 0.00196 -0.00000 0.00017 -0.00019 -0.00002 0.00194 D122 -3.14091 -0.00001 -0.00024 -0.00008 -0.00032 -3.14123 D123 -3.14132 0.00001 0.00053 -0.00033 0.00020 -3.14112 D124 -0.00101 -0.00000 0.00013 -0.00022 -0.00009 -0.00111 Item Value Threshold Converged? Maximum Force 0.002042 0.000002 NO RMS Force 0.000407 0.000001 NO Maximum Displacement 0.188663 0.000006 NO RMS Displacement 0.041076 0.000004 NO Predicted change in Energy=-8.205634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749313 -1.725415 2.567579 2 9 0 -3.573292 -1.091237 1.755725 3 9 0 -7.022720 -1.111601 -1.405249 4 8 0 -0.879695 0.265123 -1.272613 5 7 0 -2.107581 2.041194 0.703278 6 7 0 1.545262 -1.021671 0.235498 7 7 0 -1.782255 2.734883 -0.409934 8 7 0 -3.457487 3.765205 0.692854 9 7 0 8.642785 0.985759 -1.650167 10 6 0 -1.561964 -0.222104 -0.144699 11 6 0 -0.889508 -1.573250 0.259929 12 6 0 -1.427583 0.798840 1.010209 13 6 0 -3.042364 -0.466751 -0.470774 14 6 0 -0.804786 -2.532046 -0.931222 15 6 0 0.474489 -1.390578 0.871007 16 6 0 -3.974071 -0.886001 0.480215 17 6 0 -3.526511 -0.276992 -1.767855 18 6 0 2.647923 -0.974232 1.059995 19 6 0 -5.311907 -1.109620 0.198849 20 6 0 -4.860677 -0.488567 -2.102109 21 6 0 -3.108732 2.665791 1.343245 22 6 0 2.401528 -1.323506 2.365375 23 6 0 -5.732636 -0.902210 -1.106663 24 6 0 3.942536 -0.563372 0.497109 25 6 0 -2.621781 3.757603 -0.372139 26 6 0 5.125877 -0.619004 1.249960 27 6 0 4.005718 -0.101833 -0.826719 28 6 0 6.334971 -0.221259 0.703909 29 6 0 5.209704 0.297552 -1.384596 30 6 0 6.383845 0.241062 -0.620183 31 6 0 7.628840 0.651450 -1.188037 32 1 0 -1.531808 -2.017099 1.026274 33 1 0 -0.367162 1.015151 1.162843 34 1 0 -1.851112 0.411288 1.936470 35 1 0 -0.150406 -2.122368 -1.702132 36 1 0 -1.795062 -2.700262 -1.361852 37 1 0 -0.402671 -3.495554 -0.607523 38 1 0 -1.064144 1.222895 -1.330866 39 1 0 -2.822191 0.038425 -2.529193 40 1 0 -5.997329 -1.433012 0.973141 41 1 0 -5.222815 -0.338630 -3.113002 42 1 0 -3.536780 2.296060 2.264545 43 1 0 3.084734 -1.360668 3.201948 44 1 0 -2.622172 4.519549 -1.139568 45 1 0 5.109558 -0.983057 2.271768 46 1 0 3.092855 -0.060174 -1.409916 47 1 0 7.243602 -0.269447 1.294462 48 1 0 5.247258 0.654504 -2.408396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443669 0.000000 3 F 8.750121 4.678753 0.000000 4 O 4.622010 4.273875 6.296802 0.000000 5 N 5.081811 3.614980 6.208429 2.926820 0.000000 6 N 2.562692 5.339993 8.724131 3.132196 4.789909 7 N 5.930318 4.747324 6.576364 2.767407 1.351399 8 N 7.166496 4.972739 6.395010 4.770602 2.189650 9 N 9.351297 12.850936 15.807181 9.557170 11.055452 10 C 3.867608 2.900421 5.674509 1.405372 2.477757 11 C 2.834455 3.110054 6.371988 2.393407 3.839853 12 C 3.679149 2.955038 6.386688 2.407553 1.449155 13 C 5.019226 2.372586 4.139120 2.419859 2.922670 14 C 3.912478 4.118281 6.395707 2.818920 5.028259 15 C 1.750999 4.154138 7.840110 3.028245 4.297939 16 C 5.231831 1.352654 3.591676 3.738001 3.478794 17 C 6.259120 3.616739 3.612691 2.746777 3.673397 18 C 2.538071 6.261089 9.980863 4.406943 5.642239 19 C 6.536701 2.333878 2.345211 4.868225 4.522143 20 C 7.403227 4.111382 2.355465 4.135738 4.674337 21 C 5.972118 3.808046 6.094441 4.192198 1.342379 22 C 1.712377 6.010332 10.152781 5.150255 5.866502 23 C 7.496224 3.590511 1.340640 4.994120 5.008047 24 C 3.979179 7.638745 11.142547 5.203099 6.590158 25 C 7.075995 5.380003 6.644150 4.005388 2.089732 26 C 4.702614 8.726645 12.445127 6.573580 7.726476 27 C 4.976089 8.067796 11.089670 4.919425 6.656267 28 C 6.077444 10.001842 13.552460 7.496307 8.740446 29 C 6.293423 9.430343 12.313340 6.090516 7.806547 30 C 6.765856 10.323010 13.497482 7.292822 8.780452 31 C 8.190363 11.712833 14.758853 8.517722 10.015307 32 H 2.768431 2.357323 6.073084 3.304341 4.111640 33 H 3.275744 3.881707 7.444100 2.599361 2.071962 34 H 3.424326 2.292630 6.342855 3.356073 2.059887 35 H 4.381495 4.973545 6.952588 2.533074 5.191511 36 H 4.781693 3.933236 5.463894 3.104733 5.181103 37 H 3.813362 4.628014 7.081289 3.848713 5.939739 38 H 5.213351 4.601965 6.400003 0.977109 2.428192 39 H 6.468682 4.494531 4.497806 2.324580 3.869188 40 H 6.938653 2.570060 2.609879 5.840997 5.222363 41 H 8.358138 5.195368 2.598761 4.755443 5.471036 42 H 5.885124 3.425494 6.101747 4.867883 2.131929 43 H 2.447378 6.818611 11.110757 6.195288 6.691499 44 H 8.006836 6.385004 7.151592 4.599355 3.130994 45 H 4.432870 8.698843 12.677900 7.070483 7.980811 46 H 4.907717 7.451301 10.170073 3.988211 5.993820 47 H 6.776169 10.857868 14.543921 8.536018 9.650555 48 H 7.117292 9.909067 12.436953 6.243491 8.105497 6 7 8 9 10 6 N 0.000000 7 N 5.059708 0.000000 8 N 6.939081 2.254796 0.000000 9 N 7.613169 10.643264 12.634542 0.000000 10 C 3.230899 2.977020 4.493677 10.385676 0.000000 11 C 2.496586 4.450362 5.939784 10.052940 1.562535 12 C 3.571028 2.427109 3.608399 10.417526 1.547319 13 C 4.674726 3.441225 4.408605 11.833996 1.535500 14 C 3.027408 5.382167 7.023518 10.106851 2.554950 15 C 1.298661 4.873718 6.486468 8.872675 2.558150 16 C 5.526421 4.325184 4.684633 12.931631 2.578670 17 C 5.503712 3.736009 4.732780 12.235202 2.548940 18 C 1.377645 5.961937 7.737770 6.864759 4.442986 19 C 6.857831 5.254451 5.238972 14.231757 3.868821 20 C 6.839932 4.767679 5.279710 13.591225 3.844993 21 C 6.040210 2.199534 1.324141 12.242597 3.598111 22 C 2.315313 6.455765 7.938536 7.772424 4.819007 23 C 7.401585 5.414737 5.495391 14.509051 4.333869 24 C 2.454669 6.668916 8.575269 5.394714 5.552288 25 C 6.369845 1.323703 1.353762 11.670772 4.124683 26 C 3.743271 7.856595 9.654314 4.832664 6.843231 27 C 2.833417 6.459203 8.541810 4.833561 5.610588 28 C 4.878666 8.710269 10.572808 3.510637 7.942400 29 C 4.218198 7.468470 9.563505 3.511438 6.903831 30 C 5.073319 8.540991 10.535438 2.591959 7.973486 31 C 6.468053 9.670308 11.667900 1.163362 9.290992 32 H 3.329349 4.970588 6.103642 10.940879 2.143384 33 H 2.943803 2.726461 4.163387 9.438911 2.160559 34 H 4.059807 3.302945 3.921196 11.104768 2.194551 35 H 2.800221 5.284467 7.164933 9.326488 2.833567 36 H 4.065336 5.517889 6.984821 11.073325 2.770751 37 H 3.259636 6.384406 7.983828 10.148377 3.503376 38 H 3.781610 1.910473 4.035700 9.715074 1.934642 39 H 5.276549 3.583798 4.967300 11.537582 2.709586 40 H 7.589730 6.086961 5.792307 15.068681 4.731631 41 H 7.581943 5.347009 5.868763 14.005312 4.714470 42 H 6.399337 3.228585 2.152879 12.860158 4.005684 43 H 3.359273 7.314834 8.681634 7.742136 5.838508 44 H 7.068481 2.103060 2.150478 11.817260 4.959544 45 H 4.105129 8.277178 9.921351 5.633960 7.136355 46 H 2.454976 5.707803 7.871604 5.652735 4.826421 47 H 5.844513 9.664216 11.452234 3.493436 8.922523 48 H 4.848145 7.598413 9.750220 3.494889 7.228988 11 12 13 14 15 11 C 0.000000 12 C 2.545438 0.000000 13 C 2.528449 2.530325 0.000000 14 C 1.531440 3.905359 3.079644 0.000000 15 C 1.505747 2.903585 3.875834 2.487474 0.000000 16 C 3.167865 3.099061 1.395790 3.840050 4.494108 17 C 3.570151 3.644249 1.397436 3.632218 4.920535 18 C 3.675914 4.444773 5.914402 4.279361 2.221007 19 C 4.447055 4.403237 2.452040 4.859474 5.832076 20 C 4.746151 4.809374 2.442948 4.690100 6.173901 21 C 4.905914 2.534301 3.620481 6.123632 5.432919 22 C 3.914868 4.582894 6.197881 4.754848 2.439490 23 C 5.076786 5.090010 2.798490 5.193346 6.532847 24 C 4.942141 5.563908 7.052301 5.334124 3.584887 25 C 5.640769 3.477251 4.246385 6.570672 6.134824 26 C 6.170543 6.709366 8.348907 6.602276 4.730152 27 C 5.225812 5.805711 7.066493 5.390530 4.124648 28 C 7.363294 7.835284 9.453812 7.680464 5.978334 29 C 6.588229 7.073893 8.337617 6.662302 5.509972 30 C 7.547714 7.999231 9.453927 7.711245 6.309230 31 C 8.922340 9.320559 10.753578 9.018129 7.719733 32 H 1.094000 2.817912 2.631826 2.150703 2.107573 33 H 2.790684 1.092969 3.467195 4.142370 2.565361 34 H 2.770174 1.089740 2.825748 4.240480 3.128954 35 H 2.167369 4.185861 3.552567 1.091032 2.747191 36 H 2.172638 4.243280 2.708940 1.092879 3.442643 37 H 2.164425 4.702055 4.019991 1.093081 2.717791 38 H 3.221732 2.406771 2.740076 3.785045 3.747784 39 H 3.756589 3.879501 2.130908 3.637410 4.946869 40 H 5.159281 5.085776 3.427882 5.638881 6.472764 41 H 5.628366 5.718259 3.428141 5.393534 7.031230 42 H 5.098832 2.874672 3.919124 6.402134 5.623480 43 H 4.949269 5.461519 7.199256 5.795135 3.499651 44 H 6.487135 4.460074 5.048468 7.285004 6.968595 45 H 6.354888 6.892089 8.616375 6.902027 4.859224 46 H 4.575696 5.198969 6.219984 4.640141 3.718659 47 H 8.301665 8.741367 10.438203 8.651565 6.874383 48 H 7.052853 7.500746 8.586583 6.997384 6.141349 16 17 18 19 20 16 C 0.000000 17 C 2.371713 0.000000 18 C 6.647912 6.826896 0.000000 19 C 1.385271 2.783672 8.007421 0.000000 20 C 2.759062 1.391578 8.161731 2.425638 0.000000 21 C 3.756175 4.302726 6.816823 4.518555 4.988963 22 C 6.662845 7.302084 1.373580 8.014778 8.567098 23 C 2.368754 2.386432 8.656405 1.387225 1.386480 24 C 7.923196 7.810169 1.470262 9.275347 9.179221 25 C 4.911034 4.364002 7.225721 5.590408 5.102491 26 C 9.136347 9.169950 2.510484 10.502041 10.534925 27 C 8.124040 7.592819 2.482817 9.427914 8.966000 28 C 10.332873 10.166688 3.779959 11.691622 11.545031 29 C 9.445637 8.763472 3.762471 10.732741 10.126470 30 C 10.477002 9.990029 4.272827 11.801939 11.365199 31 C 11.822621 11.208927 5.701406 13.133459 12.574705 32 H 2.746309 3.848892 4.307999 3.974582 4.817112 33 H 4.134024 4.498901 3.613718 5.467580 5.754369 34 H 2.882809 4.123435 4.788443 4.160479 5.116380 35 H 4.572926 3.848092 4.096121 5.592895 5.001594 36 H 3.381248 3.005826 5.346460 4.163427 3.851957 37 H 4.554980 4.632914 4.294625 5.517564 5.581181 38 H 4.024318 2.916140 4.931838 5.081746 4.235279 39 H 3.352302 1.084062 6.620414 3.867674 2.148383 40 H 2.153084 3.867090 8.657852 1.083474 3.411908 41 H 3.843200 2.165795 8.931204 3.401575 1.084218 42 H 3.674311 4.783403 7.099035 4.360829 5.345514 43 H 7.580228 8.341574 2.219932 8.921054 9.592869 44 H 5.802697 4.921319 7.924241 6.380719 5.569436 45 H 9.259124 9.560270 2.743742 10.626379 10.898665 46 H 7.361796 6.632582 2.670941 8.621455 7.995082 47 H 11.264073 11.197017 4.655316 12.631194 12.573715 48 H 9.785200 8.846298 4.630233 11.018430 10.176973 21 22 23 24 25 21 C 0.000000 22 C 6.879114 0.000000 23 C 5.061378 8.854217 0.000000 24 C 7.801527 2.538292 9.813045 0.000000 25 C 2.090865 7.651489 5.650735 7.906749 0.000000 26 C 8.866079 3.026970 11.114908 1.403629 9.045004 27 C 7.936239 3.775630 9.775199 1.403400 7.682814 28 C 9.895824 4.409920 12.221661 2.425604 9.859647 29 C 9.068961 4.957416 11.011425 2.426463 8.621438 30 C 9.992166 5.217306 12.180018 2.802757 9.671033 31 C 11.214295 6.622083 13.451748 4.231353 10.741933 32 H 4.951425 4.212528 4.841421 5.688741 6.040760 33 H 3.205209 3.818513 6.133127 4.637718 3.867883 34 H 2.648831 4.612854 5.104132 6.048808 4.137805 35 H 6.399413 4.867768 5.744968 4.900950 6.515416 36 H 6.151243 5.779191 4.336197 6.398598 6.585364 37 H 7.006457 4.628115 5.948369 5.357120 7.588686 38 H 3.662398 5.670736 5.134312 5.621307 3.125722 39 H 4.688382 7.286899 3.373288 7.435200 4.304106 40 H 5.028037 8.514172 2.162729 9.989184 6.336134 41 H 5.775294 9.439979 2.145445 9.853277 5.572866 42 H 1.081074 6.955208 5.139626 8.200021 3.150466 43 H 7.617491 1.080743 9.824476 2.947483 8.457843 44 H 3.136482 8.465428 6.250723 8.462280 1.081438 45 H 9.039720 2.730951 11.356649 2.165061 9.446571 46 H 7.312350 4.040639 8.870754 2.147536 6.950502 47 H 10.760522 5.069870 13.211682 3.408695 10.785197 48 H 9.377774 5.899118 11.165838 3.409909 8.700422 26 27 28 29 30 26 C 0.000000 27 C 2.415537 0.000000 28 C 1.385021 2.789714 0.000000 29 C 2.790697 1.385755 2.428425 0.000000 30 C 2.412392 2.411580 1.403336 1.402185 0.000000 31 C 3.717891 3.718198 2.452586 2.452773 1.428597 32 H 6.806575 6.145407 8.075591 7.524486 8.394502 33 H 5.731625 4.932352 6.830660 6.172992 7.025275 34 H 7.085984 6.496228 8.302487 7.803688 8.624382 35 H 6.230098 4.703433 7.173798 5.889621 7.032273 36 H 7.684568 6.378656 8.747014 7.619327 8.723300 37 H 6.503047 5.567701 7.605043 6.818377 7.747210 38 H 6.954826 5.264273 7.808508 6.341949 7.545966 39 H 8.825304 7.038354 9.714628 8.117179 9.404067 40 H 11.156386 10.250488 12.394615 11.582374 12.595026 41 H 11.234299 9.510467 12.172305 10.593846 11.885485 42 H 9.196119 8.496769 10.306501 9.685621 10.533920 43 H 2.920032 4.320074 4.254702 5.319923 5.297014 44 H 9.599313 8.086035 10.300683 8.900763 9.984164 45 H 1.084846 3.405237 2.130764 3.875434 3.389049 46 H 3.394172 1.084054 3.873696 2.147012 3.397798 47 H 2.146843 3.874455 1.084751 3.411097 2.160016 48 H 3.875581 2.148294 3.411235 1.084892 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.794989 0.000000 33 H 8.342360 3.251091 0.000000 34 H 9.984474 2.612943 1.779117 0.000000 35 H 8.274965 3.059993 4.254303 4.748815 0.000000 36 H 10.003705 2.497831 4.713520 4.534734 1.776131 37 H 9.057583 2.475898 4.845815 4.881936 1.774105 38 H 8.712917 4.033904 2.597601 3.457385 3.487627 39 H 10.554551 4.304836 4.540076 4.585212 3.534330 40 H 13.953070 4.503872 6.142335 4.639026 6.466746 41 H 13.032682 5.794342 6.610063 6.117836 5.558921 42 H 11.802379 4.914932 3.591790 2.549799 6.835537 43 H 6.630949 5.145572 4.660263 5.394797 5.924215 44 H 10.956632 6.971910 4.760984 5.189831 7.109231 45 H 4.581337 6.835805 5.934392 7.106866 6.690077 46 H 4.596825 5.581405 4.443775 5.988605 3.854450 47 H 2.675680 8.951762 7.719537 9.142724 8.190498 48 H 2.676046 8.055442 6.663747 8.326096 6.111024 36 37 38 39 40 36 H 0.000000 37 H 1.772076 0.000000 38 H 3.990785 4.819185 0.000000 39 H 3.149299 4.694242 2.435094 0.000000 40 H 4.971636 6.168693 6.057938 4.951058 0.000000 41 H 4.515897 6.283103 4.786326 2.499200 4.300477 42 H 6.414636 7.184302 4.493617 5.346725 4.650592 43 H 6.814337 5.588542 6.665912 8.348365 9.351828 44 H 7.270432 8.333735 3.651297 4.695906 7.161579 45 H 7.989102 6.707281 7.480627 9.327662 11.191596 46 H 5.555547 4.966324 4.351225 6.020820 9.497110 47 H 9.729456 8.514154 8.839575 10.771969 13.295842 48 H 7.870449 7.237944 6.427902 8.093834 11.926158 41 42 43 44 45 41 H 0.000000 42 H 6.221118 0.000000 43 H 10.485157 7.621996 0.000000 44 H 5.853178 4.167541 9.273321 0.000000 45 H 11.669145 9.247260 2.260030 10.084419 0.000000 46 H 8.492845 7.937605 4.791726 7.328608 4.298092 47 H 13.222787 11.123827 4.703770 11.233543 2.453266 48 H 10.540646 10.084166 6.341402 8.858691 4.960292 46 47 48 46 H 0.000000 47 H 4.958443 0.000000 48 H 2.479753 4.306998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745243 0.0625654 0.0595001 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3739444430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.001655 -0.001326 0.004464 Rot= 1.000000 -0.000053 -0.000144 -0.000010 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 2.89D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1328 385. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2624 189. Error on total polarization charges = 0.00889 SCF Done: E(RAPF) = -1794.20608119 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 -0.000248976 -0.000007061 -0.000038301 2 9 0.000119825 -0.000325892 0.000056482 3 9 0.000142903 0.000014858 0.000066653 4 8 0.000047076 -0.000730896 0.000207224 5 7 -0.000121153 -0.000388394 -0.000130772 6 7 0.000053371 -0.000031311 0.000225404 7 7 -0.000083398 0.000243158 0.000315826 8 7 0.000105922 -0.000070550 -0.000087927 9 7 -0.000276892 -0.000082644 0.000136384 10 6 0.000079931 0.000071342 -0.000127843 11 6 -0.000016225 0.000197118 -0.000310301 12 6 0.000239881 0.000156361 -0.000068698 13 6 0.000044425 0.000176044 -0.000183051 14 6 -0.000020240 0.000113696 0.000027718 15 6 0.000346416 -0.000181811 0.000024255 16 6 -0.000000673 0.000057548 -0.000058840 17 6 0.000152697 -0.000162113 0.000147188 18 6 -0.000136562 0.000148125 -0.000235557 19 6 -0.000026468 0.000020255 -0.000109250 20 6 -0.000064705 -0.000076290 0.000121192 21 6 0.000321159 0.000584416 -0.000379925 22 6 0.000047295 -0.000062960 0.000043180 23 6 -0.000170397 -0.000000674 -0.000119017 24 6 0.000076726 0.000033623 -0.000149804 25 6 -0.000473718 -0.000076180 0.000328939 26 6 -0.000130413 0.000112973 -0.000300891 27 6 -0.000133674 -0.000159362 0.000323260 28 6 -0.000255596 0.000042644 -0.000261707 29 6 0.000172439 -0.000092418 0.000395866 30 6 0.000010785 -0.000008101 0.000054089 31 6 0.000527230 0.000156485 -0.000239056 32 1 -0.000201192 -0.000141408 0.000237312 33 1 -0.000000002 0.000012440 -0.000073881 34 1 0.000015212 -0.000004395 -0.000032702 35 1 -0.000035660 0.000084159 0.000134130 36 1 -0.000124722 0.000044647 -0.000022868 37 1 0.000013484 -0.000041363 0.000025092 38 1 0.000054269 0.000298255 -0.000065686 39 1 0.000133390 0.000058499 0.000056780 40 1 0.000014445 0.000017810 -0.000046740 41 1 -0.000007133 -0.000001156 0.000071615 42 1 -0.000079457 0.000023791 0.000022077 43 1 -0.000039051 0.000002179 -0.000071784 44 1 -0.000032282 0.000018030 0.000049616 45 1 -0.000032205 -0.000043084 0.000071026 46 1 -0.000153949 -0.000046008 0.000043308 47 1 0.000065644 0.000043084 -0.000101764 48 1 0.000080218 0.000002530 0.000031754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730896 RMS 0.000174067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664219 RMS 0.000156522 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= -6.47D-05 DEPred=-8.21D-05 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.2426D-01 3.4007D-01 Trust test= 7.89D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00226 0.00353 0.00546 0.00709 0.00729 Eigenvalues --- 0.00973 0.01153 0.01251 0.01438 0.01675 Eigenvalues --- 0.01693 0.01693 0.01703 0.01784 0.01795 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 0.02302 0.02357 0.02484 Eigenvalues --- 0.02518 0.02559 0.02665 0.03773 0.04699 Eigenvalues --- 0.04832 0.05122 0.05506 0.05598 0.05674 Eigenvalues --- 0.05842 0.06415 0.07370 0.09268 0.12761 Eigenvalues --- 0.14529 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16034 0.16141 0.16970 Eigenvalues --- 0.17163 0.18518 0.18991 0.21775 0.22153 Eigenvalues --- 0.22494 0.22982 0.23281 0.23627 0.23875 Eigenvalues --- 0.24160 0.24225 0.24700 0.24842 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25137 Eigenvalues --- 0.25736 0.26486 0.27509 0.29088 0.29290 Eigenvalues --- 0.29393 0.31440 0.32096 0.33155 0.34376 Eigenvalues --- 0.34442 0.34453 0.34496 0.34737 0.34861 Eigenvalues --- 0.35320 0.35385 0.35402 0.35457 0.35488 Eigenvalues --- 0.35507 0.35601 0.35724 0.35827 0.35865 Eigenvalues --- 0.35946 0.39707 0.41057 0.41565 0.42284 Eigenvalues --- 0.42829 0.42894 0.44584 0.45338 0.45582 Eigenvalues --- 0.46470 0.46612 0.47200 0.47445 0.47528 Eigenvalues --- 0.47825 0.47996 0.48147 0.49055 0.51684 Eigenvalues --- 0.52739 0.53157 0.55120 0.56509 0.58814 Eigenvalues --- 0.61272 0.64618 1.25995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.96450244D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.11340 0.21947 0.25875 0.63518 Iteration 1 RMS(Cart)= 0.01535805 RMS(Int)= 0.00007008 Iteration 2 RMS(Cart)= 0.00014667 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30891 -0.00012 0.00334 -0.00373 -0.00039 3.30852 R2 3.23592 0.00015 0.00314 -0.00312 0.00002 3.23594 R3 2.55614 0.00014 0.00313 -0.00318 -0.00005 2.55610 R4 2.53344 -0.00015 -0.00415 0.00427 0.00012 2.53356 R5 2.65577 -0.00021 -0.00406 0.00388 -0.00018 2.65559 R6 1.84647 0.00028 -0.00037 0.00050 0.00014 1.84661 R7 2.55377 -0.00011 -0.00075 0.00036 -0.00038 2.55339 R8 2.73851 0.00044 -0.00200 0.00239 0.00039 2.73890 R9 2.53673 0.00014 0.00270 -0.00258 0.00012 2.53685 R10 2.45411 -0.00025 -0.00346 0.00345 -0.00002 2.45410 R11 2.60337 -0.00036 -0.00157 0.00116 -0.00042 2.60295 R12 2.50144 0.00019 0.00075 -0.00058 0.00017 2.50161 R13 2.50226 -0.00029 -0.00404 0.00373 -0.00031 2.50195 R14 2.55824 -0.00052 -0.00179 0.00141 -0.00038 2.55786 R15 2.19844 -0.00032 -0.00089 0.00081 -0.00008 2.19835 R16 2.95276 -0.00023 0.00162 -0.00267 -0.00104 2.95172 R17 2.92401 0.00026 0.00005 -0.00012 -0.00007 2.92394 R18 2.90167 -0.00029 -0.00070 0.00034 -0.00036 2.90131 R19 2.89400 -0.00027 -0.00054 0.00017 -0.00037 2.89364 R20 2.84545 -0.00006 -0.00093 0.00072 -0.00021 2.84524 R21 2.06736 0.00034 0.00158 -0.00119 0.00039 2.06775 R22 2.06541 -0.00001 0.00026 -0.00021 0.00005 2.06546 R23 2.05931 -0.00003 0.00052 -0.00051 0.00000 2.05931 R24 2.63766 -0.00003 -0.00129 0.00135 0.00006 2.63772 R25 2.64077 -0.00033 -0.00062 0.00026 -0.00036 2.64041 R26 2.06175 -0.00009 -0.00048 0.00046 -0.00002 2.06173 R27 2.06524 0.00011 0.00032 -0.00024 0.00009 2.06533 R28 2.06562 0.00005 0.00017 -0.00010 0.00007 2.06570 R29 2.61778 0.00005 -0.00057 0.00068 0.00012 2.61790 R30 2.62970 0.00006 -0.00077 0.00087 0.00010 2.62981 R31 2.04858 0.00006 0.00033 -0.00027 0.00005 2.04863 R32 2.59569 0.00008 -0.00034 0.00051 0.00017 2.59586 R33 2.77839 -0.00006 0.00000 -0.00015 -0.00015 2.77824 R34 2.62147 -0.00007 0.00058 -0.00075 -0.00016 2.62131 R35 2.04747 -0.00005 -0.00019 0.00011 -0.00007 2.04740 R36 2.62007 -0.00011 0.00029 -0.00046 -0.00016 2.61990 R37 2.04887 -0.00006 -0.00007 -0.00004 -0.00011 2.04876 R38 2.04293 0.00004 0.00046 -0.00047 -0.00001 2.04292 R39 2.04231 -0.00008 -0.00030 0.00017 -0.00012 2.04218 R40 2.65247 -0.00022 -0.00188 0.00172 -0.00016 2.65232 R41 2.65204 -0.00046 -0.00114 0.00056 -0.00058 2.65146 R42 2.04362 -0.00002 -0.00016 0.00006 -0.00010 2.04352 R43 2.61731 0.00009 -0.00010 0.00025 0.00015 2.61746 R44 2.05006 0.00008 0.00092 -0.00086 0.00005 2.05011 R45 2.61870 0.00020 0.00005 0.00021 0.00027 2.61896 R46 2.04856 0.00010 0.00057 -0.00042 0.00015 2.04872 R47 2.65192 -0.00032 -0.00118 0.00081 -0.00037 2.65155 R48 2.04988 -0.00000 0.00029 -0.00033 -0.00003 2.04985 R49 2.64975 -0.00021 -0.00101 0.00080 -0.00020 2.64954 R50 2.05015 -0.00003 0.00030 -0.00039 -0.00008 2.05006 R51 2.69966 0.00028 0.00155 -0.00125 0.00030 2.69996 A1 1.56294 -0.00017 -0.00204 0.00177 -0.00027 1.56267 A2 1.87133 0.00019 0.00301 -0.00333 -0.00032 1.87101 A3 2.09621 0.00066 -0.00021 0.00078 0.00058 2.09678 A4 1.91072 -0.00045 -0.00183 0.00153 -0.00030 1.91042 A5 2.27559 -0.00021 0.00203 -0.00229 -0.00026 2.27533 A6 1.95719 0.00007 0.00233 -0.00255 -0.00022 1.95697 A7 1.79302 0.00010 -0.00017 -0.00050 -0.00068 1.79234 A8 1.79174 -0.00015 0.00001 -0.00136 -0.00136 1.79039 A9 1.87412 -0.00006 0.00074 -0.00161 -0.00087 1.87325 A10 1.90511 -0.00003 0.00035 -0.00047 -0.00012 1.90500 A11 1.93142 0.00007 0.00019 0.00005 0.00023 1.93165 A12 1.91760 0.00024 0.00147 -0.00113 0.00034 1.91794 A13 1.90937 -0.00039 -0.00451 0.00410 -0.00041 1.90895 A14 1.92555 0.00017 0.00176 -0.00097 0.00078 1.92633 A15 1.94311 -0.00030 -0.00395 0.00352 -0.00041 1.94269 A16 1.97147 0.00020 -0.00111 0.00085 -0.00025 1.97122 A17 1.85412 0.00004 0.00054 -0.00030 0.00023 1.85436 A18 1.91930 0.00006 -0.00078 0.00070 -0.00005 1.91925 A19 1.90003 0.00005 0.00408 -0.00384 0.00023 1.90027 A20 1.87211 -0.00006 0.00170 -0.00140 0.00030 1.87241 A21 1.94638 0.00062 0.00129 -0.00085 0.00044 1.94682 A22 1.89144 0.00000 0.00150 -0.00075 0.00075 1.89219 A23 1.87816 -0.00038 0.00071 -0.00155 -0.00084 1.87732 A24 1.89556 -0.00022 -0.00409 0.00403 -0.00006 1.89550 A25 1.94552 -0.00014 -0.00131 0.00108 -0.00022 1.94529 A26 1.90579 0.00011 0.00207 -0.00212 -0.00005 1.90574 A27 2.14925 0.00017 0.00187 -0.00168 0.00019 2.14944 A28 2.10539 -0.00025 -0.00201 0.00171 -0.00029 2.10510 A29 2.02854 0.00008 0.00011 -0.00002 0.00009 2.02863 A30 1.92589 -0.00019 -0.00639 0.00614 -0.00025 1.92563 A31 1.93127 -0.00006 0.00013 -0.00022 -0.00009 1.93118 A32 1.91971 0.00004 0.00152 -0.00141 0.00011 1.91982 A33 1.89953 0.00010 0.00162 -0.00158 0.00004 1.89957 A34 1.89609 0.00008 0.00166 -0.00163 0.00003 1.89612 A35 1.89057 0.00004 0.00164 -0.00146 0.00018 1.89074 A36 1.98128 0.00014 0.00000 0.00041 0.00042 1.98170 A37 2.10853 0.00001 0.00200 -0.00219 -0.00018 2.10835 A38 2.19293 -0.00016 -0.00186 0.00166 -0.00019 2.19274 A39 2.08319 0.00002 -0.00025 0.00034 0.00009 2.08328 A40 2.04113 0.00006 0.00013 -0.00008 0.00005 2.04118 A41 2.15887 -0.00008 0.00012 -0.00026 -0.00014 2.15872 A42 2.13467 -0.00001 -0.00054 0.00052 -0.00002 2.13465 A43 2.05588 -0.00013 -0.00481 0.00477 -0.00004 2.05584 A44 2.09260 0.00015 0.00536 -0.00530 0.00006 2.09267 A45 2.00032 -0.00005 -0.00109 0.00108 -0.00001 2.00031 A46 2.07747 -0.00022 -0.00295 0.00249 -0.00047 2.07700 A47 2.20539 0.00027 0.00404 -0.00356 0.00048 2.20586 A48 2.04870 0.00004 0.00105 -0.00100 0.00005 2.04875 A49 2.11062 0.00000 0.00072 -0.00074 -0.00002 2.11060 A50 2.12387 -0.00004 -0.00177 0.00174 -0.00003 2.12384 A51 2.06674 0.00005 0.00169 -0.00166 0.00003 2.06677 A52 2.12135 0.00001 0.00141 -0.00147 -0.00006 2.12129 A53 2.09510 -0.00005 -0.00310 0.00313 0.00003 2.09513 A54 1.92686 0.00040 0.00138 -0.00035 0.00104 1.92790 A55 2.14415 -0.00013 -0.00037 0.00020 -0.00017 2.14398 A56 2.21213 -0.00027 -0.00098 0.00011 -0.00086 2.21126 A57 1.92302 -0.00000 0.00080 -0.00071 0.00009 1.92310 A58 2.10654 0.00001 0.00137 -0.00154 -0.00017 2.10637 A59 2.25362 -0.00001 -0.00217 0.00225 0.00008 2.25369 A60 2.06929 -0.00001 0.00089 -0.00095 -0.00007 2.06922 A61 2.08504 0.00008 0.00154 -0.00146 0.00008 2.08512 A62 2.12886 -0.00007 -0.00243 0.00241 -0.00001 2.12885 A63 2.12459 0.00029 0.00280 -0.00218 0.00062 2.12521 A64 2.08597 -0.00021 -0.00297 0.00259 -0.00038 2.08559 A65 2.07262 -0.00008 0.00016 -0.00040 -0.00024 2.07238 A66 2.00239 0.00010 0.00061 0.00068 0.00130 2.00369 A67 2.12273 0.00000 0.00035 -0.00084 -0.00049 2.12224 A68 2.15806 -0.00011 -0.00098 0.00016 -0.00081 2.15725 A69 2.10962 0.00007 0.00008 0.00008 0.00015 2.10977 A70 2.10112 -0.00007 -0.00139 0.00128 -0.00011 2.10101 A71 2.07242 0.00000 0.00131 -0.00135 -0.00004 2.07237 A72 2.11023 -0.00004 -0.00169 0.00170 0.00001 2.11024 A73 2.07396 -0.00011 -0.00361 0.00339 -0.00023 2.07374 A74 2.09899 0.00015 0.00530 -0.00508 0.00022 2.09921 A75 2.09094 0.00013 0.00159 -0.00137 0.00022 2.09116 A76 2.09884 0.00006 0.00223 -0.00204 0.00019 2.09903 A77 2.09340 -0.00020 -0.00382 0.00341 -0.00040 2.09299 A78 2.09030 0.00021 0.00308 -0.00271 0.00037 2.09067 A79 2.09996 -0.00002 0.00069 -0.00070 -0.00001 2.09995 A80 2.09293 -0.00019 -0.00376 0.00340 -0.00036 2.09257 A81 2.09265 -0.00029 -0.00322 0.00271 -0.00051 2.09214 A82 2.09443 0.00012 0.00077 -0.00053 0.00024 2.09467 A83 2.09610 0.00018 0.00245 -0.00218 0.00027 2.09637 A84 3.14136 -0.00002 -0.00070 0.00044 -0.00027 3.14109 A85 3.14139 -0.00002 -0.00037 0.00011 -0.00026 3.14113 D1 0.00695 -0.00001 -0.00067 0.00043 -0.00024 0.00671 D2 3.11837 0.00003 0.00500 -0.00357 0.00142 3.11979 D3 -0.00497 0.00002 0.00082 -0.00080 0.00001 -0.00496 D4 3.13105 0.00000 0.00063 -0.00080 -0.00017 3.13088 D5 -2.79015 -0.00020 0.01006 -0.01004 0.00002 -2.79014 D6 -0.71215 0.00004 0.01243 -0.01256 -0.00013 -0.71229 D7 1.41017 0.00027 0.01497 -0.01405 0.00091 1.41108 D8 3.10826 -0.00007 -0.00208 0.00189 -0.00019 3.10807 D9 0.00199 -0.00012 -0.00210 0.00155 -0.00054 0.00145 D10 -0.99351 -0.00004 -0.00904 0.01121 0.00217 -0.99134 D11 1.09208 0.00007 -0.01233 0.01518 0.00285 1.09493 D12 -3.13231 -0.00001 -0.00869 0.01143 0.00274 -3.12957 D13 2.10435 0.00002 -0.00912 0.01173 0.00261 2.10697 D14 -2.09324 0.00013 -0.01242 0.01571 0.00329 -2.08995 D15 -0.03444 0.00006 -0.00877 0.01195 0.00318 -0.03126 D16 -0.00717 0.00010 0.00201 -0.00162 0.00039 -0.00678 D17 -3.13882 0.00003 -0.00223 0.00215 -0.00008 -3.13890 D18 -3.10865 0.00002 0.00206 -0.00209 -0.00003 -3.10868 D19 0.04289 -0.00005 -0.00218 0.00168 -0.00050 0.04239 D20 -0.00683 -0.00001 0.00031 0.00009 0.00039 -0.00644 D21 -3.11653 -0.00006 -0.00575 0.00439 -0.00136 -3.11789 D22 0.00292 0.00002 0.00035 -0.00074 -0.00039 0.00253 D23 -3.13340 0.00001 0.00044 -0.00051 -0.00007 -3.13347 D24 0.00382 0.00010 0.00156 -0.00103 0.00053 0.00436 D25 3.14159 0.00002 -0.00067 0.00061 -0.00006 3.14153 D26 0.00881 -0.00004 -0.00097 0.00090 -0.00006 0.00875 D27 3.13998 0.00004 0.00348 -0.00305 0.00043 3.14041 D28 -0.00797 -0.00004 -0.00041 0.00011 -0.00031 -0.00827 D29 3.13754 0.00004 0.00186 -0.00156 0.00030 3.13785 D30 -0.91413 0.00002 0.00280 0.00038 0.00318 -0.91094 D31 1.25536 0.00003 -0.00210 0.00471 0.00260 1.25797 D32 -2.98014 0.00009 -0.00029 0.00328 0.00299 -2.97715 D33 -2.98409 -0.00004 0.00113 0.00250 0.00364 -2.98045 D34 -0.81460 -0.00003 -0.00376 0.00683 0.00306 -0.81154 D35 1.23308 0.00003 -0.00196 0.00540 0.00344 1.23652 D36 1.18280 -0.00015 0.00090 0.00181 0.00272 1.18552 D37 -2.93089 -0.00015 -0.00399 0.00613 0.00214 -2.92875 D38 -0.88321 -0.00008 -0.00219 0.00471 0.00252 -0.88069 D39 1.14902 0.00033 0.01017 0.00890 0.01907 1.16809 D40 -0.93413 0.00009 0.01016 0.00776 0.01791 -0.91622 D41 -3.03452 0.00018 0.01106 0.00709 0.01815 -3.01637 D42 -3.08340 0.00038 0.01213 0.00602 0.01815 -3.06525 D43 1.11663 0.00014 0.01211 0.00488 0.01699 1.13363 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-3.13934 -0.00002 0.00019 -0.00049 -0.00030 -3.13964 D81 -0.00015 -0.00004 -0.00029 -0.00053 -0.00082 -0.00097 D82 -3.14033 -0.00004 -0.00138 0.00073 -0.00064 -3.14097 D83 3.13244 0.00002 0.00048 -0.00076 -0.00028 3.13217 D84 -0.00773 0.00001 -0.00060 0.00050 -0.00010 -0.00783 D85 0.00236 -0.00003 -0.00083 0.00103 0.00020 0.00257 D86 -3.13305 -0.00001 -0.00064 0.00105 0.00040 -3.13265 D87 3.13823 -0.00001 -0.00096 0.00081 -0.00015 3.13808 D88 0.00281 0.00001 -0.00078 0.00083 0.00005 0.00286 D89 -3.03186 -0.00002 0.00455 -0.00589 -0.00134 -3.03320 D90 0.11007 -0.00001 0.00528 -0.00669 -0.00141 0.10866 D91 0.11568 -0.00003 0.00468 -0.00565 -0.00097 0.11471 D92 -3.02557 -0.00003 0.00541 -0.00645 -0.00104 -3.02661 D93 -3.14157 -0.00000 -0.00004 -0.00018 -0.00022 3.14140 D94 0.00091 0.00004 0.00082 -0.00006 0.00076 0.00167 D95 -0.00078 0.00003 0.00068 -0.00027 0.00040 -0.00038 D96 -3.14148 0.00008 0.00154 -0.00016 0.00138 -3.14010 D97 3.14096 0.00001 -0.00024 0.00071 0.00047 3.14142 D98 -0.00154 -0.00003 -0.00111 0.00060 -0.00052 -0.00205 D99 -0.00203 0.00002 0.00083 -0.00053 0.00029 -0.00174 D100 3.13867 -0.00002 -0.00004 -0.00065 -0.00069 3.13797 D101 -3.13601 0.00000 0.00114 -0.00118 -0.00005 -3.13606 D102 0.01363 0.00001 0.00244 -0.00243 0.00001 0.01364 D103 0.00525 0.00000 0.00041 -0.00039 0.00002 0.00527 D104 -3.12829 0.00001 0.00171 -0.00164 0.00007 -3.12822 D105 3.13721 -0.00001 -0.00140 0.00139 -0.00001 3.13721 D106 -0.00238 -0.00000 -0.00155 0.00156 0.00000 -0.00238 D107 -0.00405 -0.00000 -0.00069 0.00062 -0.00007 -0.00413 D108 3.13954 -0.00000 -0.00085 0.00079 -0.00006 3.13948 D109 -0.00288 0.00000 0.00019 -0.00015 0.00003 -0.00284 D110 -3.14044 0.00000 0.00044 -0.00039 0.00005 -3.14039 D111 3.13079 -0.00000 -0.00110 0.00108 -0.00002 3.13077 D112 -0.00677 -0.00000 -0.00085 0.00085 -0.00000 -0.00677 D113 0.00051 0.00000 0.00037 -0.00030 0.00007 0.00058 D114 -3.13961 0.00000 0.00014 -0.00017 -0.00003 -3.13964 D115 3.14007 0.00000 0.00052 -0.00046 0.00006 3.14013 D116 -0.00005 -0.00000 0.00029 -0.00033 -0.00004 -0.00009 D117 -0.00076 -0.00000 -0.00052 0.00048 -0.00004 -0.00080 D118 -3.14078 -0.00000 -0.00032 0.00038 0.00006 -3.14072 D119 3.13681 -0.00000 -0.00076 0.00070 -0.00005 3.13676 D120 -0.00320 -0.00000 -0.00056 0.00060 0.00004 -0.00316 D121 0.00194 -0.00000 0.00024 -0.00026 -0.00001 0.00193 D122 -3.14123 -0.00000 0.00004 -0.00015 -0.00011 -3.14135 D123 -3.14112 0.00000 0.00047 -0.00038 0.00009 -3.14103 D124 -0.00111 0.00000 0.00027 -0.00028 -0.00001 -0.00112 Item Value Threshold Converged? Maximum Force 0.000664 0.000002 NO RMS Force 0.000157 0.000001 NO Maximum Displacement 0.117311 0.000006 NO RMS Displacement 0.015337 0.000004 NO Predicted change in Energy=-3.197937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746993 -1.715928 2.570621 2 9 0 -3.560517 -1.114730 1.746930 3 9 0 -7.019379 -1.102926 -1.403766 4 8 0 -0.873412 0.260676 -1.279820 5 7 0 -2.114751 2.041872 0.699416 6 7 0 1.547578 -1.022356 0.236914 7 7 0 -1.814050 2.734804 -0.420922 8 7 0 -3.482778 3.752465 0.704968 9 7 0 8.648087 0.970457 -1.650668 10 6 0 -1.556606 -0.218677 -0.149213 11 6 0 -0.887950 -1.569578 0.260368 12 6 0 -1.417675 0.807356 1.000583 13 6 0 -3.037649 -0.461047 -0.473158 14 6 0 -0.803536 -2.531484 -0.928045 15 6 0 0.475595 -1.387715 0.872415 16 6 0 -3.965849 -0.892877 0.475674 17 6 0 -3.525329 -0.259139 -1.766869 18 6 0 2.648865 -0.973053 1.062766 19 6 0 -5.304127 -1.115638 0.195436 20 6 0 -4.860174 -0.469007 -2.099716 21 6 0 -3.111889 2.659031 1.352854 22 6 0 2.399976 -1.316716 2.369259 23 6 0 -5.728805 -0.894384 -1.106427 24 6 0 3.944443 -0.565769 0.499706 25 6 0 -2.663888 3.748653 -0.372776 26 6 0 5.127043 -0.617899 1.253813 27 6 0 4.009257 -0.111247 -0.826143 28 6 0 6.336920 -0.223472 0.706890 29 6 0 5.214132 0.284815 -1.384817 30 6 0 6.387602 0.231965 -0.619313 31 6 0 7.633475 0.638867 -1.188150 32 1 0 -1.532347 -2.010000 1.027224 33 1 0 -0.357536 1.034414 1.139108 34 1 0 -1.825586 0.418520 1.933294 35 1 0 -0.147684 -2.124628 -1.699185 36 1 0 -1.793690 -2.699066 -1.359314 37 1 0 -0.403215 -3.494834 -0.601534 38 1 0 -1.054753 1.218848 -1.342340 39 1 0 -2.823411 0.065084 -2.526765 40 1 0 -5.986730 -1.449384 0.967770 41 1 0 -5.225180 -0.308991 -3.107966 42 1 0 -3.521741 2.288330 2.281998 43 1 0 3.081671 -1.351098 3.207098 44 1 0 -2.684250 4.507893 -1.142537 45 1 0 5.109601 -0.976683 2.277493 46 1 0 3.096861 -0.072349 -1.410409 47 1 0 7.245037 -0.268939 1.298417 48 1 0 5.252944 0.636380 -2.410385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426573 0.000000 3 F 8.745745 4.678755 0.000000 4 O 4.621533 4.274750 6.296641 0.000000 5 N 5.080556 3.626522 6.194232 2.937849 0.000000 6 N 2.562843 5.327412 8.723020 3.131748 4.797506 7 N 5.942834 4.750646 6.541377 2.782771 1.351196 8 N 7.160652 4.978083 6.366250 4.789651 2.190355 9 N 9.352177 12.842963 15.805992 9.555117 11.068401 10 C 3.865983 2.900677 5.674301 1.405277 2.478261 11 C 2.834030 3.091823 6.370363 2.392116 3.839320 12 C 3.676652 2.973756 6.388206 2.407346 1.449361 13 C 5.016256 2.372652 4.139108 2.419816 2.913979 14 C 3.912791 4.094341 6.395608 2.815100 5.028270 15 C 1.750795 4.138780 7.838160 3.028057 4.301382 16 C 5.222747 1.352628 3.591722 3.738397 3.476978 17 C 6.260095 3.616636 3.612785 2.745922 3.656083 18 C 2.538229 6.248567 9.978758 4.406386 5.649234 19 C 6.528239 2.333947 2.345144 4.868456 4.516192 20 C 7.403187 4.111295 2.355498 4.135086 4.655857 21 C 5.959378 3.820711 6.084386 4.206407 1.342442 22 C 1.712388 5.996297 10.149172 5.149662 5.869519 23 C 7.492101 3.590497 1.340703 4.993903 4.994402 24 C 3.979352 7.627671 11.140788 5.202062 6.599509 25 C 7.082326 5.380482 6.600838 4.024240 2.089078 26 C 4.703668 8.715717 12.443214 6.572416 7.734683 27 C 4.975477 8.057863 11.088187 4.917785 6.668338 28 C 6.078503 9.991761 13.550610 7.494685 8.750005 29 C 6.293155 9.421308 12.311986 6.088498 7.819451 30 C 6.766568 10.313960 13.496091 7.291051 8.792316 31 C 8.191279 11.704497 14.757590 8.515782 10.027923 32 H 2.768383 2.330871 6.069598 3.303425 4.106619 33 H 3.291443 3.904786 7.444097 2.591527 2.072705 34 H 3.402972 2.322837 6.358164 3.354944 2.059453 35 H 4.381635 4.954092 6.953513 2.528285 5.194455 36 H 4.781842 3.909034 5.464198 3.100534 5.178605 37 H 3.814452 4.598776 7.080850 3.845129 5.939440 38 H 5.212529 4.611727 6.400873 0.977183 2.443303 39 H 6.473262 4.494413 4.497947 2.322848 3.849432 40 H 6.926990 2.570134 2.609709 5.841403 5.220450 41 H 8.360184 5.195222 2.598803 4.754422 5.449540 42 H 5.859990 3.445087 6.108924 4.879710 2.131884 43 H 2.447228 6.804897 11.106434 6.194589 6.693543 44 H 8.018536 6.382065 7.095272 4.619181 3.130236 45 H 4.434496 8.687434 12.675952 7.069793 7.987068 46 H 4.906305 7.441507 10.168601 3.986355 6.006846 47 H 6.777674 10.847882 14.542040 8.534460 9.659415 48 H 7.116697 9.900846 12.435771 6.241119 8.119680 6 7 8 9 10 6 N 0.000000 7 N 5.084244 0.000000 8 N 6.951437 2.255641 0.000000 9 N 7.612588 10.680894 12.666747 0.000000 10 C 3.229698 2.977104 4.495523 10.382878 0.000000 11 C 2.496357 4.455279 5.937587 10.051857 1.561983 12 C 3.567038 2.427518 3.609114 10.410345 1.547280 13 C 4.673711 3.422483 4.397704 11.831828 1.535309 14 C 3.026934 5.386288 7.023751 10.105392 2.553972 15 C 1.298651 4.889821 6.489854 8.872234 2.557385 16 C 5.520113 4.312098 4.676017 12.926899 2.578659 17 C 5.507452 3.701857 4.712192 12.235908 2.548395 18 C 1.377424 5.988918 7.749554 6.865174 4.441167 19 C 6.852466 5.233206 5.222582 14.227585 3.868752 20 C 6.842902 4.728808 5.252076 13.592160 3.844566 21 C 6.042232 2.199184 1.323976 12.254365 3.599488 22 C 2.315195 6.477495 7.941867 7.773664 4.816943 23 C 7.400452 5.382028 5.469825 14.507544 4.333599 24 C 2.454077 6.700864 8.593771 5.395216 5.550055 25 C 6.393019 1.323795 1.353561 11.718027 4.125016 26 C 3.743026 7.888227 9.671108 4.832870 6.840982 27 C 2.831974 6.494237 8.567564 4.834115 5.607906 28 C 4.878206 8.744236 10.594080 3.510703 7.939816 29 C 4.216910 7.505124 9.593125 3.511812 6.900951 30 C 5.072700 8.577334 10.562767 2.592075 7.970854 31 C 6.467504 9.707590 11.698267 1.163319 9.288291 32 H 3.329560 4.968867 6.092128 10.940542 2.143229 33 H 2.945118 2.728818 4.164542 9.428053 2.160504 34 H 4.041295 3.302671 3.920492 11.083648 2.194358 35 H 2.799535 5.293846 7.172379 9.324564 2.831982 36 H 4.064895 5.514339 6.981155 11.071630 2.769997 37 H 3.259100 6.389950 7.982105 10.147195 3.502587 38 H 3.780101 1.929680 4.062757 9.710914 1.934395 39 H 5.284504 3.546941 4.947286 11.540472 2.708887 40 H 7.581708 6.070185 5.779106 15.062858 4.731627 41 H 7.587316 5.302896 5.836939 14.008150 4.713896 42 H 6.390697 3.228207 2.152261 12.857191 4.007197 43 H 3.359093 7.336566 8.683259 7.744191 5.836164 44 H 7.098937 2.102813 2.149789 11.882487 4.959711 45 H 4.105369 8.306233 9.933108 5.634064 7.134549 46 H 2.452848 5.742494 7.899093 5.653431 4.823565 47 H 5.844268 9.697714 11.472135 3.493100 8.920038 48 H 4.846580 7.635690 9.784082 3.495107 7.225925 11 12 13 14 15 11 C 0.000000 12 C 2.545259 0.000000 13 C 2.527470 2.530825 0.000000 14 C 1.531246 3.904437 3.079755 0.000000 15 C 1.505634 2.901592 3.874554 2.487175 0.000000 16 C 3.158756 3.107976 1.395820 3.828274 4.486501 17 C 3.575291 3.638462 1.397243 3.643533 4.924114 18 C 3.675425 4.439648 5.912500 4.279148 2.220649 19 C 4.439921 4.410293 2.452026 4.849964 5.825592 20 C 4.749717 4.805388 2.442816 4.699248 6.176408 21 C 4.901077 2.534395 3.615898 6.121473 5.429274 22 C 3.914310 4.578146 6.195101 4.755036 2.439022 23 C 5.075223 5.091292 2.798415 5.193283 6.530985 24 C 4.941350 5.557757 7.050323 5.333462 3.584329 25 C 5.642553 3.477123 4.227452 6.573382 6.147286 26 C 6.170314 6.702896 8.346810 6.602581 4.730122 27 C 5.223971 5.799340 7.064407 5.388033 4.123255 28 C 7.362753 7.828320 9.451534 7.680237 5.978125 29 C 6.586412 7.067110 8.335427 6.659768 5.508737 30 C 7.546725 7.992339 9.451825 7.710022 6.308759 31 C 8.921329 9.313552 10.751461 9.016758 7.719339 32 H 1.094207 2.819815 2.629892 2.150858 2.107852 33 H 2.798982 1.092995 3.466816 4.145801 2.575256 34 H 2.762313 1.089741 2.834386 4.234899 3.111814 35 H 2.167008 4.183080 3.552822 1.091022 2.746752 36 H 2.172436 4.243289 2.709508 1.092924 3.442370 37 H 2.164360 4.701569 4.020024 1.093120 2.717496 38 H 3.220530 2.406309 2.740329 3.781499 3.747169 39 H 3.766462 3.869011 2.130731 3.657590 4.954643 40 H 5.149021 5.096098 3.427850 5.624105 6.463323 41 H 5.634387 5.711699 3.427919 5.407630 7.036044 42 H 5.089921 2.874440 3.922283 6.397158 5.610609 43 H 4.948620 5.456349 7.196009 5.795477 3.499102 44 H 6.490800 4.459949 5.026264 7.289439 6.985903 45 H 6.355386 6.886118 8.614502 6.903482 4.859753 46 H 4.572954 5.193053 6.217857 4.636066 3.716518 47 H 8.301488 8.734397 10.435949 8.651923 6.874481 48 H 7.050514 7.494071 8.584354 6.993829 6.139772 16 17 18 19 20 16 C 0.000000 17 C 2.371641 0.000000 18 C 6.641201 6.829142 0.000000 19 C 1.385333 2.783588 8.001418 0.000000 20 C 2.759007 1.391633 8.163395 2.425480 0.000000 21 C 3.756959 4.291774 6.816339 4.515933 4.976079 22 C 6.655001 7.303100 1.373672 8.007444 8.567388 23 C 2.368768 2.386425 8.654302 1.387138 1.386394 24 C 7.917089 7.812098 1.470184 9.269897 9.180830 25 C 4.894769 4.329892 7.251251 5.563727 5.059116 26 C 9.130268 9.171520 2.510777 10.496534 10.536263 27 C 8.118373 7.594526 2.482207 9.422927 8.967541 28 C 10.327081 10.167827 3.780247 11.686382 11.546092 29 C 9.440362 8.764704 3.762113 10.728106 10.127733 30 C 10.471782 9.991210 4.273127 11.797305 11.366416 31 C 11.817735 11.209827 5.701863 13.129134 12.575754 32 H 2.733880 3.852849 4.308023 3.964603 4.819424 33 H 4.144214 4.489197 3.615827 5.475583 5.746651 34 H 2.902609 4.127899 4.766027 4.180196 5.124607 35 H 4.563508 3.859159 4.095753 5.585388 5.010894 36 H 3.368645 3.019589 5.346204 4.153030 3.863247 37 H 4.541247 4.644925 4.294702 5.505877 5.591481 38 H 4.029769 2.910054 4.930086 5.086430 4.231277 39 H 3.352237 1.084090 6.626331 3.867614 2.148494 40 H 2.153095 3.866967 8.649244 1.083435 3.411706 41 H 3.843087 2.165761 8.935132 3.401379 1.084160 42 H 3.685121 4.783611 7.085163 4.372373 5.347311 43 H 7.572197 8.341772 2.220000 8.913313 9.592354 44 H 5.781818 4.880758 7.959036 6.346498 5.515467 45 H 9.252965 9.562099 2.744229 10.620735 10.900188 46 H 7.356116 6.634406 2.669937 8.616484 7.996679 47 H 11.258338 11.198074 4.655760 12.625965 12.574716 48 H 9.780292 8.847267 4.629717 11.014156 10.178092 21 22 23 24 25 21 C 0.000000 22 C 6.871703 0.000000 23 C 5.052036 8.850754 0.000000 24 C 7.805064 2.538608 9.811186 0.000000 25 C 2.089445 7.669383 5.611572 7.940120 0.000000 26 C 8.867248 3.028112 11.112903 1.403545 9.078060 27 C 7.945640 3.775385 9.773521 1.403091 7.722385 28 C 9.899802 4.411142 12.219654 2.425703 9.897373 29 C 9.080440 4.957567 11.009809 2.426321 8.665195 30 C 10.001021 5.218346 12.178393 2.803142 9.713771 31 C 11.224999 6.623366 13.450206 4.231898 10.787552 32 H 4.939720 4.212466 4.838111 5.688525 6.033445 33 H 3.204922 3.826874 6.132961 4.634269 3.869385 34 H 2.647900 4.588735 5.118470 6.026379 4.136483 35 H 6.401941 4.867806 5.745761 4.900068 6.525800 36 H 6.148390 5.779272 4.336583 6.397897 6.580546 37 H 7.001900 4.629005 5.948039 5.356704 7.591513 38 H 3.683749 5.669233 5.134994 5.618714 3.151076 39 H 4.675812 7.291378 3.373315 7.440521 4.270104 40 H 5.029122 8.504035 2.162602 9.981386 6.313313 41 H 5.759694 9.442379 2.145339 9.857141 5.523220 42 H 1.081066 6.933305 5.146088 8.189406 3.149012 43 H 7.607860 1.080677 9.820365 2.948066 8.475518 44 H 3.134987 8.491651 6.201227 8.507560 1.081384 45 H 9.036939 2.732418 11.354678 2.164941 9.475223 46 H 7.324250 4.039801 8.869077 2.147184 6.990205 47 H 10.762988 5.071406 13.209657 3.408807 10.822233 48 H 9.392738 5.899069 11.164334 3.409687 8.747247 26 27 28 29 30 26 C 0.000000 27 C 2.415028 0.000000 28 C 1.385099 2.789408 0.000000 29 C 2.790134 1.385896 2.427807 0.000000 30 C 2.412442 2.411866 1.403141 1.402078 0.000000 31 C 3.718177 3.718692 2.452725 2.453008 1.428756 32 H 6.807112 6.144071 8.075869 7.523238 8.394230 33 H 5.729216 4.923783 6.825308 6.162434 7.016614 34 H 7.062218 6.476152 8.279054 7.783661 8.602736 35 H 6.230023 4.700646 7.173122 5.886707 7.030621 36 H 7.684806 6.376149 8.746690 7.616678 8.721932 37 H 6.504062 5.564982 7.605471 6.815708 7.746260 38 H 6.951852 5.261160 7.804899 6.338229 7.542238 39 H 8.830003 7.043334 9.718613 8.121233 9.407921 40 H 11.148504 10.243461 12.387221 11.575899 12.588481 41 H 11.237841 9.514234 12.175492 10.597221 11.888766 42 H 9.181765 8.493200 10.294820 9.683754 10.528121 43 H 2.921721 4.320264 4.256669 5.320648 5.298745 44 H 9.645338 8.138771 10.353149 8.959773 10.042700 45 H 1.084874 3.404745 2.130829 3.874896 3.389041 46 H 3.393722 1.084134 3.873471 2.147338 3.398150 47 H 2.147012 3.874131 1.084734 3.410420 2.159580 48 H 3.874973 2.148378 3.410536 1.084847 2.158458 31 32 33 34 35 31 C 0.000000 32 H 9.794727 0.000000 33 H 8.332397 3.265142 0.000000 34 H 9.963223 2.608574 1.779109 0.000000 35 H 8.273119 3.060023 4.251999 4.741082 0.000000 36 H 10.002127 2.497734 4.716304 4.534493 1.776184 37 H 9.056488 2.476394 4.852423 4.874713 1.774148 38 H 8.708929 4.033409 2.584127 3.458972 3.482663 39 H 10.557820 4.313196 4.523136 4.583960 3.555171 40 H 13.946998 4.489916 6.155195 4.662232 6.454693 41 H 13.035687 5.799159 6.598207 6.123790 5.573344 42 H 11.798368 4.899775 3.590361 2.548476 6.834346 43 H 6.633030 5.145402 4.668554 5.369851 5.924415 44 H 11.019387 6.965463 4.762831 5.188546 7.122806 45 H 4.581552 6.837133 5.935488 7.082506 6.691098 46 H 4.597401 5.579078 4.433715 5.970912 3.849976 47 H 2.675446 8.952504 7.715130 9.118766 8.190332 48 H 2.675965 8.053612 6.650927 8.307864 6.107025 36 37 38 39 40 36 H 0.000000 37 H 1.772258 0.000000 38 H 3.987025 4.815817 0.000000 39 H 3.172348 4.715600 2.421195 0.000000 40 H 4.955664 6.149978 6.064690 4.950957 0.000000 41 H 4.532700 6.299456 4.779560 2.499245 4.300241 42 H 6.412444 7.175302 4.512832 5.343658 4.666248 43 H 6.814564 5.589786 6.664233 8.351811 9.341313 44 H 7.265009 8.339032 3.676003 4.655535 7.130843 45 H 7.990519 6.709770 7.478155 9.332676 11.183352 46 H 5.551553 4.961674 4.348301 6.026172 9.490184 47 H 9.729730 8.515396 8.835928 10.775771 13.288433 48 H 7.866703 7.234017 6.423942 8.097372 11.920261 41 42 43 44 45 41 H 0.000000 42 H 6.220892 0.000000 43 H 10.486648 7.596466 0.000000 44 H 5.789786 4.165968 9.300158 0.000000 45 H 11.672904 9.228239 2.262046 10.125279 0.000000 46 H 8.496709 7.938046 4.791326 7.380489 4.297623 47 H 13.225889 11.109932 4.706140 11.285704 2.453483 48 H 10.543787 10.086749 6.341973 8.921609 4.959710 46 47 48 46 H 0.000000 47 H 4.958201 0.000000 48 H 2.480110 4.306188 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2751292 0.0625205 0.0594886 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.8365640461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000777 -0.001385 -0.000142 Rot= 1.000000 -0.000013 0.000082 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2367 1749. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3392 2507. Error on total polarization charges = 0.00889 SCF Done: E(RAPF) = -1794.20609265 A.U. after 9 cycles NFock= 9 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 -0.000143485 0.000003089 -0.000066651 2 9 0.000151599 0.000126887 0.000109185 3 9 0.000178881 0.000039836 0.000065981 4 8 0.000037797 0.000459160 0.000056992 5 7 -0.000066803 -0.000257382 -0.000022951 6 7 -0.000065325 -0.000108725 0.000229481 7 7 -0.000005809 0.000062118 0.000250313 8 7 0.000322941 -0.000395307 -0.000160190 9 7 -0.000207652 -0.000066574 0.000091485 10 6 0.000087916 -0.000082988 0.000072499 11 6 0.000069135 -0.000069124 -0.000133609 12 6 -0.000271548 0.000163219 -0.000076792 13 6 0.000042657 -0.000066115 -0.000162041 14 6 -0.000017942 0.000031525 -0.000051188 15 6 0.000178660 -0.000081872 -0.000025232 16 6 -0.000014728 -0.000027463 -0.000050588 17 6 0.000040142 0.000001694 0.000067353 18 6 -0.000057533 0.000149707 -0.000049243 19 6 0.000071142 0.000032983 -0.000033413 20 6 0.000005223 -0.000045368 0.000091998 21 6 0.000118357 0.000226316 0.000152958 22 6 0.000112046 -0.000036972 0.000007713 23 6 -0.000245867 -0.000026700 -0.000150633 24 6 0.000119065 -0.000009639 -0.000026880 25 6 -0.000121293 0.000296252 -0.000271875 26 6 -0.000037438 0.000086767 -0.000193787 27 6 -0.000046187 -0.000033698 0.000034145 28 6 -0.000224079 -0.000014459 -0.000089493 29 6 0.000053783 -0.000080828 0.000285991 30 6 0.000013300 0.000011792 -0.000040055 31 6 0.000346770 0.000114254 -0.000135575 32 1 0.000045957 -0.000064792 0.000050658 33 1 0.000011934 -0.000083130 -0.000014799 34 1 -0.000150967 -0.000109058 0.000109984 35 1 -0.000038313 0.000052392 0.000110796 36 1 -0.000100633 0.000036050 -0.000028051 37 1 -0.000011903 -0.000025269 0.000016839 38 1 -0.000176603 -0.000170030 -0.000094153 39 1 0.000065060 -0.000013201 0.000036639 40 1 0.000003939 0.000000598 -0.000025433 41 1 -0.000018978 -0.000003796 0.000032362 42 1 -0.000057885 -0.000037002 0.000044309 43 1 0.000018829 -0.000009595 -0.000048226 44 1 -0.000009327 0.000051338 -0.000015520 45 1 -0.000026945 -0.000031351 0.000065551 46 1 -0.000078317 -0.000031341 0.000042355 47 1 0.000052315 0.000023637 -0.000050683 48 1 0.000048114 0.000012164 -0.000008526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459160 RMS 0.000120768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349461 RMS 0.000095275 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= -1.15D-05 DEPred=-3.20D-05 R= 3.58D-01 Trust test= 3.58D-01 RLast= 6.83D-02 DXMaxT set to 3.40D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00317 0.00368 0.00684 0.00711 0.00900 Eigenvalues --- 0.00942 0.01152 0.01245 0.01483 0.01671 Eigenvalues --- 0.01693 0.01694 0.01711 0.01783 0.01822 Eigenvalues --- 0.01969 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 0.02235 0.02260 Eigenvalues --- 0.02262 0.02273 0.02337 0.02398 0.02490 Eigenvalues --- 0.02538 0.02559 0.02904 0.03795 0.04789 Eigenvalues --- 0.04837 0.05105 0.05510 0.05601 0.05673 Eigenvalues --- 0.05837 0.06619 0.07421 0.09330 0.12807 Eigenvalues --- 0.14742 0.15935 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16097 0.16902 Eigenvalues --- 0.17175 0.18599 0.18984 0.21954 0.22335 Eigenvalues --- 0.22629 0.22952 0.23199 0.23577 0.23684 Eigenvalues --- 0.24024 0.24220 0.24741 0.24856 0.24893 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25130 Eigenvalues --- 0.26151 0.27208 0.27633 0.29147 0.29366 Eigenvalues --- 0.29679 0.31470 0.32143 0.33251 0.34310 Eigenvalues --- 0.34438 0.34444 0.34531 0.34792 0.35000 Eigenvalues --- 0.35338 0.35380 0.35402 0.35442 0.35487 Eigenvalues --- 0.35499 0.35598 0.35718 0.35834 0.35918 Eigenvalues --- 0.35938 0.39645 0.40999 0.41556 0.42287 Eigenvalues --- 0.42819 0.42956 0.44506 0.45059 0.45403 Eigenvalues --- 0.46343 0.46606 0.47124 0.47414 0.47516 Eigenvalues --- 0.47899 0.47995 0.48073 0.48805 0.51890 Eigenvalues --- 0.52758 0.53093 0.54922 0.56370 0.58704 Eigenvalues --- 0.61124 0.64719 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.33962602D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41110 0.39427 0.14825 0.05981 -0.01343 Iteration 1 RMS(Cart)= 0.01325355 RMS(Int)= 0.00003519 Iteration 2 RMS(Cart)= 0.00007359 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30852 -0.00006 0.00036 -0.00058 -0.00023 3.30830 R2 3.23594 0.00017 0.00005 0.00036 0.00041 3.23635 R3 2.55610 0.00013 0.00008 0.00012 0.00020 2.55630 R4 2.53356 -0.00019 -0.00016 -0.00009 -0.00024 2.53332 R5 2.65559 0.00006 0.00019 -0.00036 -0.00017 2.65542 R6 1.84661 -0.00013 -0.00006 0.00005 -0.00000 1.84660 R7 2.55339 0.00011 0.00049 -0.00060 -0.00011 2.55328 R8 2.73890 -0.00012 -0.00023 0.00034 0.00011 2.73900 R9 2.53685 -0.00009 -0.00014 0.00022 0.00008 2.53693 R10 2.45410 -0.00020 -0.00002 -0.00027 -0.00029 2.45380 R11 2.60295 -0.00013 0.00040 -0.00085 -0.00045 2.60251 R12 2.50161 -0.00001 -0.00017 0.00030 0.00013 2.50174 R13 2.50195 -0.00004 0.00036 -0.00070 -0.00035 2.50161 R14 2.55786 -0.00012 0.00030 -0.00073 -0.00043 2.55743 R15 2.19835 -0.00024 0.00006 -0.00024 -0.00018 2.19818 R16 2.95172 0.00013 0.00116 -0.00144 -0.00028 2.95144 R17 2.92394 -0.00010 0.00032 -0.00043 -0.00012 2.92382 R18 2.90131 -0.00027 0.00023 -0.00094 -0.00071 2.90061 R19 2.89364 -0.00011 0.00027 -0.00072 -0.00045 2.89319 R20 2.84524 0.00005 0.00026 -0.00033 -0.00007 2.84517 R21 2.06775 0.00004 -0.00029 0.00062 0.00033 2.06808 R22 2.06546 -0.00001 -0.00008 0.00010 0.00002 2.06548 R23 2.05931 0.00019 -0.00004 0.00034 0.00030 2.05961 R24 2.63772 -0.00017 -0.00008 -0.00012 -0.00020 2.63752 R25 2.64041 -0.00018 0.00031 -0.00076 -0.00044 2.63996 R26 2.06173 -0.00008 -0.00003 -0.00013 -0.00016 2.06158 R27 2.06533 0.00010 -0.00004 0.00025 0.00021 2.06554 R28 2.06570 0.00002 -0.00006 0.00015 0.00009 2.06578 R29 2.61790 -0.00003 -0.00012 0.00014 0.00002 2.61792 R30 2.62981 0.00003 -0.00010 0.00018 0.00008 2.62988 R31 2.04863 0.00001 -0.00003 0.00009 0.00006 2.04869 R32 2.59586 -0.00002 -0.00018 0.00026 0.00008 2.59595 R33 2.77824 0.00001 0.00016 -0.00023 -0.00007 2.77817 R34 2.62131 0.00003 0.00018 -0.00022 -0.00004 2.62127 R35 2.04740 -0.00002 0.00007 -0.00015 -0.00008 2.04732 R36 2.61990 -0.00003 0.00016 -0.00027 -0.00012 2.61979 R37 2.04876 -0.00002 0.00010 -0.00021 -0.00010 2.04866 R38 2.04292 0.00007 0.00004 0.00007 0.00011 2.04303 R39 2.04218 -0.00002 0.00012 -0.00024 -0.00012 2.04206 R40 2.65232 -0.00015 0.00012 -0.00045 -0.00033 2.65199 R41 2.65146 -0.00016 0.00055 -0.00112 -0.00057 2.65089 R42 2.04352 0.00005 0.00013 -0.00012 0.00001 2.04353 R43 2.61746 -0.00001 -0.00015 0.00022 0.00007 2.61752 R44 2.05011 0.00007 -0.00002 0.00020 0.00017 2.05029 R45 2.61896 0.00006 -0.00025 0.00048 0.00023 2.61919 R46 2.04872 0.00004 -0.00014 0.00031 0.00017 2.04889 R47 2.65155 -0.00012 0.00034 -0.00074 -0.00040 2.65115 R48 2.04985 0.00002 0.00004 -0.00002 0.00001 2.04987 R49 2.64954 -0.00012 0.00018 -0.00047 -0.00029 2.64925 R50 2.05006 0.00001 0.00009 -0.00011 -0.00002 2.05004 R51 2.69996 0.00015 -0.00026 0.00068 0.00043 2.70038 A1 1.56267 -0.00002 0.00027 -0.00049 -0.00023 1.56244 A2 1.87101 -0.00006 0.00063 -0.00071 -0.00008 1.87094 A3 2.09678 -0.00021 -0.00017 0.00032 0.00016 2.09694 A4 1.91042 -0.00007 0.00004 -0.00050 -0.00046 1.90996 A5 2.27533 0.00028 0.00014 0.00023 0.00037 2.27571 A6 1.95697 0.00016 0.00028 -0.00007 0.00021 1.95718 A7 1.79234 0.00021 0.00105 -0.00086 0.00019 1.79253 A8 1.79039 0.00035 0.00161 -0.00166 -0.00006 1.79033 A9 1.87325 0.00007 0.00093 -0.00100 -0.00007 1.87318 A10 1.90500 -0.00009 0.00042 -0.00037 0.00005 1.90504 A11 1.93165 0.00003 -0.00041 0.00035 -0.00005 1.93160 A12 1.91794 0.00021 -0.00005 0.00123 0.00118 1.91912 A13 1.90895 -0.00015 -0.00032 -0.00070 -0.00103 1.90792 A14 1.92633 -0.00006 -0.00053 0.00047 -0.00006 1.92627 A15 1.94269 -0.00027 0.00015 -0.00149 -0.00134 1.94136 A16 1.97122 0.00013 0.00066 -0.00036 0.00030 1.97152 A17 1.85436 0.00009 -0.00032 0.00095 0.00064 1.85500 A18 1.91925 0.00010 0.00017 -0.00008 0.00008 1.91933 A19 1.90027 0.00002 -0.00044 0.00047 0.00003 1.90029 A20 1.87241 -0.00006 -0.00030 0.00067 0.00037 1.87279 A21 1.94682 -0.00007 0.00006 0.00034 0.00040 1.94722 A22 1.89219 -0.00005 -0.00058 0.00058 0.00001 1.89220 A23 1.87732 0.00016 0.00039 -0.00012 0.00026 1.87758 A24 1.89550 -0.00003 0.00007 -0.00077 -0.00070 1.89480 A25 1.94529 -0.00002 0.00001 -0.00021 -0.00020 1.94510 A26 1.90574 0.00002 0.00002 0.00022 0.00024 1.90598 A27 2.14944 -0.00030 -0.00011 -0.00031 -0.00042 2.14902 A28 2.10510 0.00018 0.00016 -0.00003 0.00013 2.10523 A29 2.02863 0.00013 -0.00005 0.00033 0.00028 2.02891 A30 1.92563 -0.00014 0.00010 -0.00096 -0.00086 1.92477 A31 1.93118 -0.00004 0.00003 -0.00024 -0.00022 1.93096 A32 1.91982 0.00003 -0.00007 0.00034 0.00027 1.92009 A33 1.89957 0.00007 0.00000 0.00016 0.00016 1.89974 A34 1.89612 0.00006 0.00006 0.00026 0.00033 1.89645 A35 1.89074 0.00003 -0.00013 0.00047 0.00034 1.89109 A36 1.98170 -0.00003 -0.00043 0.00059 0.00016 1.98186 A37 2.10835 0.00014 0.00025 0.00002 0.00027 2.10862 A38 2.19274 -0.00011 0.00014 -0.00052 -0.00037 2.19237 A39 2.08328 -0.00017 -0.00010 -0.00019 -0.00029 2.08299 A40 2.04118 0.00021 -0.00001 0.00047 0.00046 2.04164 A41 2.15872 -0.00003 0.00011 -0.00028 -0.00017 2.15855 A42 2.13465 -0.00007 0.00000 -0.00020 -0.00020 2.13446 A43 2.05584 -0.00004 -0.00008 -0.00027 -0.00034 2.05549 A44 2.09267 0.00011 0.00007 0.00046 0.00054 2.09320 A45 2.00031 -0.00005 -0.00002 -0.00013 -0.00015 2.00015 A46 2.07700 -0.00009 0.00045 -0.00101 -0.00056 2.07644 A47 2.20586 0.00014 -0.00043 0.00115 0.00072 2.20658 A48 2.04875 0.00000 -0.00003 0.00012 0.00009 2.04884 A49 2.11060 0.00001 0.00002 0.00002 0.00005 2.11064 A50 2.12384 -0.00002 0.00001 -0.00015 -0.00014 2.12370 A51 2.06677 0.00003 -0.00002 0.00018 0.00016 2.06693 A52 2.12129 0.00001 0.00008 -0.00002 0.00006 2.12135 A53 2.09513 -0.00004 -0.00006 -0.00017 -0.00022 2.09491 A54 1.92790 -0.00015 -0.00102 0.00139 0.00038 1.92827 A55 2.14398 0.00009 0.00015 -0.00008 0.00007 2.14405 A56 2.21126 0.00006 0.00087 -0.00130 -0.00043 2.21084 A57 1.92310 -0.00005 -0.00009 0.00011 0.00002 1.92312 A58 2.10637 0.00007 0.00020 -0.00009 0.00011 2.10648 A59 2.25369 -0.00001 -0.00011 -0.00002 -0.00013 2.25356 A60 2.06922 0.00000 0.00006 -0.00009 -0.00002 2.06920 A61 2.08512 0.00005 -0.00006 0.00025 0.00020 2.08531 A62 2.12885 -0.00005 -0.00001 -0.00017 -0.00017 2.12867 A63 2.12521 0.00013 -0.00059 0.00131 0.00073 2.12594 A64 2.08559 -0.00010 0.00036 -0.00089 -0.00053 2.08506 A65 2.07238 -0.00003 0.00023 -0.00043 -0.00020 2.07218 A66 2.00369 -0.00034 -0.00167 0.00163 -0.00004 2.00365 A67 2.12224 0.00019 0.00069 -0.00049 0.00021 2.12244 A68 2.15725 0.00015 0.00098 -0.00115 -0.00017 2.15708 A69 2.10977 0.00002 -0.00014 0.00028 0.00013 2.10991 A70 2.10101 -0.00004 0.00008 -0.00031 -0.00022 2.10079 A71 2.07237 0.00002 0.00006 0.00003 0.00009 2.07246 A72 2.11024 -0.00004 -0.00003 -0.00012 -0.00015 2.11009 A73 2.07374 -0.00007 0.00018 -0.00067 -0.00049 2.07324 A74 2.09921 0.00011 -0.00015 0.00079 0.00064 2.09985 A75 2.09116 0.00009 -0.00018 0.00054 0.00037 2.09152 A76 2.09903 0.00003 -0.00016 0.00050 0.00034 2.09938 A77 2.09299 -0.00012 0.00033 -0.00104 -0.00071 2.09228 A78 2.09067 0.00012 -0.00031 0.00092 0.00061 2.09128 A79 2.09995 -0.00001 0.00001 0.00002 0.00004 2.09999 A80 2.09257 -0.00011 0.00029 -0.00094 -0.00065 2.09192 A81 2.09214 -0.00016 0.00043 -0.00120 -0.00076 2.09138 A82 2.09467 0.00006 -0.00021 0.00051 0.00030 2.09497 A83 2.09637 0.00010 -0.00022 0.00068 0.00046 2.09684 A84 3.14109 0.00000 0.00012 -0.00027 -0.00015 3.14094 A85 3.14113 0.00000 0.00010 -0.00021 -0.00011 3.14102 D1 0.00671 -0.00000 0.00007 -0.00047 -0.00040 0.00631 D2 3.11979 0.00002 -0.00137 0.00296 0.00158 3.12137 D3 -0.00496 0.00002 0.00030 0.00034 0.00064 -0.00431 D4 3.13088 0.00001 0.00030 -0.00001 0.00030 3.13118 D5 -2.79014 -0.00026 -0.00057 -0.00320 -0.00377 -2.79391 D6 -0.71229 -0.00002 0.00013 -0.00251 -0.00237 -0.71466 D7 1.41108 -0.00013 -0.00051 -0.00194 -0.00246 1.40863 D8 3.10807 -0.00002 -0.00026 -0.00033 -0.00058 3.10748 D9 0.00145 -0.00008 -0.00062 -0.00184 -0.00246 -0.00101 D10 -0.99134 0.00002 -0.00274 0.00342 0.00068 -0.99066 D11 1.09493 -0.00010 -0.00298 0.00305 0.00007 1.09500 D12 -3.12957 -0.00001 -0.00306 0.00355 0.00050 -3.12907 D13 2.10697 0.00008 -0.00230 0.00528 0.00298 2.10994 D14 -2.08995 -0.00004 -0.00254 0.00491 0.00237 -2.08758 D15 -0.03126 0.00005 -0.00261 0.00541 0.00280 -0.02846 D16 -0.00678 0.00009 0.00066 0.00188 0.00254 -0.00425 D17 -3.13890 0.00001 0.00056 -0.00013 0.00044 -3.13846 D18 -3.10868 0.00004 0.00026 0.00016 0.00042 -3.10826 D19 0.04239 -0.00004 0.00016 -0.00184 -0.00168 0.04071 D20 -0.00644 -0.00002 -0.00042 0.00045 0.00003 -0.00640 D21 -3.11789 -0.00004 0.00110 -0.00318 -0.00208 -3.11997 D22 0.00253 0.00003 0.00067 -0.00019 0.00049 0.00302 D23 -3.13347 0.00001 0.00009 -0.00012 -0.00003 -3.13350 D24 0.00436 0.00004 0.00039 0.00127 0.00167 0.00602 D25 3.14153 0.00002 0.00034 0.00004 0.00038 -3.14128 D26 0.00875 -0.00006 -0.00038 -0.00102 -0.00140 0.00735 D27 3.14041 0.00003 -0.00028 0.00109 0.00080 3.14121 D28 -0.00827 0.00001 -0.00002 -0.00019 -0.00021 -0.00849 D29 3.13785 0.00003 0.00004 0.00106 0.00110 3.13895 D30 -0.91094 -0.00006 -0.00771 -0.00131 -0.00902 -0.91996 D31 1.25797 -0.00004 -0.00686 -0.00286 -0.00972 1.24824 D32 -2.97715 0.00001 -0.00706 -0.00164 -0.00871 -2.98586 D33 -2.98045 -0.00011 -0.00873 -0.00096 -0.00969 -2.99014 D34 -0.81154 -0.00009 -0.00788 -0.00251 -0.01039 -0.82194 D35 1.23652 -0.00004 -0.00809 -0.00129 -0.00938 1.22715 D36 1.18552 -0.00007 -0.00783 -0.00187 -0.00970 1.17582 D37 -2.92875 -0.00005 -0.00699 -0.00342 -0.01041 -2.93916 D38 -0.88069 0.00000 -0.00719 -0.00220 -0.00939 -0.89008 D39 1.16809 -0.00028 -0.00963 0.00033 -0.00930 1.15880 D40 -0.91622 -0.00015 -0.00900 -0.00010 -0.00910 -0.92532 D41 -3.01637 -0.00014 -0.00908 0.00026 -0.00882 -3.02519 D42 -3.06525 -0.00012 -0.00828 -0.00038 -0.00867 -3.07392 D43 1.13363 0.00001 -0.00766 -0.00082 -0.00847 1.12515 D44 -0.96652 0.00001 -0.00774 -0.00046 -0.00819 -0.97472 D45 -0.95849 -0.00022 -0.00906 -0.00016 -0.00922 -0.96771 D46 -3.04280 -0.00009 -0.00843 -0.00060 -0.00903 -3.05183 D47 1.14023 -0.00008 -0.00851 -0.00023 -0.00874 1.13149 D48 -3.10075 0.00015 0.00676 -0.00085 0.00591 -3.09484 D49 0.04620 0.00013 0.00529 0.00177 0.00706 0.05326 D50 1.12214 0.00014 0.00606 0.00059 0.00666 1.12880 D51 -2.01410 0.00012 0.00459 0.00322 0.00781 -2.00629 D52 -0.98998 0.00001 0.00667 -0.00078 0.00589 -0.98409 D53 2.15696 -0.00000 0.00520 0.00185 0.00705 2.16401 D54 1.12488 0.00002 0.00165 -0.00071 0.00094 1.12581 D55 -0.97832 0.00006 0.00156 -0.00012 0.00144 -0.97688 D56 -3.06673 0.00003 0.00175 -0.00077 0.00098 -3.06576 D57 -1.07310 -0.00002 0.00055 0.00091 0.00147 -1.07163 D58 3.10690 0.00001 0.00046 0.00150 0.00197 3.10886 D59 1.01848 -0.00001 0.00065 0.00085 0.00150 1.01998 D60 -3.11991 -0.00001 0.00108 -0.00012 0.00096 -3.11895 D61 1.06008 0.00002 0.00099 0.00047 0.00146 1.06154 D62 -1.02833 -0.00000 0.00118 -0.00018 0.00099 -1.02734 D63 1.93699 0.00010 0.00141 -0.00129 0.00012 1.93711 D64 -1.23677 0.00012 -0.00023 0.00260 0.00237 -1.23439 D65 -2.16450 -0.00008 0.00223 -0.00358 -0.00135 -2.16585 D66 0.94492 -0.00005 0.00059 0.00031 0.00090 0.94583 D67 -0.10042 -0.00004 0.00162 -0.00268 -0.00106 -0.10148 D68 3.00901 -0.00002 -0.00002 0.00121 0.00119 3.01020 D69 -0.00063 0.00007 0.00060 0.00007 0.00067 0.00004 D70 -3.14100 -0.00001 -0.00057 0.00103 0.00047 -3.14053 D71 3.13583 0.00008 0.00200 -0.00245 -0.00044 3.13539 D72 -0.00454 0.00001 0.00084 -0.00149 -0.00064 -0.00518 D73 3.14068 -0.00001 0.00034 -0.00092 -0.00058 3.14011 D74 0.00737 0.00001 0.00033 -0.00067 -0.00033 0.00704 D75 0.00408 -0.00002 -0.00103 0.00153 0.00051 0.00459 D76 -3.12923 0.00000 -0.00104 0.00178 0.00075 -3.12848 D77 -3.13862 -0.00006 -0.00125 0.00136 0.00010 -3.13851 D78 0.00315 -0.00005 -0.00094 0.00097 0.00002 0.00318 D79 0.00178 0.00001 -0.00012 0.00042 0.00030 0.00208 D80 -3.13964 0.00002 0.00019 0.00003 0.00022 -3.13942 D81 -0.00097 0.00002 0.00049 -0.00054 -0.00004 -0.00102 D82 -3.14097 0.00001 0.00028 -0.00049 -0.00021 -3.14118 D83 3.13217 -0.00001 0.00050 -0.00080 -0.00029 3.13187 D84 -0.00783 -0.00002 0.00028 -0.00074 -0.00046 -0.00829 D85 0.00257 -0.00003 -0.00061 -0.00017 -0.00078 0.00179 D86 -3.13265 -0.00002 -0.00061 0.00022 -0.00039 -3.13305 D87 3.13808 -0.00001 0.00003 -0.00026 -0.00023 3.13785 D88 0.00286 0.00000 0.00003 0.00013 0.00016 0.00302 D89 -3.03320 -0.00001 0.00132 -0.00265 -0.00133 -3.03454 D90 0.10866 -0.00001 0.00141 -0.00267 -0.00126 0.10740 D91 0.11471 -0.00004 0.00066 -0.00257 -0.00191 0.11280 D92 -3.02661 -0.00004 0.00075 -0.00259 -0.00184 -3.02845 D93 3.14140 0.00001 0.00022 -0.00016 0.00007 3.14146 D94 0.00167 -0.00001 -0.00048 0.00069 0.00021 0.00188 D95 -0.00038 -0.00000 -0.00009 0.00024 0.00015 -0.00023 D96 -3.14010 -0.00002 -0.00079 0.00108 0.00029 -3.13981 D97 3.14142 -0.00002 -0.00041 0.00022 -0.00019 3.14124 D98 -0.00205 -0.00000 0.00030 -0.00063 -0.00033 -0.00238 D99 -0.00174 -0.00001 -0.00019 0.00017 -0.00002 -0.00176 D100 3.13797 0.00001 0.00051 -0.00068 -0.00017 3.13780 D101 -3.13606 0.00000 0.00008 0.00000 0.00008 -3.13597 D102 0.01364 0.00000 0.00003 0.00014 0.00017 0.01381 D103 0.00527 -0.00000 -0.00001 0.00002 0.00001 0.00528 D104 -3.12822 -0.00000 -0.00007 0.00016 0.00009 -3.12812 D105 3.13721 -0.00000 -0.00003 -0.00013 -0.00016 3.13705 D106 -0.00238 -0.00000 -0.00003 -0.00014 -0.00017 -0.00254 D107 -0.00413 -0.00000 0.00006 -0.00015 -0.00009 -0.00421 D108 3.13948 -0.00000 0.00006 -0.00016 -0.00010 3.13938 D109 -0.00284 0.00000 -0.00003 0.00011 0.00008 -0.00277 D110 -3.14039 0.00000 -0.00006 0.00011 0.00005 -3.14034 D111 3.13077 0.00000 0.00002 -0.00003 -0.00001 3.13077 D112 -0.00677 -0.00000 -0.00001 -0.00003 -0.00004 -0.00681 D113 0.00058 0.00000 -0.00006 0.00014 0.00008 0.00065 D114 -3.13964 0.00000 0.00004 -0.00005 -0.00001 -3.13965 D115 3.14013 0.00000 -0.00006 0.00015 0.00009 3.14022 D116 -0.00009 0.00000 0.00004 -0.00004 0.00000 -0.00009 D117 -0.00080 -0.00000 0.00003 -0.00012 -0.00009 -0.00089 D118 -3.14072 -0.00000 -0.00009 0.00003 -0.00006 -3.14078 D119 3.13676 0.00000 0.00006 -0.00011 -0.00005 3.13670 D120 -0.00316 -0.00000 -0.00006 0.00003 -0.00003 -0.00319 D121 0.00193 0.00000 0.00002 -0.00001 0.00001 0.00194 D122 -3.14135 0.00000 0.00013 -0.00015 -0.00001 -3.14136 D123 -3.14103 0.00000 -0.00009 0.00018 0.00009 -3.14094 D124 -0.00112 0.00000 0.00003 0.00004 0.00007 -0.00105 Item Value Threshold Converged? Maximum Force 0.000349 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.060932 0.000006 NO RMS Displacement 0.013268 0.000004 NO Predicted change in Energy=-1.167040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750807 -1.717975 2.576894 2 9 0 -3.573122 -1.109923 1.745791 3 9 0 -7.008843 -1.112475 -1.430551 4 8 0 -0.867830 0.266568 -1.262336 5 7 0 -2.115746 2.043528 0.709409 6 7 0 1.545782 -1.023720 0.241582 7 7 0 -1.798290 2.737685 -0.405463 8 7 0 -3.474806 3.761467 0.702841 9 7 0 8.637794 0.974242 -1.669740 10 6 0 -1.557341 -0.217833 -0.137846 11 6 0 -0.889623 -1.569374 0.270578 12 6 0 -1.428413 0.804831 1.016026 13 6 0 -3.035303 -0.462356 -0.472303 14 6 0 -0.809252 -2.529842 -0.918974 15 6 0 0.475580 -1.389607 0.879457 16 6 0 -3.969776 -0.892642 0.470902 17 6 0 -3.513153 -0.265577 -1.770214 18 6 0 2.648955 -0.974002 1.064495 19 6 0 -5.305640 -1.117975 0.181307 20 6 0 -4.845224 -0.478360 -2.112368 21 6 0 -3.116111 2.665663 1.353210 22 6 0 2.403466 -1.318574 2.371438 23 6 0 -5.720883 -0.901423 -1.124362 24 6 0 3.942523 -0.565977 0.497464 25 6 0 -2.644176 3.755284 -0.365582 26 6 0 5.127592 -0.615556 1.247533 27 6 0 4.002491 -0.113069 -0.828844 28 6 0 6.335186 -0.220179 0.696180 29 6 0 5.205243 0.283973 -1.391685 30 6 0 6.381427 0.233814 -0.630457 31 6 0 7.625127 0.641794 -1.203823 32 1 0 -1.533071 -2.009810 1.038472 33 1 0 -0.368920 1.026320 1.167943 34 1 0 -1.849700 0.415302 1.942668 35 1 0 -0.153635 -2.122751 -1.690070 36 1 0 -1.800590 -2.694178 -1.349056 37 1 0 -0.410579 -3.494634 -0.594556 38 1 0 -1.052759 1.224089 -1.324281 39 1 0 -2.805453 0.056687 -2.525612 40 1 0 -5.993622 -1.450185 0.949459 41 1 0 -5.202917 -0.322195 -3.123779 42 1 0 -3.538674 2.295582 2.276958 43 1 0 3.087342 -1.353183 3.207407 44 1 0 -2.652006 4.516206 -1.133917 45 1 0 5.113880 -0.973244 2.271749 46 1 0 3.087845 -0.076334 -1.409893 47 1 0 7.245493 -0.263638 1.284497 48 1 0 5.240519 0.634368 -2.417768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444865 0.000000 3 F 8.754337 4.679031 0.000000 4 O 4.614985 4.273425 6.296197 0.000000 5 N 5.084636 3.625229 6.203401 2.933029 0.000000 6 N 2.562744 5.336033 8.716967 3.122841 4.799339 7 N 5.936772 4.752053 6.559299 2.776042 1.351137 8 N 7.168833 4.982756 6.387182 4.782526 2.190526 9 N 9.353421 12.849749 15.786983 9.540632 11.065366 10 C 3.866237 2.899532 5.673654 1.405186 2.478591 11 C 2.834111 3.096533 6.367688 2.391858 3.840444 12 C 3.681013 2.966247 6.387723 2.407262 1.449417 13 C 5.020838 2.372453 4.138830 2.419385 2.919159 14 C 3.913311 4.093423 6.380091 2.818021 5.027352 15 C 1.750676 4.149788 7.837699 3.022408 4.304684 16 C 5.234528 1.352733 3.591626 3.737640 3.480720 17 C 6.260045 3.616463 3.612818 2.745697 3.665139 18 C 2.538466 6.260741 9.975845 4.395559 5.651013 19 C 6.540595 2.334372 2.344998 4.867774 4.522104 20 C 7.405497 4.111265 2.355467 4.134867 4.666090 21 C 5.972164 3.823353 6.097296 4.201369 1.342484 22 C 1.712605 6.012868 10.153284 5.139881 5.872763 23 C 7.499922 3.590839 1.340573 4.993532 5.003246 24 C 3.979721 7.638005 11.133208 5.189366 6.599777 25 C 7.081006 5.384336 6.624165 4.016306 2.089247 26 C 4.705186 8.728980 12.438333 6.559167 7.734743 27 C 4.974758 8.063025 11.072955 4.904291 6.667080 28 C 6.079947 10.003394 13.541871 7.480384 8.748873 29 C 6.292806 9.425836 12.293717 6.074476 7.817129 30 C 6.767603 10.322075 13.481542 7.276818 8.790463 31 C 8.192594 11.711939 14.740486 8.501444 10.025464 32 H 2.769117 2.339210 6.073332 3.304264 4.108204 33 H 3.281781 3.894144 7.444138 2.594685 2.072767 34 H 3.422828 2.309817 6.350548 3.355330 2.059813 35 H 4.380507 4.952157 6.934111 2.530193 5.192809 36 H 4.782853 3.902539 5.443742 3.105412 5.175178 37 H 3.816206 4.600625 7.064748 3.847292 5.939626 38 H 5.208431 4.607080 6.398887 0.977180 2.436662 39 H 6.467764 4.493904 4.498287 2.322562 3.858574 40 H 6.943168 2.570748 2.609438 5.840635 5.225092 41 H 8.360185 5.195138 2.598640 4.754428 5.460824 42 H 5.882028 3.446852 6.115762 4.876157 2.132009 43 H 2.447450 6.823289 11.113125 6.184302 6.696996 44 H 8.013380 6.387057 7.124049 4.610769 3.130425 45 H 4.436681 8.703983 12.676231 7.057461 7.988073 46 H 4.904202 7.442791 10.149735 3.973251 6.005216 47 H 6.779847 10.861465 14.535409 8.520182 9.658495 48 H 7.116016 9.902426 12.412612 6.227539 8.116625 6 7 8 9 10 6 N 0.000000 7 N 5.074412 0.000000 8 N 6.951049 2.255475 0.000000 9 N 7.611940 10.659267 12.653570 0.000000 10 C 3.228435 2.977375 4.496472 10.378271 0.000000 11 C 2.495952 4.453478 5.940361 10.050198 1.561833 12 C 3.576199 2.427625 3.609364 10.419719 1.547218 13 C 4.670236 3.431462 4.406224 11.821965 1.534935 14 C 3.026794 5.384119 7.022537 10.103907 2.552486 15 C 1.298496 4.884265 6.493867 8.871749 2.557485 16 C 5.521879 4.320028 4.686099 12.923561 2.577942 17 C 5.496811 3.717914 4.725944 12.214448 2.547961 18 C 1.377189 5.976235 7.749574 6.865704 4.439633 19 C 6.852335 5.245180 5.237643 14.220516 3.868057 20 C 6.832529 4.747660 5.270633 13.568262 3.844058 21 C 6.048183 2.198811 1.323793 12.253710 3.601051 22 C 2.314919 6.466775 7.946391 7.775280 4.816236 23 C 7.394943 5.398764 5.488722 14.490933 4.333081 24 C 2.453440 6.684789 8.589861 5.395796 5.547371 25 C 6.384613 1.323866 1.353333 11.692641 4.125377 26 C 3.742713 7.870481 9.667278 4.833162 6.838551 27 C 2.830286 6.477277 8.559676 4.834809 5.603587 28 C 4.877574 8.724449 10.587232 3.510872 7.936471 29 C 4.215362 7.486175 9.582445 3.512291 6.896119 30 C 5.072012 8.557323 10.553073 2.592207 7.966849 31 C 6.466960 9.686637 11.686584 1.163226 9.284017 32 H 3.329676 4.969306 6.098412 10.940086 2.143711 33 H 2.954132 2.729006 4.164598 9.443307 2.159941 34 H 4.061253 3.303003 3.921092 11.106279 2.194282 35 H 2.797707 5.289513 7.168000 9.320997 2.829930 36 H 4.064329 5.513213 6.977724 11.068876 2.767397 37 H 3.260658 6.387746 7.982714 10.148888 3.501581 38 H 3.775843 1.921203 4.051398 9.699927 1.934262 39 H 5.268575 3.563308 4.959469 11.511834 2.708241 40 H 7.584562 6.080697 5.793667 15.060424 4.730911 41 H 7.573818 5.323870 5.857105 13.977133 4.713482 42 H 6.404078 3.227967 2.151916 12.868128 4.009266 43 H 3.358731 7.325123 8.688744 7.746676 5.835479 44 H 7.085492 2.103001 2.149491 11.844500 4.959997 45 H 4.105539 8.289545 9.931993 5.634360 7.133161 46 H 2.450075 5.727295 7.890548 5.654481 4.818286 47 H 5.843980 9.677496 11.465802 3.492616 8.917121 48 H 4.844841 7.616965 9.771072 3.495216 7.220470 11 12 13 14 15 11 C 0.000000 12 C 2.546142 0.000000 13 C 2.526125 2.530412 0.000000 14 C 1.531010 3.904821 3.070719 0.000000 15 C 1.505599 2.908504 3.874707 2.487023 0.000000 16 C 3.159975 3.104368 1.395715 3.821137 4.491668 17 C 3.570382 3.640748 1.397009 3.628028 4.918759 18 C 3.675092 4.448766 5.910526 4.279484 2.220479 19 C 4.439925 4.407588 2.451830 4.839575 5.829554 20 C 4.745052 4.807080 2.442515 4.682076 6.171899 21 C 4.905597 2.534702 3.622642 6.121903 5.437822 22 C 3.914199 4.585771 6.196789 4.755580 2.438811 23 C 5.072779 5.090959 2.798267 5.178615 6.530679 24 C 4.940436 5.567313 7.045654 5.333144 3.583850 25 C 5.642264 3.477369 4.237082 6.570845 6.144339 26 C 6.170177 6.712101 8.343510 6.603360 4.730312 27 C 5.221334 5.808683 7.055471 5.385331 4.121522 28 C 7.362019 7.837500 9.446167 7.680251 5.977971 29 C 6.583722 7.076281 8.325195 6.656964 5.507147 30 C 7.545298 8.001910 9.443753 7.708885 6.308278 31 C 8.919870 9.323138 10.742395 9.015496 7.718981 32 H 1.094381 2.816676 2.633203 2.150800 2.108226 33 H 2.795358 1.093005 3.466434 4.146734 2.575482 34 H 2.767051 1.089900 2.829845 4.236201 3.129703 35 H 2.166113 4.185541 3.541734 1.090939 2.745156 36 H 2.172156 4.239717 2.697080 1.093036 3.442256 37 H 2.164386 4.702697 4.012335 1.093166 2.718295 38 H 3.220811 2.407058 2.738694 3.783592 3.744822 39 H 3.759409 3.872874 2.130331 3.640911 4.944839 40 H 5.150330 5.092216 3.427662 5.615549 6.469864 41 H 5.628643 5.714460 3.427611 5.388799 7.029267 42 H 5.097148 2.874977 3.926582 6.399097 5.625643 43 H 4.948530 5.463627 7.198654 5.796119 3.498854 44 H 6.489444 4.460240 5.036937 7.286202 6.979549 45 H 6.356265 6.894925 8.613943 6.905592 4.860624 46 H 4.568742 5.201742 6.206532 4.631207 3.713454 47 H 8.301391 8.743589 10.431712 8.652739 6.874852 48 H 7.047150 7.502976 8.571865 6.989875 6.137819 16 17 18 19 20 16 C 0.000000 17 C 2.371564 0.000000 18 C 6.645794 6.819752 0.000000 19 C 1.385342 2.783527 8.004769 0.000000 20 C 2.758862 1.391675 8.154804 2.425291 0.000000 21 C 3.764139 4.301812 6.823965 4.525849 4.988481 22 C 6.664209 7.298525 1.373716 8.016685 8.564694 23 C 2.368822 2.386524 8.651621 1.387117 1.386332 24 C 7.919084 7.798699 1.470145 9.270015 9.167518 25 C 4.905113 4.346888 7.240753 5.579528 5.081301 26 C 9.134662 9.159244 2.511101 10.499600 10.524486 27 C 8.115055 7.575905 2.481532 9.416557 8.947789 28 C 10.329337 10.152583 3.780503 11.686743 11.530661 29 C 9.435816 8.743896 3.761639 10.720001 10.105069 30 C 10.470401 9.972520 4.273527 11.792957 11.346406 31 C 11.815286 11.189522 5.702487 13.123266 12.553479 32 H 2.740024 3.853802 4.308470 3.970186 4.821150 33 H 4.139377 4.493102 3.622093 5.471988 5.749938 34 H 2.893360 4.125065 4.789493 4.170953 5.120069 35 H 4.554767 3.839516 4.094113 5.572682 4.989325 36 H 3.356062 3.001391 5.346278 4.136641 3.842172 37 H 4.535797 4.629789 4.297299 5.496553 5.573844 38 H 4.026440 2.910583 4.923469 5.083213 4.231099 39 H 3.352009 1.084121 6.610730 3.867580 2.148886 40 H 2.153096 3.866865 8.656450 1.083393 3.411458 41 H 3.842886 2.165790 8.922913 3.401089 1.084105 42 H 3.689507 4.789550 7.102605 4.377933 5.354251 43 H 7.583104 8.338233 2.219917 8.924951 9.591189 44 H 5.793755 4.900193 7.942014 6.365185 5.541954 45 H 9.260797 9.553217 2.744689 10.628137 10.892618 46 H 7.349406 6.613533 2.668526 8.606249 7.974251 47 H 11.262320 11.183905 4.656306 12.628454 12.560662 48 H 9.772703 8.823605 4.629170 11.002153 10.151534 21 22 23 24 25 21 C 0.000000 22 C 6.883072 0.000000 23 C 5.064316 8.854360 0.000000 24 C 7.810257 2.539071 9.804298 0.000000 25 C 2.089077 7.662507 5.632654 7.924819 0.000000 26 C 8.873343 3.029564 11.108421 1.403371 9.061278 27 C 7.947151 3.775173 9.759756 1.402788 7.704346 28 C 9.903877 4.412639 12.211767 2.425675 9.877276 29 C 9.080299 4.957742 10.993492 2.426058 8.643858 30 C 10.002602 5.219718 12.165468 2.803591 9.691874 31 C 11.225358 6.625049 13.435171 4.232572 10.763599 32 H 4.946224 4.213186 4.841915 5.688539 6.036740 33 H 3.204501 3.825318 6.133055 4.644727 3.869849 34 H 2.648657 4.612981 5.111408 6.049907 4.136991 35 H 6.400526 4.866346 5.727645 4.897689 6.519844 36 H 6.144977 5.780005 4.316614 6.397048 6.578330 37 H 7.004496 4.631545 5.933361 5.359014 7.589644 38 H 3.674850 5.662948 5.133142 5.610342 3.139851 39 H 4.684925 7.280473 3.373605 7.420369 4.286183 40 H 5.038183 8.517655 2.162466 9.985645 6.328115 41 H 5.772823 9.436485 2.145102 9.839303 5.548031 42 H 1.081124 6.955579 5.152849 8.205085 3.148630 43 H 7.620499 1.080614 9.826145 2.948698 8.468352 44 H 3.134598 8.478796 6.226460 8.483973 1.081389 45 H 9.045337 2.734142 11.354771 2.164725 9.460546 46 H 7.324094 4.038565 8.851892 2.146680 6.973374 47 H 10.767932 5.073417 13.203646 3.408877 10.801854 48 H 9.390405 5.899098 11.143783 3.409428 8.724678 26 27 28 29 30 26 C 0.000000 27 C 2.414475 0.000000 28 C 1.385134 2.789020 0.000000 29 C 2.789382 1.386017 2.426956 0.000000 30 C 2.412546 2.412265 1.402930 1.401924 0.000000 31 C 3.718569 3.719398 2.452949 2.453399 1.428981 32 H 6.808237 6.142226 8.076473 7.521435 8.393953 33 H 5.737050 4.939089 6.835302 6.178517 7.030611 34 H 7.087206 6.496814 8.303609 7.804318 8.625854 35 H 6.228363 4.696159 7.170687 5.882085 7.027319 36 H 7.685223 6.372480 8.746114 7.612681 8.719801 37 H 6.507973 5.564626 7.608771 6.815478 7.748158 38 H 6.942281 5.252524 7.794222 6.328582 7.531876 39 H 8.810320 7.018257 9.695765 8.093745 9.381991 40 H 11.156472 10.240728 12.392601 11.571639 12.588639 41 H 11.221134 9.489467 12.154435 10.568698 11.862665 42 H 9.199924 8.503927 10.311208 9.693379 10.540984 43 H 2.923666 4.320498 4.258926 5.321412 5.300826 44 H 9.619170 8.112064 10.322413 8.928304 10.009758 45 H 1.084964 3.404228 2.130989 3.874234 3.389169 46 H 3.393117 1.084225 3.873171 2.147912 3.398734 47 H 2.147258 3.873751 1.084742 3.409464 2.158962 48 H 3.874209 2.148501 3.409577 1.084836 2.157915 31 32 33 34 35 31 C 0.000000 32 H 9.794462 0.000000 33 H 8.347330 3.254243 0.000000 34 H 9.986193 2.607488 1.779397 0.000000 35 H 8.269720 3.059500 4.258079 4.745011 0.000000 36 H 9.999698 2.498042 4.714560 4.528435 1.776312 37 H 9.058356 2.476181 4.852542 4.878132 1.774327 38 H 8.698235 4.033783 2.591897 3.458642 3.484761 39 H 10.530264 4.311851 4.529815 4.583404 3.532735 40 H 13.945728 4.496401 6.149641 4.651730 6.443983 41 H 13.006699 5.800012 6.603400 6.120200 5.549123 42 H 11.810220 4.908431 3.590025 2.549478 6.835018 43 H 6.635539 5.146227 4.665533 5.394579 5.922959 44 H 10.983416 6.968513 4.763438 5.189074 7.115259 45 H 4.581955 6.839401 5.939507 7.108291 6.690597 46 H 4.598380 5.575454 4.450877 5.988382 3.843633 47 H 2.675008 8.953928 7.723786 9.144216 8.188494 48 H 2.675831 8.051013 6.669090 8.326620 6.101487 36 37 38 39 40 36 H 0.000000 37 H 1.772606 0.000000 38 H 3.989070 4.817804 0.000000 39 H 3.156151 4.698540 2.424450 0.000000 40 H 4.940871 6.142811 6.060838 4.950879 0.000000 41 H 4.511294 6.279159 4.780480 2.499838 4.299865 42 H 6.408325 7.180332 4.505196 5.349293 4.671167 43 H 6.815534 5.592511 6.657249 8.341478 9.357972 44 H 7.263666 8.335974 3.664951 4.674149 7.148754 45 H 7.992606 6.715114 7.469079 9.316183 11.196094 46 H 5.545594 4.958682 4.340856 5.999457 9.482988 47 H 9.730095 8.519719 8.824967 10.753653 13.296402 48 H 7.861208 7.232404 6.414736 8.067405 11.911739 41 42 43 44 45 41 H 0.000000 42 H 6.228195 0.000000 43 H 10.482139 7.621240 0.000000 44 H 5.820380 4.165503 9.286384 0.000000 45 H 11.660698 9.249429 2.264214 10.101565 0.000000 46 H 8.469627 7.945414 4.790595 7.356186 4.296947 47 H 13.206030 11.128021 4.709025 11.254160 2.453973 48 H 10.510891 10.093281 6.342644 8.888695 4.959035 46 47 48 46 H 0.000000 47 H 4.957908 0.000000 48 H 2.480910 4.305009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738935 0.0625831 0.0595672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.7730960751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.001133 0.000214 -0.001380 Rot= 1.000000 -0.000087 -0.000008 -0.000047 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1641 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1453 733. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610273 A.U. after 9 cycles NFock= 9 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 -0.000006184 -0.000006769 -0.000046786 2 9 0.000013787 -0.000005863 0.000041335 3 9 0.000090927 0.000029611 0.000029538 4 8 0.000013028 0.000066885 0.000017361 5 7 -0.000008508 -0.000118805 0.000138003 6 7 -0.000092489 -0.000095650 0.000092419 7 7 -0.000290614 0.000106579 -0.000028081 8 7 0.000325575 -0.000256419 -0.000083692 9 7 -0.000032808 -0.000012678 0.000006574 10 6 0.000020867 0.000088622 -0.000040169 11 6 0.000009983 -0.000110682 0.000021830 12 6 0.000043489 0.000054415 0.000102834 13 6 -0.000040590 -0.000002081 0.000004747 14 6 -0.000013368 -0.000111319 -0.000078735 15 6 -0.000054385 0.000098852 -0.000002652 16 6 -0.000068190 -0.000017805 -0.000018722 17 6 -0.000061121 0.000035701 -0.000057256 18 6 -0.000008992 0.000007382 0.000088518 19 6 0.000095853 0.000018453 0.000072438 20 6 0.000031374 -0.000005421 0.000024339 21 6 -0.000136552 -0.000169529 0.000288321 22 6 0.000089620 0.000019275 -0.000010483 23 6 -0.000129580 -0.000033222 -0.000095855 24 6 0.000076916 -0.000040766 0.000075668 25 6 0.000090094 0.000393247 -0.000327918 26 6 0.000061957 0.000026338 0.000002278 27 6 0.000042895 0.000068944 -0.000209132 28 6 -0.000078259 -0.000053885 0.000100704 29 6 -0.000063408 -0.000024796 0.000038750 30 6 0.000010237 0.000025735 -0.000093016 31 6 0.000003834 0.000012180 0.000013394 32 1 0.000024708 0.000001815 0.000003218 33 1 -0.000000262 0.000009329 0.000011879 34 1 -0.000015293 -0.000011697 -0.000025004 35 1 -0.000001432 0.000009569 0.000019298 36 1 0.000033730 -0.000016339 -0.000000305 37 1 -0.000009802 0.000005311 -0.000016491 38 1 -0.000013977 0.000030665 -0.000075894 39 1 0.000014873 0.000019385 0.000023428 40 1 -0.000016009 -0.000006693 0.000003161 41 1 -0.000017814 0.000002027 -0.000016260 42 1 -0.000010417 -0.000044863 0.000023905 43 1 0.000043707 -0.000014931 0.000000882 44 1 0.000007928 0.000019455 -0.000042088 45 1 -0.000001273 -0.000000958 0.000022648 46 1 0.000020905 0.000003557 0.000016220 47 1 0.000012361 -0.000005665 0.000019981 48 1 -0.000007318 0.000013504 -0.000035131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393247 RMS 0.000084475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389328 RMS 0.000060016 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= -1.01D-05 DEPred=-1.17D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.7192D-01 1.3244D-01 Trust test= 8.64D-01 RLast= 4.41D-02 DXMaxT set to 3.40D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00339 0.00381 0.00662 0.00700 0.00791 Eigenvalues --- 0.00979 0.01145 0.01268 0.01480 0.01666 Eigenvalues --- 0.01693 0.01693 0.01702 0.01780 0.01784 Eigenvalues --- 0.01968 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02173 0.02182 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02350 0.02472 0.02504 Eigenvalues --- 0.02554 0.02626 0.02910 0.03847 0.04770 Eigenvalues --- 0.04901 0.05175 0.05521 0.05597 0.05671 Eigenvalues --- 0.05830 0.06620 0.07525 0.09269 0.12801 Eigenvalues --- 0.14308 0.15943 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16037 0.16184 0.16856 Eigenvalues --- 0.17251 0.18876 0.19047 0.21861 0.22257 Eigenvalues --- 0.22522 0.22885 0.23294 0.23586 0.23726 Eigenvalues --- 0.24168 0.24527 0.24653 0.24843 0.24974 Eigenvalues --- 0.24999 0.25000 0.25000 0.25107 0.25359 Eigenvalues --- 0.26040 0.27418 0.28960 0.29138 0.29216 Eigenvalues --- 0.30323 0.31658 0.33021 0.33118 0.34392 Eigenvalues --- 0.34442 0.34472 0.34523 0.34774 0.34946 Eigenvalues --- 0.35308 0.35395 0.35403 0.35471 0.35487 Eigenvalues --- 0.35513 0.35603 0.35758 0.35827 0.35916 Eigenvalues --- 0.36113 0.39535 0.40998 0.41568 0.42281 Eigenvalues --- 0.42807 0.42922 0.44340 0.45232 0.45937 Eigenvalues --- 0.46448 0.46610 0.47237 0.47372 0.47521 Eigenvalues --- 0.47798 0.48009 0.48315 0.49186 0.51863 Eigenvalues --- 0.52853 0.53051 0.55188 0.56448 0.60191 Eigenvalues --- 0.62145 0.64746 1.25775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.12144965D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98772 0.17292 0.02297 -0.11729 -0.02907 RFO-DIIS coefs: -0.03725 Iteration 1 RMS(Cart)= 0.00508564 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30830 0.00002 -0.00033 0.00026 -0.00007 3.30822 R2 3.23635 0.00007 -0.00022 0.00045 0.00022 3.23658 R3 2.55630 0.00004 -0.00022 0.00030 0.00008 2.55637 R4 2.53332 -0.00010 0.00032 -0.00046 -0.00014 2.53317 R5 2.65542 0.00008 0.00017 -0.00006 0.00010 2.65552 R6 1.84660 0.00004 0.00002 0.00003 0.00005 1.84665 R7 2.55328 0.00029 -0.00017 0.00049 0.00032 2.55360 R8 2.73900 -0.00003 0.00016 -0.00018 -0.00002 2.73898 R9 2.53693 -0.00008 -0.00010 0.00001 -0.00010 2.53683 R10 2.45380 -0.00007 0.00022 -0.00035 -0.00012 2.45368 R11 2.60251 0.00008 -0.00006 0.00005 -0.00001 2.60250 R12 2.50174 -0.00008 0.00001 -0.00007 -0.00006 2.50169 R13 2.50161 0.00012 0.00010 -0.00004 0.00006 2.50167 R14 2.55743 0.00005 0.00002 -0.00006 -0.00004 2.55739 R15 2.19818 -0.00004 0.00004 -0.00010 -0.00006 2.19812 R16 2.95144 0.00022 -0.00057 0.00099 0.00042 2.95186 R17 2.92382 0.00001 -0.00018 0.00015 -0.00004 2.92378 R18 2.90061 0.00008 -0.00003 0.00004 0.00001 2.90061 R19 2.89319 0.00013 -0.00005 0.00024 0.00019 2.89338 R20 2.84517 0.00006 -0.00005 0.00016 0.00011 2.84528 R21 2.06808 -0.00001 0.00001 0.00005 0.00006 2.06814 R22 2.06548 0.00000 0.00002 -0.00000 0.00002 2.06550 R23 2.05961 -0.00001 -0.00002 0.00007 0.00005 2.05967 R24 2.63752 0.00003 0.00011 -0.00010 0.00000 2.63752 R25 2.63996 0.00005 -0.00008 0.00002 -0.00005 2.63991 R26 2.06158 -0.00001 0.00005 -0.00011 -0.00006 2.06152 R27 2.06554 -0.00003 -0.00002 0.00001 -0.00001 2.06553 R28 2.06578 -0.00001 0.00001 -0.00001 0.00000 2.06578 R29 2.61792 -0.00005 0.00008 -0.00015 -0.00006 2.61785 R30 2.62988 -0.00000 0.00008 -0.00005 0.00003 2.62991 R31 2.04869 -0.00000 -0.00001 0.00002 0.00001 2.04870 R32 2.59595 -0.00006 0.00009 -0.00014 -0.00005 2.59589 R33 2.77817 0.00005 -0.00006 0.00014 0.00008 2.77825 R34 2.62127 0.00007 -0.00010 0.00018 0.00008 2.62135 R35 2.04732 0.00001 -0.00001 0.00002 0.00001 2.04732 R36 2.61979 0.00001 -0.00008 0.00005 -0.00003 2.61976 R37 2.04866 0.00002 -0.00003 0.00005 0.00001 2.04867 R38 2.04303 0.00004 -0.00005 0.00014 0.00009 2.04312 R39 2.04206 0.00003 -0.00003 0.00005 0.00002 2.04209 R40 2.65199 0.00000 0.00007 -0.00014 -0.00007 2.65192 R41 2.65089 0.00016 -0.00014 0.00022 0.00008 2.65097 R42 2.04353 0.00005 -0.00004 0.00013 0.00009 2.04362 R43 2.61752 -0.00009 0.00007 -0.00018 -0.00011 2.61741 R44 2.05029 0.00002 -0.00005 0.00014 0.00008 2.05037 R45 2.61919 -0.00008 0.00009 -0.00014 -0.00005 2.61914 R46 2.04889 -0.00003 0.00002 -0.00002 -0.00001 2.04888 R47 2.65115 0.00011 -0.00005 0.00011 0.00006 2.65121 R48 2.04987 0.00002 -0.00003 0.00008 0.00004 2.04991 R49 2.64925 0.00002 -0.00000 -0.00004 -0.00004 2.64921 R50 2.05004 0.00004 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Maximum Force 0.000389 0.000002 NO RMS Force 0.000060 0.000001 NO Maximum Displacement 0.022153 0.000006 NO RMS Displacement 0.005085 0.000004 NO Predicted change in Energy=-2.055956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748252 -1.718557 2.573821 2 9 0 -3.567137 -1.111771 1.746703 3 9 0 -7.012897 -1.112407 -1.418828 4 8 0 -0.871137 0.266381 -1.268711 5 7 0 -2.114738 2.043390 0.705938 6 7 0 1.546314 -1.023856 0.239992 7 7 0 -1.802345 2.736583 -0.411169 8 7 0 -3.471913 3.762265 0.704206 9 7 0 8.640620 0.973605 -1.663015 10 6 0 -1.557674 -0.217924 -0.142293 11 6 0 -0.889126 -1.569600 0.265174 12 6 0 -1.426030 0.805073 1.010951 13 6 0 -3.036551 -0.462531 -0.472637 14 6 0 -0.806628 -2.528790 -0.925392 15 6 0 0.475130 -1.389514 0.876216 16 6 0 -3.967942 -0.893736 0.473197 17 6 0 -3.518473 -0.264620 -1.768838 18 6 0 2.648405 -0.974041 1.064339 19 6 0 -5.304634 -1.119046 0.187600 20 6 0 -4.851548 -0.477568 -2.107014 21 6 0 -3.111949 2.666337 1.353729 22 6 0 2.401300 -1.318992 2.370848 23 6 0 -5.724023 -0.901636 -1.116646 24 6 0 3.942761 -0.566164 0.498891 25 6 0 -2.646326 3.755595 -0.368085 26 6 0 5.126540 -0.613994 1.251039 27 6 0 4.004666 -0.114961 -0.827955 28 6 0 6.334788 -0.218753 0.701169 29 6 0 5.208162 0.281950 -1.389234 30 6 0 6.383106 0.233469 -0.626030 31 6 0 7.627576 0.641441 -1.197798 32 1 0 -1.532983 -2.011449 1.031957 33 1 0 -0.366181 1.026938 1.159864 34 1 0 -1.844726 0.415538 1.938798 35 1 0 -0.150286 -2.120140 -1.695002 36 1 0 -1.797249 -2.693362 -1.357022 37 1 0 -0.407632 -3.493678 -0.601656 38 1 0 -1.057704 1.223538 -1.331750 39 1 0 -2.813096 0.058645 -2.525988 40 1 0 -5.990209 -1.451928 0.957615 41 1 0 -5.212530 -0.320563 -3.117132 42 1 0 -3.530895 2.297117 2.279524 43 1 0 3.084246 -1.354152 3.207570 44 1 0 -2.657038 4.516121 -1.136843 45 1 0 5.111243 -0.970145 2.275816 46 1 0 3.090909 -0.079497 -1.410472 47 1 0 7.244160 -0.260823 1.291074 48 1 0 5.245018 0.631028 -2.415745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435639 0.000000 3 F 8.748948 4.679086 0.000000 4 O 4.618166 4.273223 6.296412 0.000000 5 N 5.083104 3.625976 6.202068 2.933179 0.000000 6 N 2.562474 5.331537 8.718923 3.128093 4.798792 7 N 5.938349 4.751919 6.555910 2.775685 1.351308 8 N 7.165519 4.985188 6.388135 4.783058 2.190082 9 N 9.353502 12.845400 15.793785 9.546159 11.064994 10 C 3.866067 2.899174 5.673543 1.405241 2.478579 11 C 2.834263 3.094556 6.367531 2.392479 3.840585 12 C 3.679508 2.966473 6.386989 2.407271 1.449407 13 C 5.018291 2.372446 4.138712 2.419518 2.918633 14 C 3.913901 4.094928 6.384934 2.816915 5.027645 15 C 1.750637 4.144250 7.836744 3.025745 4.303631 16 C 5.228330 1.352775 3.591563 3.737689 3.480696 17 C 6.259199 3.616499 3.612789 2.745993 3.663591 18 C 2.538390 6.254403 9.976273 4.401017 5.649856 19 C 6.533827 2.334470 2.344955 4.867869 4.521628 20 C 7.403244 4.111332 2.355429 4.135201 4.664553 21 C 5.968004 3.825667 6.097816 4.202168 1.342433 22 C 1.712723 6.004560 10.150440 5.144769 5.871298 23 C 7.495148 3.590972 1.340498 4.993785 5.002192 24 C 3.979727 7.632384 11.135639 5.195302 6.598934 25 C 7.081265 5.386230 6.623326 4.017093 2.089918 26 C 4.705234 8.722012 12.439555 6.564780 7.732718 27 C 4.974720 8.059448 11.078390 4.910514 6.667714 28 C 6.079936 9.996936 13.544507 7.486063 8.747102 29 C 6.292745 9.422443 12.300381 6.080513 7.817754 30 C 6.767647 10.317309 13.486764 7.282731 8.789955 31 C 8.192667 11.707495 14.746805 8.507280 10.025086 32 H 2.768964 2.336249 6.069932 3.304485 4.109312 33 H 3.283136 3.894173 7.443473 2.594495 2.072842 34 H 3.417770 2.310038 6.349666 3.355330 2.059794 35 H 4.380810 4.953485 6.941702 2.529196 5.192163 36 H 4.783445 3.907306 5.450342 3.102509 5.176236 37 H 3.817169 4.601167 7.068786 3.846796 5.939960 38 H 5.212570 4.607363 6.397542 0.977205 2.437549 39 H 6.469135 4.493811 4.498387 2.322737 3.856457 40 H 6.934701 2.570923 2.609338 5.840720 5.224928 41 H 8.358963 5.195210 2.598571 4.754877 5.458979 42 H 5.875657 3.450468 6.117761 4.877312 2.132148 43 H 2.447713 6.814234 11.109199 6.189368 6.695588 44 H 8.014751 6.388762 7.122734 4.611628 3.131186 45 H 4.436736 8.695649 12.675386 7.062687 7.985031 46 H 4.903993 7.440626 10.156469 3.979640 6.007045 47 H 6.779915 10.854301 14.537277 8.525754 9.656125 48 H 7.115984 9.900374 12.421348 6.233459 8.118231 6 7 8 9 10 6 N 0.000000 7 N 5.077247 0.000000 8 N 6.950183 2.254671 0.000000 9 N 7.611863 10.664461 12.652818 0.000000 10 C 3.229615 2.976789 4.496974 10.379670 0.000000 11 C 2.495965 4.453608 5.940734 10.049969 1.562055 12 C 3.574100 2.427914 3.608976 10.417098 1.547199 13 C 4.671786 3.429486 4.407199 11.825219 1.534939 14 C 3.026431 5.383310 7.024009 10.102542 2.552923 15 C 1.298431 4.885584 6.492269 8.871711 2.557788 16 C 5.520719 4.318696 4.688044 12.923861 2.577778 17 C 5.501264 3.714241 4.725878 12.222436 2.548050 18 C 1.377183 5.979551 7.747295 6.865742 4.440583 19 C 6.851810 5.243132 5.239556 14.222309 3.867888 20 C 6.836630 4.743869 5.270914 13.577247 3.844105 21 C 6.046267 2.198832 1.323824 12.251080 3.601779 22 C 2.314877 6.469772 7.943016 7.775421 4.816815 23 C 7.396838 5.395729 5.489943 14.496827 4.333046 24 C 2.453460 6.688990 8.588063 5.395796 5.548619 25 C 6.386794 1.323837 1.353310 11.696643 4.126136 26 C 3.742756 7.873929 9.663543 4.833315 6.839369 27 C 2.830211 6.482777 8.560352 4.834704 5.605387 28 C 4.877535 8.728359 10.583945 3.511118 7.937404 29 C 4.215286 7.491932 9.583255 3.512138 6.897918 30 C 5.072023 8.562322 10.551935 2.592201 7.968297 31 C 6.467008 9.691843 11.685709 1.163193 9.285549 32 H 3.329358 4.969807 6.099396 10.939635 2.143876 33 H 2.951196 2.730128 4.163557 9.438959 2.159850 34 H 4.056717 3.303239 3.920782 11.100765 2.194223 35 H 2.797230 5.288221 7.168828 9.319458 2.830207 36 H 4.064126 5.511712 6.980565 11.067492 2.767807 37 H 3.259800 6.387305 7.983971 10.146623 3.502024 38 H 3.781807 1.921267 4.051994 9.707198 1.934577 39 H 5.275122 3.558853 4.958326 11.522564 2.708242 40 H 7.582705 6.079096 5.796020 15.060281 4.730743 41 H 7.579372 5.319562 5.856779 13.989249 4.713615 42 H 6.400516 3.228133 2.152154 12.862390 4.010515 43 H 3.358697 7.328585 8.684916 7.746892 5.836097 44 H 7.089089 2.103296 2.149833 11.851723 4.960737 45 H 4.105628 8.292010 9.926542 5.634630 7.133551 46 H 2.449820 5.733485 7.893138 5.654387 4.820452 47 H 5.844009 9.680978 11.461408 3.492930 8.917885 48 H 4.844790 7.623452 9.773619 3.494863 7.222598 11 12 13 14 15 11 C 0.000000 12 C 2.546276 0.000000 13 C 2.526143 2.530145 0.000000 14 C 1.531110 3.904833 3.073592 0.000000 15 C 1.505655 2.906678 3.874352 2.487296 0.000000 16 C 3.158982 3.104263 1.395718 3.824049 4.488776 17 C 3.571224 3.640026 1.396981 3.632075 4.920423 18 C 3.675253 4.446248 5.911232 4.279431 2.220616 19 C 4.439113 4.407234 2.451760 4.843365 5.826922 20 C 4.745587 4.806354 2.442463 4.686696 6.172909 21 C 4.906022 2.534585 3.623688 6.123580 5.435539 22 C 3.914534 4.583605 6.195899 4.756008 2.439064 23 C 5.072655 5.090409 2.798225 5.183143 6.529856 24 C 4.940510 5.564747 7.047368 5.332652 3.583956 25 C 5.643268 3.477993 4.237428 6.571801 6.145235 26 C 6.170362 6.708768 8.344463 6.603468 4.730491 27 C 5.221122 5.806936 7.058739 5.383736 4.121445 28 C 7.362052 7.834187 9.447711 7.679960 5.978036 29 C 6.583481 7.074394 8.328847 6.655306 5.507054 30 C 7.545242 7.999315 9.446581 7.707916 6.308328 31 C 8.919821 9.320575 10.745614 9.014453 7.719054 32 H 1.094412 2.818630 2.631286 2.150918 2.107979 33 H 2.795703 1.093014 3.466188 4.145538 2.574393 34 H 2.766760 1.089929 2.829571 4.236779 3.125544 35 H 2.165934 4.184086 3.545754 1.090908 2.745199 36 H 2.172337 4.240772 2.700854 1.093031 3.442539 37 H 2.164557 4.702860 4.014438 1.093166 2.718617 38 H 3.221833 2.408116 2.738018 3.782609 3.748698 39 H 3.760775 3.871827 2.130213 3.644536 4.948191 40 H 5.149210 5.092017 3.427627 5.619151 6.466153 41 H 5.629557 5.713642 3.427593 5.393696 7.031284 42 H 5.097847 2.875053 3.928667 6.401757 5.622166 43 H 4.948919 5.461683 7.197435 5.796555 3.499136 44 H 6.490544 4.460972 5.037080 7.286940 6.981361 45 H 6.356608 6.891098 8.613839 6.906396 4.860895 46 H 4.568247 5.200816 6.210637 4.628729 3.713137 47 H 8.301549 8.739954 10.432851 8.652837 6.875014 48 H 7.046831 7.501694 8.576475 6.987705 6.137705 16 17 18 19 20 16 C 0.000000 17 C 2.371610 0.000000 18 C 6.643188 6.823530 0.000000 19 C 1.385308 2.783535 8.002533 0.000000 20 C 2.758884 1.391689 8.158018 2.425290 0.000000 21 C 3.765924 4.301883 6.820395 4.527344 4.988695 22 C 6.659517 7.300166 1.373688 8.011740 8.565223 23 C 2.368857 2.386544 8.652138 1.387159 1.386317 24 C 7.917523 7.804071 1.470187 9.269137 9.172701 25 C 4.906191 4.345674 7.242615 5.580100 5.080014 26 C 9.131971 9.163950 2.511104 10.497399 10.528883 27 C 8.115539 7.583224 2.481580 9.418207 8.955445 28 C 10.327333 10.158237 3.780445 11.685479 11.536333 29 C 9.436724 8.751971 3.761633 10.722317 10.113844 30 C 10.470105 9.979748 4.273572 11.793836 11.354133 31 C 11.815457 11.197385 5.702559 13.124812 12.562141 32 H 2.736881 3.852017 4.308280 3.966695 4.818589 33 H 4.139225 4.492479 3.619499 5.471642 5.749309 34 H 2.893135 4.124392 4.783705 4.170445 5.119298 35 H 4.558470 3.846178 4.093920 5.577964 4.996965 36 H 3.361586 3.005161 5.346297 4.143197 3.847204 37 H 4.537710 4.633191 4.296915 5.499312 5.577760 38 H 4.026186 2.908788 4.930095 5.082572 4.229427 39 H 3.351986 1.084128 6.617015 3.867593 2.149035 40 H 2.153092 3.866876 8.652481 1.083396 3.411433 41 H 3.842914 2.165838 8.927824 3.401075 1.084111 42 H 3.692610 4.790813 7.096541 4.380921 5.355811 43 H 7.577740 8.339522 2.219883 8.919014 9.591143 44 H 5.794588 4.898670 7.945741 6.365455 5.540219 45 H 9.256721 9.556621 2.744679 10.624186 10.895368 46 H 7.351093 6.621678 2.668465 8.609276 7.982872 47 H 11.259695 11.189162 4.656291 12.626418 12.565832 48 H 9.774944 8.832862 4.629214 11.006150 10.161936 21 22 23 24 25 21 C 0.000000 22 C 6.878466 0.000000 23 C 5.065186 8.851987 0.000000 24 C 7.806968 2.539109 9.806590 0.000000 25 C 2.089960 7.663662 5.632261 7.927503 0.000000 26 C 8.868135 3.029510 11.109608 1.403335 9.062688 27 C 7.946168 3.775291 9.764711 1.402832 7.708980 28 C 9.899011 4.412559 12.214159 2.425573 9.879228 29 C 9.079284 4.957793 10.999447 2.426016 8.648811 30 C 9.999718 5.219789 12.170117 2.803596 9.695491 31 C 11.222651 6.625141 13.440716 4.232603 10.767517 32 H 4.947560 4.213159 4.838697 5.688302 6.038082 33 H 3.203819 3.824764 6.132566 4.641318 3.870305 34 H 2.648444 4.606951 5.110737 6.044177 4.137662 35 H 6.401294 4.866577 5.734613 4.897044 6.520366 36 H 6.148413 5.780460 4.322918 6.396647 6.579360 37 H 7.005900 4.631969 5.936995 5.357934 7.590669 38 H 3.676056 5.669074 5.131975 5.617733 3.140649 39 H 4.684184 7.284698 3.373704 7.428451 4.283900 40 H 5.039979 8.510719 2.162460 9.982930 6.329086 41 H 5.772573 9.438495 2.145044 9.846588 5.545965 42 H 1.081174 6.948059 5.155172 8.199058 3.149517 43 H 7.615372 1.080627 9.822893 2.948713 8.469609 44 H 3.135537 8.481699 6.225664 8.488969 1.081436 45 H 9.038537 2.733957 11.354140 2.164720 9.460587 46 H 7.325016 4.038600 8.858062 2.146663 6.979280 47 H 10.762025 5.073354 13.205359 3.408816 10.803061 48 H 9.390970 5.899219 11.151528 3.409435 8.730930 26 27 28 29 30 26 C 0.000000 27 C 2.414509 0.000000 28 C 1.385075 2.788989 0.000000 29 C 2.789341 1.385992 2.426886 0.000000 30 C 2.412580 2.412292 1.402960 1.401901 0.000000 31 C 3.718615 3.719462 2.453020 2.453456 1.429008 32 H 6.808093 6.141784 8.076200 7.520963 8.393632 33 H 5.733320 4.935551 6.831188 6.174642 7.026513 34 H 7.080360 6.492437 8.296897 7.799799 8.620250 35 H 6.228365 4.694267 7.170292 5.880177 7.026193 36 H 7.685350 6.371050 8.745848 7.611130 8.718882 37 H 6.507851 5.561952 7.608068 6.812693 7.746376 38 H 6.949259 5.260511 7.801403 6.336479 7.539491 39 H 8.817948 7.028182 9.704395 8.104484 9.392047 40 H 11.152146 10.240766 12.389190 11.572275 12.587591 41 H 11.227796 9.499437 12.162662 10.580145 11.873135 42 H 9.191492 8.500543 10.303034 9.689778 10.535099 43 H 2.923493 4.320675 4.258779 5.321509 5.300897 44 H 9.623105 8.119152 10.327161 8.936066 10.016299 45 H 1.085009 3.404298 2.131000 3.874239 3.389252 46 H 3.393100 1.084221 3.873134 2.147989 3.398803 47 H 2.147241 3.873742 1.084765 3.409391 2.158941 48 H 3.874199 2.148499 3.409527 1.084868 2.157864 31 32 33 34 35 31 C 0.000000 32 H 9.794155 0.000000 33 H 8.343100 3.257235 0.000000 34 H 9.980670 2.609561 1.779507 0.000000 35 H 8.268535 3.059407 4.254523 4.743974 0.000000 36 H 9.998679 2.498412 4.714160 4.530998 1.776317 37 H 9.056443 2.476310 4.851870 4.878639 1.774328 38 H 8.705795 4.034618 2.593259 3.459588 3.483610 39 H 10.540938 4.310795 4.528851 4.582514 3.539520 40 H 13.945324 4.492822 6.149421 4.651364 6.448844 41 H 13.018357 5.797680 6.602693 6.119344 5.557629 42 H 11.804427 4.910377 3.589207 2.549431 6.836485 43 H 6.635623 5.146274 4.665633 5.388539 5.923187 44 H 10.990457 6.969674 4.764167 5.189817 7.115848 45 H 4.582044 6.839389 5.935980 7.100649 6.691306 46 H 4.598514 5.574789 4.447729 5.985245 3.840641 47 H 2.674990 8.953774 7.719639 9.137005 8.188500 48 H 2.675833 8.050505 6.665379 8.323037 6.098991 36 37 38 39 40 36 H 0.000000 37 H 1.772601 0.000000 38 H 3.986185 4.817443 0.000000 39 H 3.157843 4.701947 2.421691 0.000000 40 H 4.947689 6.145343 6.060439 4.950896 0.000000 41 H 4.515785 6.283575 4.778538 2.500106 4.299806 42 H 6.413648 7.182567 4.506722 5.349668 4.674506 43 H 6.816009 5.592941 6.663757 8.345558 9.349738 44 H 7.263908 8.336853 3.665646 4.671527 7.149433 45 H 7.993388 6.716104 7.475472 9.322601 11.189818 46 H 5.543395 4.954856 4.349147 6.010053 9.484625 47 H 9.730196 8.519606 8.831957 10.761990 13.292045 48 H 7.859134 7.228870 6.422649 8.079170 11.914218 41 42 43 44 45 41 H 0.000000 42 H 6.229289 0.000000 43 H 10.483638 7.612695 0.000000 44 H 5.817696 4.166434 9.289584 0.000000 45 H 11.665596 9.239132 2.263701 10.104036 0.000000 46 H 8.480442 7.944347 4.790730 7.364337 4.296943 47 H 13.213818 11.118538 4.708843 11.258228 2.454014 48 H 10.524153 10.091484 6.342834 8.897866 4.959071 46 47 48 46 H 0.000000 47 H 4.957895 0.000000 48 H 2.481050 4.304936 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741471 0.0625739 0.0595469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.7393875690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000273 -0.000331 0.000729 Rot= 1.000000 0.000037 -0.000016 0.000018 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2593. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2050 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2593. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2414 717. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610478 A.U. after 8 cycles NFock= 8 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 0.000011171 0.000008268 0.000025194 2 9 -0.000026151 -0.000003079 0.000019416 3 9 0.000041978 0.000006085 0.000008092 4 8 0.000055947 -0.000040589 0.000032720 5 7 -0.000073549 -0.000055784 -0.000137896 6 7 -0.000054795 0.000030062 -0.000008252 7 7 0.000060465 0.000032543 0.000004136 8 7 -0.000000284 -0.000011536 0.000050429 9 7 0.000039054 0.000019983 -0.000000908 10 6 -0.000012737 0.000082673 -0.000043613 11 6 0.000012809 -0.000084122 0.000040621 12 6 0.000048028 0.000037463 0.000050755 13 6 -0.000006231 -0.000026178 -0.000001766 14 6 -0.000002134 -0.000027250 -0.000036659 15 6 -0.000012822 -0.000025306 -0.000015572 16 6 -0.000063699 -0.000007201 -0.000015507 17 6 -0.000046226 0.000006598 -0.000044814 18 6 0.000014750 -0.000031472 0.000042339 19 6 0.000069766 -0.000001024 0.000065208 20 6 0.000031003 0.000014058 -0.000000998 21 6 -0.000002537 0.000077653 0.000107956 22 6 0.000011969 0.000001216 -0.000026719 23 6 -0.000068279 0.000000171 -0.000039116 24 6 0.000018216 -0.000012779 0.000046750 25 6 -0.000013474 -0.000054779 -0.000006259 26 6 0.000038710 -0.000003327 0.000049420 27 6 0.000038467 0.000042872 -0.000141545 28 6 0.000006502 -0.000029064 0.000078425 29 6 -0.000052194 0.000003635 -0.000037603 30 6 0.000018345 0.000022778 -0.000027738 31 6 -0.000098918 -0.000039210 0.000007028 32 1 0.000043727 0.000033047 -0.000030576 33 1 -0.000008345 0.000013883 0.000021485 34 1 -0.000006134 0.000006816 -0.000031094 35 1 0.000000847 -0.000004641 -0.000009553 36 1 0.000014409 0.000005696 0.000005282 37 1 -0.000014618 0.000013238 -0.000000831 38 1 -0.000026644 0.000018109 0.000017050 39 1 -0.000006391 0.000002175 0.000002863 40 1 -0.000014036 -0.000005664 0.000005413 41 1 -0.000010926 0.000002975 -0.000015877 42 1 0.000001332 -0.000010152 -0.000012426 43 1 0.000015951 -0.000011404 0.000004355 44 1 0.000006814 -0.000014264 0.000001853 45 1 0.000006502 0.000011048 -0.000006198 46 1 0.000030419 0.000006568 0.000005836 47 1 -0.000002922 -0.000007395 0.000017122 48 1 -0.000013135 0.000006610 -0.000018228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141545 RMS 0.000036693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127396 RMS 0.000023860 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= -2.06D-06 DEPred=-2.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.7192D-01 4.7388D-02 Trust test= 1.00D+00 RLast= 1.58D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00340 0.00402 0.00479 0.00693 0.00743 Eigenvalues --- 0.00968 0.01140 0.01267 0.01485 0.01644 Eigenvalues --- 0.01685 0.01694 0.01702 0.01784 0.01841 Eigenvalues --- 0.01974 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02156 0.02170 0.02171 0.02173 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02235 0.02261 Eigenvalues --- 0.02262 0.02273 0.02380 0.02496 0.02511 Eigenvalues --- 0.02555 0.02856 0.02899 0.03842 0.04819 Eigenvalues --- 0.04898 0.05231 0.05517 0.05604 0.05685 Eigenvalues --- 0.05821 0.06653 0.07518 0.09327 0.12800 Eigenvalues --- 0.14426 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16017 0.16068 0.16234 0.16854 Eigenvalues --- 0.17246 0.18660 0.19057 0.21916 0.22278 Eigenvalues --- 0.22507 0.23031 0.23269 0.23622 0.24039 Eigenvalues --- 0.24151 0.24453 0.24705 0.24946 0.24991 Eigenvalues --- 0.25000 0.25000 0.25094 0.25155 0.25602 Eigenvalues --- 0.26659 0.27339 0.28670 0.29141 0.29706 Eigenvalues --- 0.30574 0.31761 0.33034 0.33359 0.34425 Eigenvalues --- 0.34449 0.34485 0.34588 0.34784 0.35036 Eigenvalues --- 0.35310 0.35390 0.35402 0.35471 0.35487 Eigenvalues --- 0.35529 0.35610 0.35736 0.35839 0.35956 Eigenvalues --- 0.36153 0.39611 0.41140 0.41584 0.42270 Eigenvalues --- 0.42843 0.42938 0.44917 0.45513 0.46036 Eigenvalues --- 0.46426 0.46632 0.47298 0.47492 0.47572 Eigenvalues --- 0.47708 0.48037 0.48379 0.49250 0.52075 Eigenvalues --- 0.52718 0.53166 0.55148 0.56537 0.60063 Eigenvalues --- 0.62885 0.65208 1.26057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.31722350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72869 -0.30471 -0.20389 -0.14401 0.00277 RFO-DIIS coefs: -0.03006 -0.04878 Iteration 1 RMS(Cart)= 0.00323448 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30822 0.00003 -0.00050 0.00038 -0.00012 3.30811 R2 3.23658 0.00001 0.00009 0.00003 0.00011 3.23669 R3 2.55637 0.00001 -0.00012 0.00013 0.00000 2.55638 R4 2.53317 -0.00004 0.00016 -0.00023 -0.00007 2.53310 R5 2.65552 -0.00003 0.00030 -0.00029 0.00001 2.65553 R6 1.84665 0.00002 0.00010 -0.00003 0.00007 1.84672 R7 2.55360 -0.00002 0.00018 -0.00015 0.00004 2.55364 R8 2.73898 -0.00001 0.00029 -0.00029 0.00001 2.73899 R9 2.53683 0.00005 -0.00024 0.00026 0.00003 2.53686 R10 2.45368 0.00001 0.00007 -0.00007 -0.00000 2.45368 R11 2.60250 0.00006 -0.00015 0.00017 0.00002 2.60252 R12 2.50169 -0.00002 -0.00001 -0.00003 -0.00004 2.50165 R13 2.50167 -0.00004 0.00017 -0.00024 -0.00007 2.50160 R14 2.55739 0.00004 -0.00015 0.00015 -0.00000 2.55738 R15 2.19812 0.00004 -0.00006 0.00005 -0.00001 2.19810 R16 2.95186 0.00009 -0.00014 0.00045 0.00030 2.95216 R17 2.92378 0.00004 -0.00007 0.00007 0.00000 2.92378 R18 2.90061 0.00010 -0.00031 0.00058 0.00027 2.90089 R19 2.89338 0.00004 -0.00008 0.00023 0.00015 2.89353 R20 2.84528 0.00002 0.00009 0.00001 0.00009 2.84537 R21 2.06814 -0.00006 0.00013 -0.00022 -0.00010 2.06804 R22 2.06550 -0.00000 0.00001 0.00001 0.00002 2.06551 R23 2.05967 -0.00003 0.00013 -0.00016 -0.00003 2.05964 R24 2.63752 0.00006 0.00004 0.00013 0.00017 2.63769 R25 2.63991 0.00006 -0.00025 0.00027 0.00002 2.63993 R26 2.06152 0.00000 -0.00008 0.00005 -0.00002 2.06149 R27 2.06553 -0.00002 0.00008 -0.00011 -0.00003 2.06549 R28 2.06578 -0.00002 0.00004 -0.00007 -0.00003 2.06575 R29 2.61785 -0.00004 0.00003 -0.00013 -0.00010 2.61775 R30 2.62991 -0.00001 0.00014 -0.00011 0.00003 2.62994 R31 2.04870 -0.00001 0.00002 -0.00002 -0.00000 2.04870 R32 2.59589 -0.00002 0.00006 -0.00008 -0.00003 2.59587 R33 2.77825 0.00004 -0.00000 0.00013 0.00012 2.77837 R34 2.62135 0.00005 -0.00004 0.00014 0.00010 2.62146 R35 2.04732 0.00001 -0.00003 0.00006 0.00003 2.04735 R36 2.61976 0.00001 -0.00013 0.00009 -0.00004 2.61972 R37 2.04867 0.00002 -0.00005 0.00009 0.00004 2.04871 R38 2.04312 -0.00001 0.00008 -0.00006 0.00001 2.04314 R39 2.04209 0.00001 -0.00003 0.00006 0.00003 2.04212 R40 2.65192 0.00004 -0.00007 0.00010 0.00003 2.65195 R41 2.65097 0.00013 -0.00020 0.00042 0.00022 2.65119 R42 2.04362 -0.00001 0.00006 -0.00006 0.00000 2.04362 R43 2.61741 -0.00004 -0.00001 -0.00011 -0.00013 2.61728 R44 2.05037 -0.00001 0.00007 -0.00004 0.00003 2.05040 R45 2.61914 -0.00006 0.00011 -0.00021 -0.00010 2.61905 R46 2.04888 -0.00003 0.00005 -0.00011 -0.00006 2.04882 R47 2.65121 0.00008 -0.00010 0.00026 0.00016 2.65137 R48 2.04991 0.00001 0.00001 0.00003 0.00004 2.04995 R49 2.64921 0.00004 -0.00011 0.00014 0.00002 2.64923 R50 2.05010 0.00002 -0.00001 0.00007 0.00006 2.05017 R51 2.70043 -0.00006 0.00015 -0.00022 -0.00007 2.70036 A1 1.56261 0.00001 0.00014 -0.00005 0.00009 1.56270 A2 1.87131 -0.00005 -0.00003 -0.00044 -0.00047 1.87084 A3 2.09716 0.00001 0.00041 -0.00029 0.00012 2.09728 A4 1.90986 0.00004 -0.00020 0.00037 0.00017 1.91002 A5 2.27560 -0.00005 -0.00016 -0.00006 -0.00022 2.27538 A6 1.95744 0.00000 0.00005 0.00005 0.00010 1.95754 A7 1.79320 -0.00004 0.00048 -0.00054 -0.00006 1.79314 A8 1.79138 -0.00001 0.00048 -0.00026 0.00022 1.79160 A9 1.87363 -0.00002 0.00002 -0.00014 -0.00012 1.87351 A10 1.90502 -0.00001 0.00001 -0.00047 -0.00047 1.90455 A11 1.93170 0.00001 0.00010 0.00007 0.00018 1.93188 A12 1.91909 0.00001 0.00044 -0.00023 0.00021 1.91930 A13 1.90774 0.00001 -0.00030 0.00040 0.00010 1.90784 A14 1.92598 -0.00000 -0.00026 0.00035 0.00010 1.92608 A15 1.94155 -0.00000 -0.00020 0.00024 0.00004 1.94159 A16 1.97161 0.00001 0.00025 -0.00019 0.00006 1.97166 A17 1.85493 -0.00001 0.00023 -0.00028 -0.00005 1.85488 A18 1.91950 -0.00000 0.00021 -0.00006 0.00014 1.91964 A19 1.90030 0.00000 -0.00028 0.00031 0.00003 1.90034 A20 1.87236 -0.00000 -0.00023 -0.00001 -0.00025 1.87211 A21 1.94724 0.00001 0.00023 -0.00033 -0.00010 1.94714 A22 1.89230 -0.00000 0.00015 -0.00009 0.00006 1.89236 A23 1.87754 -0.00002 -0.00022 0.00008 -0.00014 1.87740 A24 1.89470 0.00001 -0.00003 0.00008 0.00005 1.89475 A25 1.94501 0.00000 -0.00013 0.00018 0.00004 1.94505 A26 1.90610 0.00000 0.00001 0.00009 0.00009 1.90620 A27 2.14878 0.00004 -0.00047 0.00042 -0.00005 2.14872 A28 2.10539 -0.00001 0.00028 -0.00020 0.00007 2.10546 A29 2.02900 -0.00003 0.00020 -0.00021 -0.00002 2.02899 A30 1.92443 0.00002 -0.00014 0.00012 -0.00002 1.92442 A31 1.93109 -0.00001 -0.00003 0.00000 -0.00002 1.93107 A32 1.92021 -0.00001 0.00010 -0.00011 -0.00001 1.92020 A33 1.89979 -0.00000 -0.00002 0.00003 0.00001 1.89980 A34 1.89649 0.00000 0.00004 0.00002 0.00006 1.89655 A35 1.89109 0.00000 0.00005 -0.00007 -0.00002 1.89107 A36 1.98163 -0.00002 -0.00002 -0.00007 -0.00009 1.98154 A37 2.10879 0.00003 0.00004 0.00011 0.00015 2.10895 A38 2.19240 -0.00001 -0.00002 -0.00004 -0.00006 2.19234 A39 2.08293 0.00003 -0.00013 0.00023 0.00010 2.08303 A40 2.04177 -0.00004 0.00029 -0.00035 -0.00006 2.04171 A41 2.15849 0.00001 -0.00016 0.00012 -0.00004 2.15845 A42 2.13440 0.00001 -0.00009 0.00011 0.00003 2.13443 A43 2.05534 -0.00000 0.00013 -0.00016 -0.00003 2.05531 A44 2.09342 -0.00001 -0.00004 0.00004 -0.00000 2.09342 A45 2.00013 -0.00000 0.00001 -0.00002 -0.00001 2.00012 A46 2.07643 0.00005 -0.00010 0.00024 0.00014 2.07657 A47 2.20662 -0.00005 0.00010 -0.00022 -0.00013 2.20649 A48 2.04887 0.00001 -0.00001 0.00004 0.00003 2.04891 A49 2.11068 0.00000 -0.00001 0.00007 0.00005 2.11074 A50 2.12363 -0.00001 0.00002 -0.00011 -0.00008 2.12354 A51 2.06696 -0.00000 -0.00004 0.00002 -0.00002 2.06694 A52 2.12140 0.00001 -0.00006 0.00010 0.00003 2.12143 A53 2.09483 -0.00000 0.00011 -0.00012 -0.00001 2.09481 A54 1.92771 -0.00002 -0.00015 -0.00009 -0.00024 1.92747 A55 2.14430 0.00000 0.00020 -0.00004 0.00016 2.14445 A56 2.21115 0.00002 -0.00005 0.00014 0.00009 2.21123 A57 1.92294 0.00001 -0.00017 0.00009 -0.00008 1.92286 A58 2.10670 0.00000 0.00006 0.00003 0.00010 2.10680 A59 2.25352 -0.00001 0.00011 -0.00012 -0.00001 2.25351 A60 2.06917 0.00000 -0.00011 0.00007 -0.00004 2.06913 A61 2.08537 -0.00000 0.00002 0.00001 0.00003 2.08540 A62 2.12864 0.00000 0.00010 -0.00008 0.00001 2.12865 A63 2.12594 -0.00007 0.00020 -0.00037 -0.00017 2.12577 A64 2.08502 0.00004 -0.00008 0.00019 0.00010 2.08513 A65 2.07222 0.00002 -0.00012 0.00019 0.00007 2.07229 A66 2.00259 0.00004 -0.00060 0.00052 -0.00008 2.00251 A67 2.12293 -0.00003 0.00033 -0.00038 -0.00005 2.12288 A68 2.15765 -0.00000 0.00027 -0.00014 0.00013 2.15778 A69 2.10988 -0.00002 0.00006 -0.00011 -0.00005 2.10983 A70 2.10077 0.00002 -0.00001 0.00009 0.00008 2.10085 A71 2.07250 0.00000 -0.00005 0.00002 -0.00002 2.07248 A72 2.11000 -0.00000 0.00001 -0.00005 -0.00003 2.10997 A73 2.07316 0.00002 -0.00002 0.00006 0.00003 2.07319 A74 2.10002 -0.00001 0.00001 -0.00001 -0.00000 2.10002 A75 2.09161 -0.00002 0.00013 -0.00014 -0.00001 2.09160 A76 2.09940 -0.00001 0.00002 -0.00007 -0.00005 2.09935 A77 2.09217 0.00003 -0.00015 0.00021 0.00006 2.09223 A78 2.09138 -0.00003 0.00015 -0.00020 -0.00005 2.09133 A79 2.09998 0.00000 -0.00005 0.00002 -0.00003 2.09995 A80 2.09183 0.00003 -0.00011 0.00019 0.00008 2.09191 A81 2.09127 0.00005 -0.00024 0.00032 0.00008 2.09135 A82 2.09500 -0.00002 0.00013 -0.00015 -0.00002 2.09499 A83 2.09691 -0.00003 0.00011 -0.00017 -0.00006 2.09685 A84 3.14144 -0.00003 0.00028 -0.00220 -0.00192 3.13952 A85 3.14146 -0.00002 0.00025 -0.00132 -0.00108 3.14038 D1 0.00677 -0.00001 0.00017 -0.00056 -0.00039 0.00637 D2 3.12092 -0.00001 0.00022 -0.00040 -0.00019 3.12074 D3 -0.00445 0.00000 0.00012 0.00015 0.00027 -0.00418 D4 3.13148 0.00001 0.00026 0.00036 0.00062 3.13210 D5 -2.79605 -0.00000 -0.00386 0.00131 -0.00255 -2.79860 D6 -0.71659 -0.00001 -0.00332 0.00069 -0.00263 -0.71922 D7 1.40639 -0.00001 -0.00357 0.00087 -0.00270 1.40369 D8 3.10924 -0.00001 0.00115 -0.00015 0.00100 3.11023 D9 0.00037 -0.00003 -0.00004 -0.00098 -0.00102 -0.00065 D10 -0.98877 -0.00000 0.00277 0.00011 0.00288 -0.98589 D11 1.09683 0.00001 0.00297 -0.00005 0.00292 1.09975 D12 -3.12705 0.00000 0.00294 0.00004 0.00298 -3.12407 D13 2.11230 0.00003 0.00423 0.00115 0.00538 2.11769 D14 -2.08528 0.00004 0.00443 0.00099 0.00542 -2.07986 D15 -0.02598 0.00003 0.00440 0.00108 0.00549 -0.02049 D16 -0.00544 0.00002 0.00017 0.00059 0.00076 -0.00469 D17 -3.13910 0.00001 -0.00008 0.00035 0.00027 -3.13883 D18 -3.10989 -0.00001 -0.00119 -0.00035 -0.00154 -3.11143 D19 0.03964 -0.00002 -0.00143 -0.00059 -0.00203 0.03761 D20 -0.00704 0.00001 -0.00041 0.00081 0.00040 -0.00664 D21 -3.11966 0.00001 -0.00046 0.00064 0.00018 -3.11948 D22 0.00356 -0.00001 0.00051 -0.00070 -0.00019 0.00337 D23 -3.13348 -0.00001 -0.00004 -0.00033 -0.00038 -3.13386 D24 0.00486 0.00003 -0.00011 0.00110 0.00099 0.00585 D25 -3.14147 0.00001 0.00008 0.00035 0.00043 -3.14104 D26 0.00780 -0.00000 -0.00021 0.00007 -0.00014 0.00766 D27 3.14108 0.00001 0.00005 0.00032 0.00037 3.14145 D28 -0.00801 -0.00002 0.00020 -0.00076 -0.00056 -0.00857 D29 3.13843 0.00000 0.00001 -0.00000 0.00001 3.13844 D30 -0.91603 -0.00002 -0.00078 -0.00019 -0.00097 -0.91700 D31 1.25261 -0.00001 -0.00048 -0.00023 -0.00070 1.25190 D32 -2.98201 -0.00002 -0.00048 -0.00053 -0.00100 -2.98301 D33 -2.98643 0.00000 -0.00105 0.00059 -0.00046 -2.98689 D34 -0.81779 0.00000 -0.00074 0.00055 -0.00019 -0.81798 D35 1.23078 0.00000 -0.00074 0.00025 -0.00049 1.23029 D36 1.18003 -0.00001 -0.00081 0.00004 -0.00077 1.17926 D37 -2.93451 -0.00000 -0.00051 0.00000 -0.00050 -2.93502 D38 -0.88594 -0.00001 -0.00051 -0.00030 -0.00080 -0.88675 D39 1.15907 0.00002 0.00043 0.00021 0.00065 1.15971 D40 -0.92512 0.00002 0.00013 0.00047 0.00060 -0.92452 D41 -3.02502 0.00001 0.00022 0.00021 0.00043 -3.02460 D42 -3.07314 -0.00000 0.00072 -0.00037 0.00035 -3.07279 D43 1.12586 -0.00001 0.00041 -0.00011 0.00030 1.12616 D44 -0.97404 -0.00001 0.00050 -0.00037 0.00013 -0.97391 D45 -0.96737 0.00001 0.00046 0.00020 0.00067 -0.96671 D46 -3.05156 0.00001 0.00016 0.00047 0.00062 -3.05094 D47 1.13173 0.00000 0.00025 0.00020 0.00045 1.13217 D48 -3.09574 0.00001 -0.00046 0.00058 0.00012 -3.09563 D49 0.05207 0.00000 -0.00020 -0.00003 -0.00023 0.05183 D50 1.12739 0.00002 -0.00037 0.00046 0.00010 1.12749 D51 -2.00798 0.00001 -0.00011 -0.00015 -0.00026 -2.00824 D52 -0.98515 -0.00000 -0.00055 0.00026 -0.00029 -0.98544 D53 2.16266 -0.00001 -0.00029 -0.00034 -0.00064 2.16202 D54 1.12610 0.00001 0.00046 0.00038 0.00084 1.12694 D55 -0.97653 0.00000 0.00059 0.00027 0.00086 -0.97567 D56 -3.06556 0.00001 0.00049 0.00042 0.00090 -3.06466 D57 -1.07172 -0.00000 0.00013 0.00050 0.00063 -1.07109 D58 3.10884 -0.00001 0.00026 0.00039 0.00065 3.10948 D59 1.01980 0.00000 0.00016 0.00054 0.00069 1.02049 D60 -3.11863 0.00000 0.00046 0.00037 0.00083 -3.11781 D61 1.06193 -0.00000 0.00059 0.00025 0.00084 1.06277 D62 -1.02711 0.00001 0.00048 0.00040 0.00089 -1.02622 D63 1.93608 -0.00001 -0.00123 -0.00031 -0.00153 1.93454 D64 -1.23646 -0.00000 -0.00117 -0.00013 -0.00130 -1.23776 D65 -2.16644 -0.00000 -0.00115 -0.00018 -0.00133 -2.16777 D66 0.94421 -0.00000 -0.00110 -0.00000 -0.00110 0.94311 D67 -0.10221 -0.00000 -0.00151 0.00016 -0.00135 -0.10356 D68 3.00844 0.00000 -0.00145 0.00033 -0.00112 3.00732 D69 0.00004 0.00000 -0.00010 -0.00011 -0.00021 -0.00017 D70 -3.14068 -0.00000 -0.00006 -0.00021 -0.00026 -3.14095 D71 3.13567 0.00001 -0.00035 0.00047 0.00013 3.13580 D72 -0.00506 0.00000 -0.00030 0.00038 0.00008 -0.00498 D73 3.14006 0.00000 -0.00007 0.00026 0.00020 3.14026 D74 0.00701 0.00000 0.00003 0.00017 0.00020 0.00721 D75 0.00427 -0.00000 0.00018 -0.00031 -0.00013 0.00414 D76 -3.12877 -0.00000 0.00027 -0.00040 -0.00013 -3.12890 D77 -3.13856 -0.00001 0.00024 -0.00029 -0.00005 -3.13861 D78 0.00310 -0.00000 0.00012 -0.00019 -0.00007 0.00303 D79 0.00219 -0.00000 0.00020 -0.00019 0.00000 0.00219 D80 -3.13934 -0.00000 0.00008 -0.00009 -0.00002 -3.13936 D81 -0.00075 0.00000 0.00004 0.00006 0.00010 -0.00065 D82 -3.14116 0.00000 -0.00008 0.00012 0.00004 -3.14112 D83 3.13211 0.00000 -0.00005 0.00016 0.00010 3.13222 D84 -0.00830 0.00000 -0.00018 0.00022 0.00004 -0.00825 D85 0.00159 0.00000 -0.00038 0.00027 -0.00011 0.00149 D86 -3.13372 -0.00000 -0.00053 0.00003 -0.00050 -3.13422 D87 3.13824 -0.00000 0.00023 -0.00013 0.00010 3.13833 D88 0.00292 -0.00001 0.00007 -0.00037 -0.00030 0.00262 D89 -3.03602 -0.00002 -0.00229 -0.00101 -0.00330 -3.03933 D90 0.10612 -0.00002 -0.00218 -0.00100 -0.00318 0.10294 D91 0.11072 -0.00002 -0.00292 -0.00060 -0.00352 0.10720 D92 -3.03033 -0.00002 -0.00281 -0.00058 -0.00339 -3.03372 D93 -3.14149 -0.00000 0.00016 -0.00012 0.00004 -3.14146 D94 0.00171 -0.00000 0.00004 -0.00008 -0.00004 0.00168 D95 0.00003 -0.00000 0.00028 -0.00021 0.00006 0.00010 D96 -3.13994 -0.00000 0.00016 -0.00018 -0.00001 -3.13996 D97 3.14083 0.00000 -0.00027 0.00018 -0.00009 3.14073 D98 -0.00239 0.00000 -0.00016 0.00014 -0.00002 -0.00241 D99 -0.00193 0.00000 -0.00015 0.00012 -0.00003 -0.00196 D100 3.13803 0.00000 -0.00004 0.00008 0.00005 3.13808 D101 -3.13592 -0.00000 -0.00003 -0.00008 -0.00011 -3.13603 D102 0.01377 -0.00001 -0.00015 -0.00019 -0.00035 0.01343 D103 0.00512 -0.00000 -0.00014 -0.00009 -0.00023 0.00489 D104 -3.12837 -0.00001 -0.00026 -0.00021 -0.00047 -3.12884 D105 3.13697 0.00000 -0.00001 0.00009 0.00008 3.13705 D106 -0.00260 0.00000 0.00001 0.00005 0.00006 -0.00254 D107 -0.00409 0.00000 0.00010 0.00011 0.00020 -0.00389 D108 3.13952 0.00000 0.00012 0.00006 0.00018 3.13970 D109 -0.00267 0.00000 0.00009 0.00002 0.00011 -0.00256 D110 -3.14035 -0.00000 -0.00001 -0.00001 -0.00002 -3.14037 D111 3.13095 0.00000 0.00021 0.00013 0.00034 3.13129 D112 -0.00673 0.00000 0.00011 0.00010 0.00021 -0.00652 D113 0.00062 -0.00000 -0.00001 -0.00004 -0.00005 0.00058 D114 -3.13966 -0.00000 -0.00002 -0.00003 -0.00005 -3.13970 D115 3.14016 -0.00000 -0.00003 0.00001 -0.00003 3.14014 D116 -0.00011 0.00000 -0.00005 0.00002 -0.00003 -0.00014 D117 -0.00089 0.00000 -0.00000 0.00005 0.00005 -0.00084 D118 -3.14089 -0.00000 -0.00007 0.00002 -0.00006 -3.14095 D119 3.13681 0.00000 0.00011 0.00008 0.00018 3.13699 D120 -0.00320 0.00000 0.00004 0.00005 0.00008 -0.00312 D121 0.00190 -0.00000 -0.00004 -0.00004 -0.00008 0.00183 D122 -3.14128 0.00000 0.00003 -0.00001 0.00002 -3.14126 D123 -3.14100 -0.00000 -0.00002 -0.00005 -0.00008 -3.14107 D124 -0.00099 -0.00000 0.00005 -0.00002 0.00002 -0.00097 Item Value Threshold Converged? Maximum Force 0.000127 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.018035 0.000006 NO RMS Displacement 0.003233 0.000004 NO Predicted change in Energy=-6.277160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748568 -1.716166 2.573843 2 9 0 -3.567977 -1.113742 1.745560 3 9 0 -7.012490 -1.112877 -1.421186 4 8 0 -0.870983 0.268390 -1.267517 5 7 0 -2.117103 2.043141 0.707263 6 7 0 1.546829 -1.023348 0.239663 7 7 0 -1.807763 2.735474 -0.411248 8 7 0 -3.472655 3.763041 0.709213 9 7 0 8.643389 0.969770 -1.661713 10 6 0 -1.557966 -0.217218 -0.141924 11 6 0 -0.888657 -1.568914 0.264844 12 6 0 -1.427238 0.805348 1.011808 13 6 0 -3.036700 -0.462400 -0.473155 14 6 0 -0.805985 -2.527640 -0.926184 15 6 0 0.475561 -1.388547 0.876007 16 6 0 -3.968306 -0.894783 0.472061 17 6 0 -3.518310 -0.263468 -1.769326 18 6 0 2.648976 -0.973266 1.063939 19 6 0 -5.304764 -1.120313 0.185792 20 6 0 -4.851195 -0.476670 -2.108160 21 6 0 -3.111241 2.667475 1.358465 22 6 0 2.401825 -1.317313 2.370664 23 6 0 -5.723810 -0.901932 -1.118460 24 6 0 3.943603 -0.566302 0.498287 25 6 0 -2.651195 3.754830 -0.366233 26 6 0 5.126548 -0.610399 1.252009 27 6 0 4.006587 -0.119724 -0.830194 28 6 0 6.335043 -0.216284 0.702047 29 6 0 5.210362 0.276052 -1.391546 30 6 0 6.384473 0.231151 -0.626820 31 6 0 7.629225 0.638014 -1.198665 32 1 0 -1.532123 -2.011300 1.031572 33 1 0 -0.367590 1.028096 1.160896 34 1 0 -1.845761 0.415126 1.939427 35 1 0 -0.149327 -2.118772 -1.695391 36 1 0 -1.796498 -2.691786 -1.358176 37 1 0 -0.407349 -3.492754 -0.602739 38 1 0 -1.060274 1.225024 -1.330926 39 1 0 -2.812819 0.060825 -2.525927 40 1 0 -5.990550 -1.454126 0.955239 41 1 0 -5.211936 -0.318899 -3.118265 42 1 0 -3.527219 2.299297 2.286021 43 1 0 3.084893 -1.352501 3.207306 44 1 0 -2.664168 4.514650 -1.135656 45 1 0 5.110364 -0.962512 2.278181 46 1 0 3.093471 -0.087002 -1.413814 47 1 0 7.243768 -0.255417 1.293188 48 1 0 5.248062 0.621484 -2.419295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436387 0.000000 3 F 8.749756 4.678990 0.000000 4 O 4.617083 4.273488 6.296795 0.000000 5 N 5.082182 3.626156 6.201255 2.932969 0.000000 6 N 2.562345 5.332648 8.719425 3.128257 4.800666 7 N 5.938240 4.750436 6.551256 2.774393 1.351327 8 N 7.163608 4.986593 6.390900 4.784217 2.189881 9 N 9.353201 12.847879 15.795626 9.548329 11.070337 10 C 3.865532 2.899396 5.673671 1.405247 2.478502 11 C 2.834372 3.094909 6.368045 2.392515 3.840801 12 C 3.678603 2.967164 6.387025 2.406879 1.449411 13 C 5.018404 2.372593 4.138694 2.419792 2.918352 14 C 3.914756 4.094621 6.384926 2.817538 5.027844 15 C 1.750575 4.145099 7.837347 3.025445 4.304284 16 C 5.228868 1.352777 3.591518 3.737983 3.480470 17 C 6.259369 3.616609 3.612754 2.746457 3.662966 18 C 2.538358 6.255785 9.976937 4.400853 5.651676 19 C 6.534574 2.334384 2.344944 4.868164 4.521124 20 C 7.403705 4.111407 2.355396 4.135684 4.663830 21 C 5.965868 3.828322 6.102234 4.203587 1.342449 22 C 1.712783 6.005892 10.151318 5.144132 5.871990 23 C 7.495850 3.590974 1.340461 4.994177 5.001506 24 C 3.979745 7.634083 11.136386 5.195673 6.601895 25 C 7.080554 5.385458 6.620301 4.017055 2.089864 26 C 4.704963 8.723056 12.440044 6.564347 7.733595 27 C 4.975016 8.062048 11.079517 4.912492 6.673930 28 C 6.079636 9.998208 13.545060 7.486047 8.748931 29 C 6.292920 9.425084 12.301550 6.082615 7.824279 30 C 6.767548 10.319311 13.487626 7.283785 8.794309 31 C 8.192522 11.709588 14.747711 8.508520 10.029848 32 H 2.768981 2.336684 6.071046 3.304528 4.109242 33 H 3.282255 3.895097 7.443494 2.593789 2.072895 34 H 3.416933 2.311072 6.350087 3.355028 2.059681 35 H 4.381172 4.953523 6.941903 2.530298 5.192918 36 H 4.784346 3.906602 5.450091 3.102812 5.175747 37 H 3.818781 4.600411 7.068349 3.847479 5.940160 38 H 5.212459 4.606861 6.395530 0.977241 2.437297 39 H 6.469067 4.493938 4.498363 2.323232 3.855791 40 H 6.935724 2.570862 2.609254 5.841034 5.224554 41 H 8.359429 5.195303 2.598552 4.755423 5.458195 42 H 5.872745 3.455806 6.126453 4.879324 2.132257 43 H 2.447844 6.815746 11.110243 6.188722 6.696369 44 H 8.014375 6.387258 7.117477 4.611249 3.131132 45 H 4.436291 8.695986 12.675627 7.061417 7.983609 46 H 4.904503 7.443838 10.157899 3.983039 6.015526 47 H 6.779490 10.855192 14.537674 8.525301 9.656737 48 H 7.116282 9.903513 12.422776 6.236504 8.126631 6 7 8 9 10 6 N 0.000000 7 N 5.079933 0.000000 8 N 6.951633 2.254592 0.000000 9 N 7.612419 10.672767 12.657889 0.000000 10 C 3.230357 2.975454 4.498102 10.382020 0.000000 11 C 2.495970 4.453045 5.941738 10.050693 1.562215 12 C 3.575669 2.428019 3.608772 10.420762 1.547200 13 C 4.672419 3.426444 4.409354 11.827436 1.535083 14 C 3.026190 5.382294 7.025547 10.102651 2.553153 15 C 1.298429 4.886527 6.492695 8.872153 2.558013 16 C 5.521526 4.315895 4.690121 12.926113 2.577947 17 C 5.501735 3.709987 4.728426 12.224540 2.548240 18 C 1.377196 5.982764 7.748083 6.865679 4.441180 19 C 6.852491 5.239520 5.241922 14.224370 3.868007 20 C 6.837092 4.739183 5.273814 13.579223 3.844314 21 C 6.047438 2.198991 1.323787 12.254591 3.603510 22 C 2.314865 6.471843 7.942287 7.774827 4.816976 23 C 7.397394 5.391317 5.492728 14.498786 4.333211 24 C 2.453631 6.693818 8.590028 5.395656 5.549684 25 C 6.389171 1.323816 1.353310 11.704805 4.125849 26 C 3.742962 7.876926 9.662706 4.832688 6.839618 27 C 2.830467 6.491098 8.566487 4.835116 5.607805 28 C 4.877720 8.732560 10.584234 3.510348 7.938003 29 C 4.215538 7.500922 9.589946 3.512820 6.900372 30 C 5.072215 8.569180 10.555671 2.592154 7.969849 31 C 6.467183 9.699285 11.690061 1.163187 9.287228 32 H 3.329131 4.968860 6.100212 10.939909 2.143943 33 H 2.953318 2.731460 4.162375 9.442895 2.159893 34 H 4.058087 3.303200 3.920299 11.103967 2.194244 35 H 2.796664 5.288018 7.170937 9.319447 2.830800 36 H 4.063817 5.509260 6.982004 11.067537 2.767608 37 H 3.259819 6.386600 7.985229 10.146498 3.502201 38 H 3.784034 1.919898 4.052564 9.712654 1.934292 39 H 5.275457 3.554681 4.960637 11.524658 2.708401 40 H 7.583515 6.075832 5.798203 15.062400 4.730910 41 H 7.579764 5.314652 5.859771 13.991148 4.713856 42 H 6.401055 3.228318 2.152173 12.863745 4.013193 43 H 3.358703 7.331000 8.683932 7.745783 5.836296 44 H 7.091785 2.103250 2.149908 11.861861 4.960016 45 H 4.105854 8.292685 9.922738 5.633714 7.132952 46 H 2.450068 5.744006 7.902156 5.655069 4.823953 47 H 5.844206 9.684046 11.459963 3.491628 8.918045 48 H 4.845065 7.634519 9.783038 3.496209 7.225778 11 12 13 14 15 11 C 0.000000 12 C 2.546595 0.000000 13 C 2.526480 2.530349 0.000000 14 C 1.531188 3.905199 3.073522 0.000000 15 C 1.505704 2.907278 3.874786 2.487526 0.000000 16 C 3.159372 3.104641 1.395808 3.823818 4.489424 17 C 3.571710 3.640008 1.396991 3.632364 4.920834 18 C 3.675350 4.447663 5.911899 4.279419 2.220700 19 C 4.439538 4.407457 2.451770 4.843147 5.827565 20 C 4.746140 4.806376 2.442506 4.686924 6.173419 21 C 4.907431 2.534473 3.627190 6.125606 5.435921 22 C 3.914723 4.584093 6.196430 4.756485 2.439174 23 C 5.073175 5.090519 2.798244 5.183136 6.530460 24 C 4.940695 5.566962 7.048342 5.332406 3.584142 25 C 5.643319 3.478004 4.236163 6.571740 6.146064 26 C 6.170570 6.709258 8.344861 6.604187 4.730599 27 C 5.221368 5.811643 7.060651 5.382205 4.121794 28 C 7.362242 7.835349 9.448346 7.680351 5.978126 29 C 6.583735 7.079125 8.330833 6.653848 5.507361 30 C 7.545443 8.002352 9.447916 7.707349 6.308498 31 C 8.920017 9.323826 10.747057 9.013789 7.719205 32 H 1.094362 2.818669 2.631928 2.150975 2.107800 33 H 2.796226 1.093022 3.466388 4.146245 2.575311 34 H 2.767073 1.089913 2.830007 4.237066 3.126121 35 H 2.165980 4.184789 3.546033 1.090895 2.745141 36 H 2.172374 4.240651 2.700282 1.093013 3.442711 37 H 2.164606 4.703256 4.014140 1.093148 2.719175 38 H 3.222114 2.408151 2.736682 3.782984 3.749680 39 H 3.761230 3.871656 2.130202 3.645094 4.948462 40 H 5.149674 5.092371 3.427691 5.618888 6.466929 41 H 5.630160 5.713613 3.427660 5.394085 7.031784 42 H 5.100022 2.874964 3.934543 6.404896 5.622329 43 H 4.949143 5.462220 7.198053 5.797036 3.499267 44 H 6.490268 4.460999 5.034750 7.286327 6.982293 45 H 6.356847 6.889795 8.613629 6.908022 4.860966 46 H 4.568511 5.207374 6.213272 4.626041 3.713590 47 H 8.301753 8.740180 10.433160 8.653735 6.875074 48 H 7.047110 7.507723 8.579018 6.985546 6.138078 16 17 18 19 20 16 C 0.000000 17 C 2.371682 0.000000 18 C 6.644163 6.823975 0.000000 19 C 1.385256 2.783539 8.003421 0.000000 20 C 2.758958 1.391705 8.158516 2.425328 0.000000 21 C 3.769610 4.305719 6.820692 4.531451 4.993053 22 C 6.660466 7.300556 1.373675 8.012740 8.565795 23 C 2.368883 2.386523 8.652833 1.387214 1.386294 24 C 7.918769 7.804738 1.470252 9.270215 9.173335 25 C 4.904735 4.343648 7.245144 5.577919 5.077391 26 C 9.132665 9.164191 2.511056 10.498052 10.529196 27 C 8.117605 7.584637 2.481811 9.419909 8.956613 28 C 10.328226 10.158666 3.780354 11.686270 11.536766 29 C 9.438847 8.753486 3.761768 10.724072 10.115090 30 C 10.471643 9.980736 4.273549 11.795129 11.354981 31 C 11.817086 11.198477 5.702498 13.126177 12.563064 32 H 2.737636 3.852907 4.308150 3.967622 4.819672 33 H 4.139699 4.492369 3.621398 5.471944 5.749239 34 H 2.893825 4.124653 4.785057 4.171033 5.119658 35 H 4.558574 3.846773 4.093481 5.578019 4.997442 36 H 3.360913 3.005064 5.346232 4.142619 3.847126 37 H 4.537076 4.633281 4.297298 5.498630 5.577707 38 H 4.025046 2.906845 4.932180 5.081017 4.227403 39 H 3.352055 1.084126 6.617227 3.867596 2.149048 40 H 2.153090 3.866897 8.653581 1.083412 3.411446 41 H 3.843006 2.165889 8.928212 3.401128 1.084130 42 H 3.699616 4.797258 7.095670 4.389119 5.363556 43 H 7.578832 8.339974 2.219879 8.920191 9.591806 44 H 5.792020 4.895049 7.948895 6.361743 5.535533 45 H 9.256830 9.556412 2.744618 10.624401 10.895351 46 H 7.353756 6.623683 2.668764 8.611436 7.984464 47 H 11.260268 11.189343 4.656176 12.626956 12.566075 48 H 9.777548 8.834868 4.629405 11.008291 10.163549 21 22 23 24 25 21 C 0.000000 22 C 6.877280 0.000000 23 C 5.069650 8.852824 0.000000 24 C 7.808204 2.539073 9.807416 0.000000 25 C 2.090112 7.664872 5.629586 7.931642 0.000000 26 C 8.866620 3.029064 11.110103 1.403353 9.064614 27 C 7.951238 3.775576 9.766043 1.402948 7.717091 28 C 9.898446 4.412114 12.214758 2.425493 9.882482 29 C 9.084633 4.957915 11.000834 2.426048 8.657786 30 C 10.002280 5.219591 12.171118 2.803505 9.701934 31 C 11.225651 6.624887 13.441779 4.232474 10.774717 32 H 4.948879 4.213163 4.839791 5.688233 6.037751 33 H 3.202221 3.825460 6.132664 4.644087 3.870666 34 H 2.648024 4.607526 5.111222 6.046223 4.137441 35 H 6.403681 4.866572 5.734842 4.896373 6.521135 36 H 6.150639 5.780947 4.322594 6.396319 6.578245 37 H 7.007552 4.633049 5.936589 5.357907 7.590669 38 H 3.676949 5.670219 5.130073 5.620824 3.140315 39 H 4.687450 7.284805 3.373683 7.428889 4.282065 40 H 5.043868 8.511999 2.162474 9.984210 6.326990 41 H 5.776890 9.438990 2.145032 9.847058 5.543134 42 H 1.081181 6.945545 5.163659 8.198831 3.149674 43 H 7.613836 1.080643 9.823875 2.948605 8.470993 44 H 3.135693 8.483534 6.221018 8.494026 1.081436 45 H 9.034239 2.733243 11.354302 2.164794 9.459812 46 H 7.332880 4.039098 8.859785 2.146761 6.989870 47 H 10.759822 5.072769 13.205761 3.408754 10.804909 48 H 9.398697 5.899466 11.153249 3.409506 8.742493 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.385007 2.789049 0.000000 29 C 2.789480 1.385939 2.427022 0.000000 30 C 2.412587 2.412222 1.403043 1.401912 0.000000 31 C 3.718565 3.719334 2.453047 2.453389 1.428969 32 H 6.808012 6.141788 8.076075 7.520944 8.393530 33 H 5.733979 4.941190 6.832592 6.180136 7.030036 34 H 7.080772 6.496679 8.297912 7.804075 8.623005 35 H 6.228741 4.692162 7.170372 5.878246 7.025278 36 H 7.685948 6.369464 8.746119 7.609551 8.718184 37 H 6.509384 5.559848 7.609046 6.810639 7.745767 38 H 6.951050 5.266134 7.803914 6.342327 7.543726 39 H 8.817987 7.029396 9.704637 8.105836 9.392859 40 H 11.153019 10.242615 12.390182 11.574168 12.589053 41 H 11.228023 9.500322 12.162978 10.581107 11.873776 42 H 9.188209 8.504157 10.300550 9.693469 10.535820 43 H 2.922714 4.320957 4.258026 5.321582 5.300538 44 H 9.626127 8.128327 10.331732 8.946475 10.024229 45 H 1.085023 3.404499 2.130937 3.874395 3.389279 46 H 3.393222 1.084188 3.873160 2.147914 3.398717 47 H 2.147167 3.873823 1.084786 3.409545 2.159066 48 H 3.874373 2.148462 3.409715 1.084902 2.157951 31 32 33 34 35 31 C 0.000000 32 H 9.794036 0.000000 33 H 8.346781 3.257420 0.000000 34 H 9.983619 2.609619 1.779559 0.000000 35 H 8.267556 3.059412 4.255442 4.744515 0.000000 36 H 9.997863 2.498770 4.714342 4.530951 1.776297 37 H 9.055656 2.476045 4.852842 4.878849 1.774342 38 H 8.710309 4.034579 2.593793 3.459498 3.484771 39 H 10.541872 4.311576 4.528512 4.582589 3.540426 40 H 13.946851 4.493756 6.149910 4.652098 6.448835 41 H 13.019062 5.798827 6.602522 6.119655 5.558248 42 H 11.805471 4.912768 3.586797 2.549025 6.839673 43 H 6.635185 5.146326 4.666334 5.389190 5.923157 44 H 10.999374 6.968961 4.764921 5.189606 7.116179 45 H 4.582008 6.839344 5.934545 7.099318 6.692575 46 H 4.598370 5.574850 4.455504 5.991024 3.837071 47 H 2.675094 8.953649 7.719953 9.137110 8.189112 48 H 2.675845 8.050525 6.672230 8.328467 6.096298 36 37 38 39 40 36 H 0.000000 37 H 1.772560 0.000000 38 H 3.985494 4.818091 0.000000 39 H 3.158071 4.702431 2.419670 0.000000 40 H 4.947097 6.144545 6.059044 4.950916 0.000000 41 H 4.515940 6.283731 4.776460 2.500163 4.299815 42 H 6.417669 7.185150 4.508013 5.354995 4.682645 43 H 6.816545 5.594005 6.664953 8.345685 9.351246 44 H 7.261892 8.336411 3.665002 4.668138 7.145834 45 H 7.994888 6.719151 7.475810 9.322205 11.190271 46 H 5.540739 4.951034 4.356820 6.011897 9.486879 47 H 9.730983 8.521413 8.833731 10.761997 13.292791 48 H 7.856816 7.225684 6.429924 8.081059 11.916461 41 42 43 44 45 41 H 0.000000 42 H 6.236949 0.000000 43 H 10.484205 7.609495 0.000000 44 H 5.812491 4.166595 9.291742 0.000000 45 H 11.665579 9.232946 2.262277 10.104303 0.000000 46 H 8.481669 7.950895 4.791274 7.375837 4.297115 47 H 13.213989 11.114245 4.707831 11.261439 2.453896 48 H 10.525419 10.097555 6.343071 8.911109 4.959262 46 47 48 46 H 0.000000 47 H 4.957942 0.000000 48 H 2.480969 4.305151 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741565 0.0625423 0.0595380 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5607944214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000012 -0.000112 -0.000028 Rot= 1.000000 -0.000040 0.000011 0.000014 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 3502 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2262 2130. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610544 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000033787 -0.000032173 0.000066307 2 9 -0.000000631 0.000006169 -0.000001706 3 9 0.000013857 -0.000000928 -0.000002273 4 8 0.000004931 -0.000093000 -0.000004945 5 7 0.000017600 -0.000041475 -0.000052929 6 7 -0.000009480 0.000005055 -0.000048697 7 7 -0.000055600 -0.000035789 0.000024534 8 7 -0.000100131 0.000054428 0.000007924 9 7 0.000028611 0.000004124 -0.000088247 10 6 0.000027015 0.000044327 -0.000061975 11 6 -0.000010489 -0.000028423 0.000039741 12 6 0.000024752 -0.000007935 0.000054286 13 6 0.000008956 -0.000022653 0.000068862 14 6 0.000005022 0.000023137 0.000009022 15 6 -0.000002758 0.000028271 -0.000057301 16 6 0.000001330 0.000013652 -0.000034530 17 6 -0.000022973 -0.000006022 -0.000024510 18 6 0.000026311 -0.000010685 0.000009841 19 6 0.000017967 -0.000007458 0.000019104 20 6 0.000037988 0.000019898 -0.000011610 21 6 0.000029512 0.000063165 -0.000021835 22 6 -0.000036349 0.000003349 -0.000020208 23 6 -0.000040407 -0.000001149 0.000011302 24 6 -0.000029544 0.000004571 -0.000001363 25 6 0.000048671 0.000002275 0.000076442 26 6 -0.000008395 -0.000009841 0.000035974 27 6 0.000007478 -0.000003269 -0.000018838 28 6 0.000071535 0.000001225 0.000010947 29 6 -0.000022274 0.000005509 -0.000034237 30 6 -0.000023597 -0.000004463 -0.000071123 31 6 -0.000029872 -0.000000546 0.000173526 32 1 -0.000000236 0.000015647 -0.000021058 33 1 -0.000001234 -0.000010892 0.000019226 34 1 -0.000005830 0.000002250 -0.000007467 35 1 0.000004591 -0.000003441 -0.000017793 36 1 0.000005361 0.000006396 0.000004837 37 1 -0.000002254 0.000007563 0.000001795 38 1 -0.000002356 0.000025804 -0.000002007 39 1 -0.000007941 -0.000002278 -0.000005509 40 1 -0.000003622 -0.000001205 0.000000768 41 1 -0.000002930 0.000002850 -0.000004025 42 1 0.000011284 -0.000012678 -0.000019520 43 1 -0.000009368 -0.000008295 0.000002382 44 1 -0.000001073 -0.000007636 0.000011753 45 1 0.000008874 0.000013890 -0.000020650 46 1 0.000006776 0.000003532 0.000002937 47 1 -0.000007852 -0.000003333 -0.000002328 48 1 -0.000005014 -0.000001519 0.000005174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173526 RMS 0.000031875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137604 RMS 0.000021562 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= -6.55D-07 DEPred=-6.28D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.49D-02 DXMaxT set to 3.40D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00183 0.00348 0.00406 0.00687 0.00731 Eigenvalues --- 0.00970 0.01137 0.01267 0.01483 0.01602 Eigenvalues --- 0.01683 0.01694 0.01783 0.01811 0.01969 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02149 Eigenvalues --- 0.02167 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02224 0.02233 0.02252 0.02261 Eigenvalues --- 0.02272 0.02315 0.02384 0.02499 0.02515 Eigenvalues --- 0.02664 0.02872 0.03599 0.03953 0.04821 Eigenvalues --- 0.04921 0.05316 0.05603 0.05685 0.05713 Eigenvalues --- 0.05821 0.06631 0.07790 0.09337 0.12799 Eigenvalues --- 0.14517 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16014 0.16065 0.16074 0.16212 0.17001 Eigenvalues --- 0.17500 0.18710 0.19341 0.21903 0.22281 Eigenvalues --- 0.22571 0.23026 0.23255 0.23626 0.24123 Eigenvalues --- 0.24167 0.24641 0.24734 0.24943 0.24991 Eigenvalues --- 0.25000 0.25088 0.25128 0.25189 0.25859 Eigenvalues --- 0.26672 0.27494 0.28714 0.29295 0.29741 Eigenvalues --- 0.31682 0.32162 0.33127 0.33894 0.34423 Eigenvalues --- 0.34448 0.34482 0.34585 0.34825 0.35096 Eigenvalues --- 0.35389 0.35399 0.35442 0.35475 0.35488 Eigenvalues --- 0.35542 0.35611 0.35737 0.35846 0.35959 Eigenvalues --- 0.36734 0.40039 0.41202 0.41586 0.42260 Eigenvalues --- 0.42849 0.43047 0.44773 0.45777 0.45914 Eigenvalues --- 0.46566 0.46625 0.47208 0.47497 0.47506 Eigenvalues --- 0.47863 0.48051 0.48401 0.49164 0.52477 Eigenvalues --- 0.52716 0.53360 0.55187 0.56508 0.60707 Eigenvalues --- 0.62926 0.65576 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.56949357D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89165 0.85160 -0.43377 -0.19575 -0.09859 RFO-DIIS coefs: 0.02620 -0.01882 -0.02252 Iteration 1 RMS(Cart)= 0.00200096 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30811 0.00005 -0.00028 0.00022 -0.00006 3.30805 R2 3.23669 -0.00003 0.00016 -0.00013 0.00003 3.23672 R3 2.55638 -0.00000 -0.00001 0.00000 -0.00001 2.55637 R4 2.53310 -0.00001 0.00000 -0.00002 -0.00002 2.53308 R5 2.65553 -0.00002 0.00018 -0.00016 0.00002 2.65556 R6 1.84672 0.00002 0.00007 -0.00002 0.00005 1.84677 R7 2.55364 -0.00007 0.00023 -0.00025 -0.00002 2.55362 R8 2.73899 0.00005 0.00016 -0.00008 0.00008 2.73907 R9 2.53686 0.00004 -0.00016 0.00017 0.00001 2.53687 R10 2.45368 0.00002 -0.00004 0.00005 0.00000 2.45368 R11 2.60252 0.00002 -0.00011 0.00009 -0.00002 2.60251 R12 2.50165 0.00002 -0.00001 0.00002 0.00000 2.50165 R13 2.50160 0.00001 0.00010 -0.00012 -0.00002 2.50158 R14 2.55738 -0.00000 -0.00013 0.00009 -0.00004 2.55735 R15 2.19810 0.00006 -0.00007 0.00007 -0.00000 2.19810 R16 2.95216 -0.00002 0.00008 -0.00004 0.00004 2.95219 R17 2.92378 0.00005 -0.00003 0.00006 0.00003 2.92382 R18 2.90089 -0.00000 -0.00024 0.00028 0.00003 2.90092 R19 2.89353 -0.00002 -0.00002 0.00003 0.00001 2.89353 R20 2.84537 -0.00002 0.00008 -0.00006 0.00002 2.84539 R21 2.06804 -0.00002 0.00012 -0.00013 -0.00001 2.06803 R22 2.06551 -0.00000 0.00001 0.00001 0.00001 2.06552 R23 2.05964 -0.00001 0.00012 -0.00011 0.00001 2.05964 R24 2.63769 -0.00003 -0.00002 0.00006 0.00004 2.63774 R25 2.63993 0.00003 -0.00018 0.00016 -0.00002 2.63991 R26 2.06149 0.00001 -0.00008 0.00007 -0.00001 2.06148 R27 2.06549 -0.00001 0.00006 -0.00007 -0.00001 2.06549 R28 2.06575 -0.00001 0.00003 -0.00004 -0.00001 2.06574 R29 2.61775 -0.00001 -0.00000 -0.00003 -0.00004 2.61772 R30 2.62994 -0.00002 0.00008 -0.00006 0.00002 2.62996 R31 2.04870 -0.00000 0.00002 -0.00002 0.00000 2.04870 R32 2.59587 0.00001 0.00001 -0.00001 0.00001 2.59588 R33 2.77837 -0.00000 0.00001 0.00002 0.00004 2.77841 R34 2.62146 0.00001 0.00000 0.00004 0.00004 2.62150 R35 2.04735 0.00000 -0.00002 0.00003 0.00001 2.04736 R36 2.61972 0.00003 -0.00008 0.00006 -0.00002 2.61969 R37 2.04871 0.00001 -0.00003 0.00004 0.00001 2.04872 R38 2.04314 -0.00002 0.00009 -0.00009 -0.00000 2.04314 R39 2.04212 -0.00000 -0.00002 0.00002 -0.00000 2.04212 R40 2.65195 0.00003 -0.00009 0.00011 0.00001 2.65197 R41 2.65119 0.00002 -0.00013 0.00017 0.00004 2.65123 R42 2.04362 -0.00001 0.00007 -0.00007 -0.00000 2.04362 R43 2.61728 0.00002 -0.00003 0.00000 -0.00003 2.61725 R44 2.05040 -0.00002 0.00008 -0.00008 0.00000 2.05040 R45 2.61905 -0.00001 0.00006 -0.00008 -0.00002 2.61903 R46 2.04882 -0.00001 0.00004 -0.00006 -0.00002 2.04880 R47 2.65137 0.00000 -0.00008 0.00011 0.00003 2.65140 R48 2.04995 -0.00001 0.00002 -0.00001 0.00001 2.04996 R49 2.64923 0.00003 -0.00010 0.00010 -0.00000 2.64923 R50 2.05017 -0.00001 0.00001 0.00000 0.00002 2.05018 R51 2.70036 -0.00004 0.00014 -0.00015 -0.00002 2.70034 A1 1.56270 -0.00002 0.00011 -0.00010 0.00001 1.56270 A2 1.87084 0.00001 0.00023 -0.00043 -0.00020 1.87064 A3 2.09728 0.00006 0.00033 -0.00015 0.00018 2.09746 A4 1.91002 -0.00004 -0.00023 0.00020 -0.00003 1.90999 A5 2.27538 -0.00002 -0.00008 -0.00003 -0.00011 2.27527 A6 1.95754 -0.00003 0.00014 -0.00013 0.00001 1.95755 A7 1.79314 0.00001 0.00059 -0.00056 0.00003 1.79316 A8 1.79160 -0.00009 0.00068 -0.00067 0.00001 1.79160 A9 1.87351 -0.00003 0.00019 -0.00031 -0.00012 1.87339 A10 1.90455 0.00006 0.00011 -0.00010 0.00002 1.90457 A11 1.93188 -0.00000 0.00007 0.00005 0.00011 1.93199 A12 1.91930 -0.00003 0.00031 -0.00026 0.00005 1.91935 A13 1.90784 0.00002 -0.00037 0.00030 -0.00007 1.90777 A14 1.92608 -0.00002 -0.00029 0.00030 0.00000 1.92608 A15 1.94159 0.00000 -0.00018 0.00013 -0.00005 1.94154 A16 1.97166 0.00000 0.00023 -0.00022 0.00001 1.97167 A17 1.85488 -0.00001 0.00015 -0.00015 0.00001 1.85489 A18 1.91964 -0.00001 0.00017 -0.00012 0.00004 1.91968 A19 1.90034 0.00000 -0.00017 0.00020 0.00003 1.90037 A20 1.87211 0.00001 -0.00023 0.00019 -0.00004 1.87207 A21 1.94714 0.00008 0.00023 -0.00013 0.00011 1.94725 A22 1.89236 -0.00001 0.00013 -0.00001 0.00012 1.89248 A23 1.87740 -0.00004 -0.00014 -0.00003 -0.00017 1.87723 A24 1.89475 -0.00001 -0.00011 0.00012 0.00001 1.89476 A25 1.94505 -0.00003 -0.00017 0.00009 -0.00007 1.94498 A26 1.90620 0.00001 0.00006 -0.00006 0.00000 1.90620 A27 2.14872 0.00001 -0.00037 0.00028 -0.00008 2.14864 A28 2.10546 0.00000 0.00020 -0.00014 0.00006 2.10552 A29 2.02899 -0.00001 0.00016 -0.00014 0.00002 2.02901 A30 1.92442 0.00002 -0.00028 0.00028 -0.00001 1.92441 A31 1.93107 -0.00001 0.00002 -0.00005 -0.00004 1.93104 A32 1.92020 -0.00001 0.00012 -0.00013 -0.00001 1.92019 A33 1.89980 -0.00000 0.00003 -0.00002 0.00001 1.89980 A34 1.89655 -0.00000 0.00007 -0.00004 0.00003 1.89659 A35 1.89107 0.00001 0.00006 -0.00004 0.00001 1.89108 A36 1.98154 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1.12616 -0.00002 0.00040 -0.00027 0.00013 1.12630 D44 -0.97391 0.00000 0.00050 -0.00034 0.00016 -0.97375 D45 -0.96671 0.00001 0.00019 0.00012 0.00031 -0.96640 D46 -3.05094 -0.00002 -0.00005 0.00013 0.00009 -3.05085 D47 1.13217 -0.00000 0.00005 0.00006 0.00012 1.13229 D48 -3.09563 -0.00002 0.00020 0.00008 0.00028 -3.09535 D49 0.05183 -0.00002 0.00031 -0.00004 0.00028 0.05211 D50 1.12749 0.00001 0.00015 0.00024 0.00039 1.12788 D51 -2.00824 0.00001 0.00027 0.00013 0.00039 -2.00784 D52 -0.98544 0.00004 0.00019 0.00018 0.00037 -0.98507 D53 2.16202 0.00004 0.00031 0.00007 0.00037 2.16239 D54 1.12694 -0.00000 0.00044 -0.00012 0.00032 1.12726 D55 -0.97567 -0.00000 0.00058 -0.00024 0.00034 -0.97533 D56 -3.06466 0.00000 0.00042 -0.00007 0.00035 -3.06431 D57 -1.07109 0.00000 0.00014 0.00017 0.00031 -1.07078 D58 3.10948 0.00000 0.00028 0.00005 0.00033 3.10981 D59 1.02049 0.00001 0.00013 0.00021 0.00034 1.02083 D60 -3.11781 -0.00000 0.00042 -0.00010 0.00032 -3.11749 D61 1.06277 -0.00001 0.00056 -0.00022 0.00034 1.06311 D62 -1.02622 -0.00000 0.00040 -0.00005 0.00035 -1.02587 D63 1.93454 0.00000 -0.00074 -0.00001 -0.00076 1.93379 D64 -1.23776 0.00000 -0.00096 0.00021 -0.00075 -1.23851 D65 -2.16777 -0.00000 -0.00068 -0.00010 -0.00078 -2.16855 D66 0.94311 -0.00001 -0.00090 0.00012 -0.00077 0.94234 D67 -0.10356 0.00000 -0.00092 0.00017 -0.00074 -0.10431 D68 3.00732 -0.00000 -0.00114 0.00040 -0.00074 3.00658 D69 -0.00017 0.00000 0.00005 -0.00012 -0.00007 -0.00024 D70 -3.14095 0.00000 -0.00004 -0.00000 -0.00004 -3.14099 D71 3.13580 0.00000 -0.00006 -0.00001 -0.00007 3.13573 D72 -0.00498 0.00000 -0.00015 0.00011 -0.00004 -0.00502 D73 3.14026 0.00000 -0.00011 0.00015 0.00003 3.14029 D74 0.00721 0.00000 -0.00003 0.00009 0.00005 0.00726 D75 0.00414 0.00000 -0.00000 0.00004 0.00004 0.00418 D76 -3.12890 0.00000 0.00008 -0.00002 0.00006 -3.12885 D77 -3.13861 -0.00001 0.00008 -0.00004 0.00004 -3.13857 D78 0.00303 -0.00000 0.00001 0.00001 0.00002 0.00304 D79 0.00219 -0.00000 0.00017 -0.00016 0.00001 0.00220 D80 -3.13936 -0.00000 0.00010 -0.00011 -0.00001 -3.13937 D81 -0.00065 -0.00000 0.00012 -0.00012 -0.00000 -0.00065 D82 -3.14112 0.00000 -0.00005 0.00005 -0.00000 -3.14112 D83 3.13222 -0.00000 0.00004 -0.00006 -0.00002 3.13220 D84 -0.00825 -0.00000 -0.00013 0.00011 -0.00002 -0.00827 D85 0.00149 0.00001 -0.00037 0.00046 0.00009 0.00158 D86 -3.13422 -0.00000 -0.00054 0.00026 -0.00028 -3.13450 D87 3.13833 0.00001 0.00022 -0.00003 0.00019 3.13853 D88 0.00262 -0.00000 0.00005 -0.00023 -0.00018 0.00244 D89 -3.03933 -0.00001 -0.00143 -0.00067 -0.00210 -3.04143 D90 0.10294 -0.00002 -0.00130 -0.00078 -0.00209 0.10085 D91 0.10720 -0.00001 -0.00205 -0.00016 -0.00221 0.10499 D92 -3.03372 -0.00001 -0.00191 -0.00028 -0.00219 -3.03591 D93 -3.14146 -0.00000 0.00018 -0.00018 -0.00000 -3.14146 D94 0.00168 0.00000 -0.00003 0.00006 0.00003 0.00170 D95 0.00010 -0.00000 0.00025 -0.00023 0.00002 0.00012 D96 -3.13996 -0.00000 0.00004 0.00001 0.00005 -3.13991 D97 3.14073 0.00000 -0.00032 0.00032 -0.00000 3.14073 D98 -0.00241 0.00000 -0.00011 0.00007 -0.00003 -0.00244 D99 -0.00196 0.00000 -0.00015 0.00015 -0.00000 -0.00196 D100 3.13808 -0.00000 0.00007 -0.00010 -0.00003 3.13805 D101 -3.13603 -0.00000 0.00003 -0.00013 -0.00010 -3.13614 D102 0.01343 -0.00001 -0.00003 -0.00021 -0.00025 0.01318 D103 0.00489 -0.00000 -0.00010 -0.00002 -0.00012 0.00477 D104 -3.12884 -0.00000 -0.00017 -0.00010 -0.00026 -3.12910 D105 3.13705 0.00000 -0.00006 0.00014 0.00008 3.13713 D106 -0.00254 0.00000 -0.00004 0.00011 0.00007 -0.00247 D107 -0.00389 0.00000 0.00007 0.00002 0.00009 -0.00380 D108 3.13970 0.00000 0.00009 -0.00000 0.00009 3.13979 D109 -0.00256 0.00000 0.00008 0.00001 0.00008 -0.00247 D110 -3.14037 -0.00000 -0.00001 -0.00001 -0.00002 -3.14039 D111 3.13129 0.00000 0.00014 0.00008 0.00022 3.13151 D112 -0.00652 0.00000 0.00005 0.00007 0.00012 -0.00640 D113 0.00058 -0.00000 -0.00000 -0.00002 -0.00003 0.00055 D114 -3.13970 0.00000 -0.00001 -0.00002 -0.00002 -3.13973 D115 3.14014 -0.00000 -0.00003 0.00001 -0.00002 3.14012 D116 -0.00014 0.00000 -0.00003 0.00001 -0.00002 -0.00016 D117 -0.00084 -0.00000 -0.00001 -0.00000 -0.00002 -0.00086 D118 -3.14095 -0.00000 -0.00008 0.00000 -0.00008 -3.14103 D119 3.13699 0.00000 0.00007 0.00001 0.00008 3.13707 D120 -0.00312 -0.00000 0.00000 0.00002 0.00002 -0.00309 D121 0.00183 0.00000 -0.00002 0.00001 -0.00001 0.00181 D122 -3.14126 0.00000 0.00005 0.00000 0.00005 -3.14121 D123 -3.14107 0.00000 -0.00002 0.00001 -0.00001 -3.14109 D124 -0.00097 0.00000 0.00005 -0.00000 0.00005 -0.00092 Item Value Threshold Converged? Maximum Force 0.000138 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.011718 0.000006 NO RMS Displacement 0.002001 0.000004 NO Predicted change in Energy=-5.458395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748387 -1.715124 2.573755 2 9 0 -3.568234 -1.113797 1.744930 3 9 0 -7.012009 -1.113531 -1.422605 4 8 0 -0.870699 0.269306 -1.267172 5 7 0 -2.118304 2.043049 0.708212 6 7 0 1.547073 -1.023290 0.239456 7 7 0 -1.810637 2.735349 -0.410768 8 7 0 -3.472820 3.763772 0.712874 9 7 0 8.643190 0.967405 -1.664393 10 6 0 -1.557992 -0.216798 -0.141967 11 6 0 -0.888473 -1.568520 0.264440 12 6 0 -1.427842 0.805399 1.012179 13 6 0 -3.036588 -0.462284 -0.473664 14 6 0 -0.805590 -2.526824 -0.926917 15 6 0 0.475669 -1.388116 0.875789 16 6 0 -3.968331 -0.894870 0.471358 17 6 0 -3.517914 -0.263472 -1.769946 18 6 0 2.649084 -0.972894 1.063880 19 6 0 -5.304659 -1.120645 0.184765 20 6 0 -4.850686 -0.476933 -2.109100 21 6 0 -3.110762 2.667998 1.361396 22 6 0 2.401693 -1.316324 2.370725 23 6 0 -5.723447 -0.902334 -1.119604 24 6 0 3.943881 -0.566381 0.498239 25 6 0 -2.653282 3.755278 -0.364010 26 6 0 5.126280 -0.607871 1.252979 27 6 0 4.007579 -0.122899 -0.831267 28 6 0 6.334935 -0.214358 0.702983 29 6 0 5.211529 0.272276 -1.392642 30 6 0 6.385091 0.229928 -0.626930 31 6 0 7.630030 0.636241 -1.198735 32 1 0 -1.531897 -2.011244 1.030998 33 1 0 -0.368298 1.028470 1.161564 34 1 0 -1.846400 0.414610 1.939546 35 1 0 -0.148707 -2.117730 -1.695805 36 1 0 -1.796019 -2.690685 -1.359199 37 1 0 -0.407152 -3.492094 -0.603710 38 1 0 -1.061510 1.225633 -1.331078 39 1 0 -2.812300 0.060918 -2.526393 40 1 0 -5.990591 -1.454613 0.954019 41 1 0 -5.211220 -0.319254 -3.119297 42 1 0 -3.525281 2.299951 2.289656 43 1 0 3.084655 -1.351398 3.207457 44 1 0 -2.667273 4.515131 -1.133379 45 1 0 5.109546 -0.957331 2.280051 46 1 0 3.094877 -0.092124 -1.415624 47 1 0 7.243233 -0.251442 1.294920 48 1 0 5.249780 0.615283 -2.421191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436414 0.000000 3 F 8.749661 4.678981 0.000000 4 O 4.616506 4.273456 6.296991 0.000000 5 N 5.081539 3.625294 6.201027 2.933398 0.000000 6 N 2.562320 5.333011 8.719431 3.128315 4.801787 7 N 5.938240 4.748906 6.549196 2.774576 1.351316 8 N 7.162386 4.986474 6.393294 4.785698 2.189891 9 N 9.353383 12.848103 15.794746 9.547733 11.072308 10 C 3.865167 2.899321 5.673664 1.405259 2.478641 11 C 2.834385 3.095116 6.367954 2.392437 3.840943 12 C 3.677979 2.966735 6.386970 2.406916 1.449452 13 C 5.018208 2.372609 4.138670 2.419908 2.918350 14 C 3.915151 4.094828 6.384570 2.817509 5.027982 15 C 1.750543 4.145336 7.837304 3.025233 4.304610 16 C 5.228798 1.352772 3.591501 3.738064 3.479952 17 C 6.259102 3.616620 3.612748 2.746704 3.663361 18 C 2.538361 6.256096 9.976929 4.400652 5.652469 19 C 6.534528 2.334381 2.344938 4.868274 4.520599 20 C 7.403504 4.111426 2.355388 4.135941 4.664062 21 C 5.964446 3.828623 6.104945 4.204875 1.342455 22 C 1.712800 6.006053 10.151270 5.143644 5.871943 23 C 7.495744 3.590991 1.340449 4.994365 5.001325 24 C 3.979769 7.634512 11.136451 5.195693 6.603279 25 C 7.080051 5.384483 6.620002 4.018122 2.089878 26 C 4.704934 8.723105 12.439956 6.563868 7.733572 27 C 4.975106 8.062978 11.079817 4.913393 6.677407 28 C 6.079606 9.998370 13.545019 7.485760 8.749466 29 C 6.292988 9.426017 12.301879 6.083522 7.827877 30 C 6.767573 10.319884 13.487783 7.284089 8.796462 31 C 8.192534 11.710206 14.747920 8.508920 10.032227 32 H 2.769023 2.337045 6.071053 3.304493 4.109179 33 H 3.281552 3.894768 7.443454 2.593742 2.073022 34 H 3.416272 2.310545 6.350023 3.355018 2.059594 35 H 4.381326 4.953756 6.941755 2.530404 5.193332 36 H 4.784752 3.906781 5.449586 3.102618 5.175548 37 H 3.819579 4.600527 7.067693 3.847491 5.940285 38 H 5.212629 4.606346 6.394412 0.977268 2.437968 39 H 6.468720 4.493951 4.498359 2.323549 3.856572 40 H 6.935794 2.570896 2.609210 5.841137 5.223856 41 H 8.359200 5.195325 2.598554 4.755722 5.458611 42 H 5.870757 3.457202 6.131070 4.880712 2.132264 43 H 2.447861 6.815892 11.110206 6.188199 6.696214 44 H 8.014091 6.386018 7.116335 4.612223 3.131136 45 H 4.436239 8.695672 12.675416 7.060507 7.982153 46 H 4.904620 7.445131 10.158369 3.984779 6.020540 47 H 6.779439 10.855136 14.537540 8.524751 9.656463 48 H 7.116377 9.904729 12.423262 6.237926 8.131441 6 7 8 9 10 6 N 0.000000 7 N 5.081768 0.000000 8 N 6.952655 2.254569 0.000000 9 N 7.611989 10.676127 12.659730 0.000000 10 C 3.230688 2.975105 4.499139 10.381918 0.000000 11 C 2.495953 4.453041 5.942498 10.050070 1.562234 12 C 3.576496 2.428171 3.608807 10.421898 1.547217 13 C 4.672602 3.425166 4.411090 11.827047 1.535100 14 C 3.025899 5.382098 7.026707 10.101136 2.553130 15 C 1.298431 4.887267 6.493000 8.871832 2.558044 16 C 5.521771 4.314195 4.691141 12.925941 2.577923 17 C 5.501737 3.708785 4.731292 12.223691 2.548291 18 C 1.377187 5.984544 7.748350 6.865678 4.441311 19 C 6.852642 5.237513 5.243287 14.223987 3.867972 20 C 6.837071 4.737614 5.276896 13.578238 3.844361 21 C 6.048123 2.198961 1.323778 12.255725 3.604615 22 C 2.314855 6.472749 7.941395 7.775209 4.816813 23 C 7.397442 5.389367 5.495074 14.498034 4.333215 24 C 2.453655 6.696431 8.590911 5.395645 5.550016 25 C 6.390764 1.323818 1.353290 11.707839 4.126300 26 C 3.743064 7.878197 9.661651 4.833344 6.839467 27 C 2.830413 6.496001 8.570119 4.834434 5.608879 28 C 4.877792 8.734503 10.583840 3.511278 7.938025 29 C 4.215504 7.506104 9.593834 3.511887 6.901434 30 C 5.072238 8.572853 10.557535 2.592144 7.970403 31 C 6.467210 9.703264 11.692262 1.163185 9.287852 32 H 3.329061 4.968554 6.100753 10.939373 2.143960 33 H 2.954429 2.732399 4.161881 9.444399 2.159921 34 H 4.058759 3.303193 3.920058 11.105199 2.194209 35 H 2.796195 5.288261 7.172414 9.317537 2.830908 36 H 4.063517 5.508319 6.983206 11.065796 2.767387 37 H 3.259589 6.386551 7.986194 10.144992 3.502171 38 H 3.785358 1.920261 4.053924 9.713854 1.934189 39 H 5.275373 3.554121 4.963896 11.523585 2.708487 40 H 7.583734 6.073750 5.799040 15.062197 4.730889 41 H 7.579671 5.313256 5.863332 13.989886 4.713923 42 H 6.401252 3.228292 2.152154 12.863976 4.014604 43 H 3.358696 7.331912 8.682649 7.746553 5.836106 44 H 7.093624 2.103240 2.149906 11.865702 4.960298 45 H 4.106043 8.292486 9.919771 5.634704 7.132365 46 H 2.449910 5.750513 7.907786 5.654048 4.825654 47 H 5.844312 9.685187 11.458381 3.493280 8.917814 48 H 4.844998 7.641070 9.788722 3.494562 7.227238 11 12 13 14 15 11 C 0.000000 12 C 2.546669 0.000000 13 C 2.526451 2.530378 0.000000 14 C 1.531192 3.905252 3.073290 0.000000 15 C 1.505714 2.907484 3.874807 2.487575 0.000000 16 C 3.159454 3.104431 1.395831 3.823791 4.489543 17 C 3.571531 3.640207 1.396978 3.631825 4.920715 18 C 3.675348 4.448182 5.911990 4.279339 2.220703 19 C 4.439554 4.407264 2.451758 4.843015 5.827628 20 C 4.745986 4.806518 2.442502 4.686406 6.173319 21 C 4.908153 2.534453 3.629272 6.126693 5.436025 22 C 3.914746 4.583961 6.196357 4.756724 2.439172 23 C 5.073102 5.090489 2.798231 5.182800 6.530438 24 C 4.940707 5.567883 7.048573 5.332156 3.584172 25 C 5.643787 3.478130 4.236364 6.572338 6.146701 26 C 6.170681 6.709085 8.344753 6.604651 4.730670 27 C 5.221275 5.814106 7.061398 5.380948 4.121796 28 C 7.362316 7.835573 9.448354 7.680571 5.978175 29 C 6.583652 7.081569 8.331598 6.652637 5.507363 30 C 7.545442 8.003734 9.448316 7.706852 6.308526 31 C 8.920020 9.325331 10.747522 9.013243 7.719233 32 H 1.094354 2.818627 2.631991 2.150994 2.107771 33 H 2.796385 1.093028 3.466423 4.146456 2.575623 34 H 2.767022 1.089916 2.830030 4.236972 3.126244 35 H 2.165975 4.184979 3.545982 1.090890 2.745046 36 H 2.172349 4.240471 2.699807 1.093008 3.442734 37 H 2.164600 4.703334 4.013800 1.093143 2.719378 38 H 3.222252 2.408661 2.735901 3.782826 3.750315 39 H 3.760974 3.872011 2.130198 3.644394 4.948260 40 H 5.149767 5.092123 3.427701 5.618878 6.467075 41 H 5.629963 5.713833 3.427661 5.393465 7.031634 42 H 5.100914 2.874872 3.937601 6.406311 5.622140 43 H 4.949165 5.462019 7.197971 5.797300 3.499262 44 H 6.490673 4.461134 5.034508 7.286811 6.983062 45 H 6.357080 6.888552 8.613217 6.909181 4.861105 46 H 4.568308 5.211023 6.214432 4.623877 3.713546 47 H 8.301880 8.739816 10.432979 8.654333 6.875145 48 H 7.046968 7.510978 8.580087 6.983781 6.138063 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.644348 6.823907 0.000000 19 C 1.385237 2.783541 8.003543 0.000000 20 C 2.758982 1.391716 8.158451 2.425339 0.000000 21 C 3.771157 4.308665 6.820590 4.533373 4.996226 22 C 6.660513 7.300370 1.373678 8.012776 8.565653 23 C 2.368892 2.386518 8.652853 1.387235 1.386283 24 C 7.919074 7.804793 1.470272 9.270435 9.173365 25 C 4.904189 4.344491 7.246349 5.577238 5.077946 26 C 9.132648 9.163993 2.511075 10.498024 10.529034 27 C 8.118369 7.585111 2.481850 9.420488 8.956955 28 C 10.328313 10.158564 3.780360 11.686319 11.536675 29 C 9.439627 8.754002 3.761791 10.724674 10.115472 30 C 10.472095 9.980953 4.273566 11.795472 11.355138 31 C 11.817593 11.198769 5.702505 13.126573 12.563288 32 H 2.737827 3.852824 4.308116 3.967746 4.819614 33 H 4.139549 4.492544 3.622098 5.471791 5.749373 34 H 2.893598 4.124813 4.785534 4.170830 5.119777 35 H 4.558674 3.846469 4.093183 5.578043 4.997162 36 H 3.360779 3.004164 5.346125 4.142391 3.846302 37 H 4.536887 4.632595 4.297419 5.498275 5.576951 38 H 4.024291 2.905849 4.933341 5.080071 4.226335 39 H 3.352082 1.084127 6.617065 3.867599 2.149054 40 H 2.153093 3.866903 8.653792 1.083416 3.411442 41 H 3.843034 2.165906 8.928079 3.401145 1.084134 42 H 3.702618 4.801204 7.094846 4.392862 5.368132 43 H 7.578870 8.339786 2.219890 8.920230 9.591668 44 H 5.791031 4.895289 7.950473 6.360447 5.535344 45 H 9.256518 9.555991 2.744665 10.624150 10.895028 46 H 7.354863 6.624493 2.668788 8.612276 7.985046 47 H 11.260170 11.189094 4.656186 12.626858 12.565869 48 H 9.778598 8.835654 4.629432 11.009116 10.164140 21 22 23 24 25 21 C 0.000000 22 C 6.876099 0.000000 23 C 5.072353 8.852779 0.000000 24 C 7.808600 2.539087 9.807524 0.000000 25 C 2.090094 7.665031 5.629404 7.933648 0.000000 26 C 8.865209 3.028966 11.110016 1.403361 9.064949 27 C 7.954097 3.775697 9.766449 1.402968 7.721765 28 C 9.897610 4.412039 12.214734 2.425485 9.883548 29 C 9.087614 4.958000 11.001271 2.426048 8.662830 30 C 10.003442 5.219607 12.171337 2.803502 9.705123 31 C 11.227063 6.624883 13.442055 4.232460 10.778296 32 H 4.949473 4.213184 4.839820 5.688199 6.037908 33 H 3.201421 3.825308 6.132647 4.645259 3.870918 34 H 2.647759 4.607423 5.111188 6.047071 4.137329 35 H 6.404955 4.866566 5.734712 4.895896 6.522178 36 H 6.151884 5.781175 4.322071 6.396030 6.578431 37 H 7.008415 4.633665 5.935992 5.357759 7.591242 38 H 3.678216 5.670862 5.128999 5.622424 3.141347 39 H 4.690507 7.284524 3.373676 7.428855 4.283630 40 H 5.045324 8.512145 2.162474 9.984509 6.325962 41 H 5.780330 9.438800 2.145025 9.847006 5.544048 42 H 1.081181 6.943562 5.168135 8.198379 3.149652 43 H 7.612272 1.080642 9.823838 2.948624 8.470976 44 H 3.135680 8.484046 6.220074 8.496546 1.081435 45 H 9.031080 2.733050 11.354049 2.164826 9.458395 46 H 7.337580 4.039259 8.860413 2.146765 6.996408 47 H 10.757916 5.072655 13.205619 3.408755 10.804946 48 H 9.403205 5.899590 11.153878 3.409512 8.749282 26 27 28 29 30 26 C 0.000000 27 C 2.414699 0.000000 28 C 1.384989 2.789063 0.000000 29 C 2.789487 1.385930 2.427035 0.000000 30 C 2.412586 2.412220 1.403059 1.401912 0.000000 31 C 3.718533 3.719339 2.453023 2.453410 1.428959 32 H 6.808088 6.141634 8.076103 7.520791 8.393467 33 H 5.733790 4.944221 6.832880 6.183062 7.031688 34 H 7.080615 6.498876 8.298128 7.806286 8.624289 35 H 6.229004 4.690575 7.170399 5.876748 7.024565 36 H 7.686339 6.368201 8.746268 7.608284 8.717612 37 H 6.510370 5.558157 7.609648 6.809000 7.745228 38 H 6.951822 5.269156 7.805022 6.345367 7.545801 39 H 8.817709 7.029793 9.704460 8.106287 9.393004 40 H 11.153079 10.243247 12.390312 11.574820 12.589463 41 H 11.227823 9.500521 12.162834 10.581349 11.873834 42 H 9.185839 8.506136 10.298696 9.695495 10.535984 43 H 2.922507 4.321144 4.257883 5.321731 5.300566 44 H 9.627010 8.133649 10.333443 8.952348 10.028198 45 H 1.085025 3.404542 2.130899 3.874404 3.389268 46 H 3.393234 1.084180 3.873166 2.147913 3.398715 47 H 2.147158 3.873842 1.084790 3.409559 2.159082 48 H 3.874388 2.148450 3.409740 1.084910 2.157963 31 32 33 34 35 31 C 0.000000 32 H 9.793968 0.000000 33 H 8.348539 3.257434 0.000000 34 H 9.985022 2.609433 1.779569 0.000000 35 H 8.266813 3.059413 4.255744 4.744543 0.000000 36 H 9.997229 2.498888 4.714314 4.530686 1.776293 37 H 9.055027 2.475932 4.853164 4.878722 1.774356 38 H 8.712506 4.034605 2.594741 3.459884 3.484869 39 H 10.542103 4.311417 4.528834 4.582868 3.539931 40 H 13.947306 4.493964 6.149712 4.651836 6.448945 41 H 13.019187 5.798723 6.602729 6.119842 5.557867 42 H 11.805837 4.913675 3.585499 2.548672 6.841130 43 H 6.635185 5.146351 4.666084 5.389034 5.923164 44 H 11.003841 6.969015 4.765381 5.189506 7.117186 45 H 4.581950 6.839564 5.933059 7.098123 6.693518 46 H 4.598388 5.574587 4.459956 5.994178 3.834374 47 H 2.675054 8.953740 7.719544 9.136771 8.189520 48 H 2.675898 8.050304 6.676050 8.331390 6.094194 36 37 38 39 40 36 H 0.000000 37 H 1.772560 0.000000 38 H 3.984701 4.818111 0.000000 39 H 3.156975 4.701631 2.418803 0.000000 40 H 4.947048 6.144317 6.058154 4.950923 0.000000 41 H 4.515001 6.282846 4.775406 2.500177 4.299810 42 H 6.419575 7.186243 4.509329 5.358726 4.685982 43 H 6.816818 5.594666 6.665589 8.345403 9.351402 44 H 7.261809 8.336927 3.665836 4.669212 7.144195 45 H 7.995966 6.721240 7.475795 9.321715 11.190116 46 H 5.538643 4.948051 4.361099 6.012651 9.487745 47 H 9.731512 8.522618 8.834385 10.761679 13.292777 48 H 7.854968 7.223203 6.433758 8.081801 11.917317 41 42 43 44 45 41 H 0.000000 42 H 6.241747 0.000000 43 H 10.484021 7.606969 0.000000 44 H 5.812642 4.166578 9.292131 0.000000 45 H 11.665261 9.228771 2.261759 10.103378 0.000000 46 H 8.482060 7.954723 4.791530 7.383009 4.297149 47 H 13.213754 11.111255 4.707596 11.262103 2.453850 48 H 10.525836 10.101083 6.343286 8.918912 4.959280 46 47 48 46 H 0.000000 47 H 4.957952 0.000000 48 H 2.480966 4.305177 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741061 0.0625296 0.0595401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.4869416287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000059 -0.000036 -0.000065 Rot= 1.000000 -0.000027 -0.000007 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3405 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3314 2887. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610576 A.U. after 7 cycles NFock= 7 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 0.000042369 -0.000022937 0.000081045 2 9 -0.000003677 0.000002056 -0.000002525 3 9 0.000005233 -0.000001453 -0.000005955 4 8 -0.000032819 -0.000052811 -0.000006217 5 7 0.000027618 -0.000029554 -0.000047431 6 7 -0.000011266 0.000009158 -0.000052202 7 7 -0.000024181 -0.000031335 0.000031242 8 7 -0.000091834 0.000077154 0.000031590 9 7 0.000073084 0.000014263 0.000001163 10 6 0.000025841 0.000039062 -0.000059001 11 6 -0.000007847 -0.000020452 0.000044365 12 6 0.000009549 -0.000016458 0.000044517 13 6 0.000011450 -0.000019789 0.000091955 14 6 0.000005560 0.000027674 0.000019936 15 6 -0.000002317 0.000024626 -0.000079536 16 6 0.000017523 0.000020840 -0.000048746 17 6 -0.000022869 -0.000006758 -0.000026006 18 6 0.000038674 -0.000001698 0.000013466 19 6 0.000000289 -0.000008974 0.000006664 20 6 0.000043988 0.000022317 -0.000016663 21 6 0.000011664 0.000037245 -0.000029527 22 6 -0.000045467 -0.000008856 -0.000024908 23 6 -0.000030658 -0.000005463 0.000030327 24 6 -0.000038157 0.000006338 -0.000003800 25 6 0.000037048 -0.000031489 0.000042704 26 6 -0.000019961 -0.000019292 0.000041804 27 6 0.000012396 -0.000014006 0.000010958 28 6 0.000064252 0.000011071 -0.000007054 29 6 -0.000008242 0.000020221 -0.000059064 30 6 0.000024120 -0.000009738 0.000051283 31 6 -0.000116345 -0.000014027 -0.000022136 32 1 -0.000009572 0.000013454 -0.000019916 33 1 -0.000001739 -0.000007635 0.000012332 34 1 0.000004534 0.000002773 -0.000006054 35 1 0.000005599 -0.000005066 -0.000020047 36 1 0.000005531 0.000003282 0.000003601 37 1 0.000001372 0.000005757 0.000000892 38 1 0.000014419 0.000004330 0.000005196 39 1 -0.000010057 -0.000001127 -0.000007549 40 1 -0.000000742 0.000000062 0.000000639 41 1 -0.000001145 0.000002820 -0.000001812 42 1 0.000013050 -0.000013935 -0.000018039 43 1 -0.000013087 -0.000008954 0.000002877 44 1 -0.000000796 -0.000004921 0.000012710 45 1 0.000007035 0.000012834 -0.000023052 46 1 0.000004511 0.000003983 -0.000001058 47 1 -0.000011300 -0.000002668 -0.000003635 48 1 -0.000002631 -0.000001928 0.000010666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116345 RMS 0.000029496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087927 RMS 0.000017735 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= -3.23D-07 DEPred=-5.46D-07 R= 5.91D-01 Trust test= 5.91D-01 RLast= 8.89D-03 DXMaxT set to 3.40D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00153 0.00348 0.00407 0.00700 0.00729 Eigenvalues --- 0.00976 0.01153 0.01269 0.01484 0.01600 Eigenvalues --- 0.01686 0.01721 0.01782 0.01790 0.01975 Eigenvalues --- 0.02061 0.02065 0.02128 0.02134 0.02156 Eigenvalues --- 0.02168 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02227 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02380 0.02497 0.02505 0.02575 Eigenvalues --- 0.02873 0.02956 0.03840 0.04808 0.04934 Eigenvalues --- 0.05243 0.05549 0.05616 0.05684 0.05821 Eigenvalues --- 0.06577 0.07035 0.07984 0.09340 0.12810 Eigenvalues --- 0.14580 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16018 0.16065 0.16090 0.16262 0.17044 Eigenvalues --- 0.17545 0.18771 0.19360 0.21957 0.22283 Eigenvalues --- 0.22605 0.23037 0.23287 0.23657 0.24115 Eigenvalues --- 0.24171 0.24658 0.24854 0.24944 0.24999 Eigenvalues --- 0.25009 0.25094 0.25252 0.25587 0.25888 Eigenvalues --- 0.26588 0.27559 0.28705 0.29211 0.29722 Eigenvalues --- 0.31356 0.31921 0.33024 0.33755 0.34411 Eigenvalues --- 0.34449 0.34461 0.34533 0.34783 0.35046 Eigenvalues --- 0.35379 0.35399 0.35467 0.35475 0.35506 Eigenvalues --- 0.35515 0.35606 0.35789 0.35855 0.35958 Eigenvalues --- 0.36344 0.39989 0.41148 0.41581 0.42287 Eigenvalues --- 0.42846 0.42960 0.44497 0.45511 0.46009 Eigenvalues --- 0.46537 0.46636 0.47362 0.47479 0.47502 Eigenvalues --- 0.48013 0.48079 0.48629 0.49216 0.52382 Eigenvalues --- 0.52863 0.53397 0.55201 0.56378 0.60367 Eigenvalues --- 0.62111 0.65067 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.23035814D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84561 0.23004 0.19766 -0.17796 -0.08815 RFO-DIIS coefs: -0.02562 0.02089 -0.00685 0.00437 Iteration 1 RMS(Cart)= 0.00107288 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30805 0.00006 -0.00003 0.00016 0.00013 3.30818 R2 3.23672 -0.00004 0.00011 -0.00017 -0.00005 3.23667 R3 2.55637 -0.00000 0.00005 -0.00004 0.00001 2.55638 R4 2.53308 -0.00000 -0.00008 0.00004 -0.00004 2.53305 R5 2.65556 -0.00002 0.00000 -0.00005 -0.00004 2.65551 R6 1.84677 -0.00000 0.00002 -0.00001 0.00001 1.84678 R7 2.55362 -0.00007 0.00010 -0.00018 -0.00008 2.55354 R8 2.73907 0.00002 0.00000 0.00001 0.00002 2.73909 R9 2.53687 0.00004 -0.00002 0.00007 0.00006 2.53693 R10 2.45368 0.00002 -0.00007 0.00007 0.00000 2.45368 R11 2.60251 0.00003 -0.00004 0.00007 0.00004 2.60254 R12 2.50165 0.00002 -0.00001 0.00002 0.00001 2.50166 R13 2.50158 0.00002 -0.00002 0.00001 -0.00001 2.50157 R14 2.55735 0.00002 -0.00005 0.00007 0.00002 2.55737 R15 2.19810 0.00007 -0.00004 0.00006 0.00003 2.19813 R16 2.95219 -0.00002 0.00014 -0.00014 0.00000 2.95220 R17 2.92382 0.00003 -0.00000 0.00006 0.00006 2.92388 R18 2.90092 -0.00001 -0.00005 0.00006 0.00002 2.90093 R19 2.89353 -0.00003 0.00002 -0.00005 -0.00003 2.89351 R20 2.84539 -0.00002 0.00003 -0.00006 -0.00003 2.84536 R21 2.06803 -0.00001 0.00004 -0.00007 -0.00003 2.06800 R22 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06553 R23 2.05964 -0.00001 0.00004 -0.00007 -0.00002 2.05962 R24 2.63774 -0.00004 -0.00001 -0.00002 -0.00003 2.63771 R25 2.63991 0.00003 -0.00005 0.00010 0.00005 2.63996 R26 2.06148 0.00001 -0.00003 0.00005 0.00002 2.06150 R27 2.06549 -0.00001 0.00002 -0.00004 -0.00002 2.06546 R28 2.06574 -0.00000 0.00001 -0.00002 -0.00001 2.06573 R29 2.61772 0.00001 -0.00002 0.00001 -0.00002 2.61770 R30 2.62996 -0.00003 0.00001 -0.00004 -0.00003 2.62993 R31 2.04870 -0.00000 0.00001 -0.00001 -0.00000 2.04870 R32 2.59588 0.00001 -0.00001 0.00001 -0.00000 2.59587 R33 2.77841 -0.00001 0.00002 -0.00002 0.00000 2.77841 R34 2.62150 -0.00000 0.00002 -0.00000 0.00002 2.62152 R35 2.04736 0.00000 -0.00000 0.00001 0.00001 2.04737 R36 2.61969 0.00003 -0.00002 0.00005 0.00004 2.61973 R37 2.04872 0.00000 -0.00000 0.00002 0.00001 2.04873 R38 2.04314 -0.00002 0.00004 -0.00007 -0.00003 2.04311 R39 2.04212 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65197 0.00002 -0.00005 0.00009 0.00004 2.65200 R41 2.65123 0.00000 -0.00002 0.00006 0.00004 2.65127 R42 2.04362 -0.00001 0.00003 -0.00005 -0.00002 2.04360 R43 2.61725 0.00003 -0.00003 0.00005 0.00002 2.61727 R44 2.05040 -0.00002 0.00004 -0.00008 -0.00004 2.05036 R45 2.61903 -0.00000 0.00000 -0.00002 -0.00002 2.61901 R46 2.04880 -0.00000 0.00001 -0.00003 -0.00002 2.04879 R47 2.65140 -0.00000 -0.00001 0.00004 0.00002 2.65142 R48 2.04996 -0.00001 0.00002 -0.00003 -0.00001 2.04995 R49 2.64923 0.00002 -0.00004 0.00007 0.00003 2.64926 R50 2.05018 -0.00001 0.00002 -0.00003 -0.00001 2.05018 R51 2.70034 -0.00003 0.00005 -0.00011 -0.00006 2.70029 A1 1.56270 -0.00002 0.00003 -0.00009 -0.00006 1.56265 A2 1.87064 0.00001 0.00014 -0.00018 -0.00004 1.87061 A3 2.09746 0.00003 0.00010 -0.00000 0.00009 2.09755 A4 1.90999 -0.00003 -0.00008 0.00002 -0.00006 1.90994 A5 2.27527 -0.00001 -0.00001 -0.00001 -0.00002 2.27525 A6 1.95755 -0.00003 0.00011 -0.00015 -0.00004 1.95751 A7 1.79316 0.00000 0.00023 -0.00026 -0.00003 1.79314 A8 1.79160 -0.00009 0.00033 -0.00050 -0.00017 1.79143 A9 1.87339 -0.00002 0.00011 -0.00018 -0.00008 1.87332 A10 1.90457 0.00005 0.00002 0.00022 0.00024 1.90481 A11 1.93199 -0.00001 0.00003 -0.00002 0.00001 1.93200 A12 1.91935 -0.00003 0.00012 -0.00028 -0.00016 1.91919 A13 1.90777 0.00002 -0.00016 0.00011 -0.00004 1.90773 A14 1.92608 -0.00001 -0.00011 0.00013 0.00002 1.92610 A15 1.94154 0.00001 -0.00009 0.00010 0.00001 1.94155 A16 1.97167 -0.00000 0.00008 -0.00013 -0.00005 1.97162 A17 1.85489 -0.00001 0.00004 -0.00010 -0.00006 1.85483 A18 1.91968 -0.00002 0.00006 -0.00013 -0.00007 1.91961 A19 1.90037 0.00000 -0.00000 0.00007 0.00007 1.90044 A20 1.87207 0.00002 -0.00010 0.00022 0.00012 1.87219 A21 1.94725 0.00004 0.00008 0.00002 0.00010 1.94735 A22 1.89248 -0.00000 0.00005 0.00003 0.00008 1.89256 A23 1.87723 -0.00002 -0.00003 -0.00007 -0.00010 1.87712 A24 1.89476 -0.00000 -0.00008 0.00012 0.00004 1.89479 A25 1.94498 -0.00001 -0.00007 -0.00000 -0.00007 1.94491 A26 1.90620 0.00000 0.00006 -0.00011 -0.00004 1.90616 A27 2.14864 0.00003 -0.00010 0.00016 0.00006 2.14870 A28 2.10552 -0.00001 0.00005 -0.00008 -0.00003 2.10549 A29 2.02901 -0.00001 0.00005 -0.00008 -0.00003 2.02897 A30 1.92441 0.00002 -0.00019 0.00027 0.00008 1.92449 A31 1.93104 -0.00001 0.00002 -0.00005 -0.00003 1.93101 A32 1.92019 -0.00001 0.00006 -0.00011 -0.00005 1.92014 A33 1.89980 -0.00001 0.00003 -0.00003 0.00000 1.89981 A34 1.89659 -0.00001 0.00005 -0.00005 -0.00000 1.89659 A35 1.89108 0.00001 0.00003 -0.00003 -0.00000 1.89108 A36 1.98154 0.00002 -0.00006 0.00010 0.00003 1.98158 A37 2.10899 -0.00002 0.00009 -0.00012 -0.00003 2.10896 A38 2.19229 0.00000 -0.00003 0.00002 -0.00001 2.19228 A39 2.08303 -0.00001 -0.00004 0.00004 -0.00000 2.08303 A40 2.04173 -0.00001 0.00007 -0.00011 -0.00004 2.04170 A41 2.15843 0.00002 -0.00003 0.00007 0.00004 2.15846 A42 2.13442 0.00000 -0.00003 0.00005 0.00002 2.13444 A43 2.05532 0.00001 -0.00009 0.00010 0.00001 2.05533 A44 2.09341 -0.00002 0.00012 -0.00015 -0.00003 2.09338 A45 2.00011 0.00000 -0.00002 0.00002 -0.00000 2.00011 A46 2.07659 -0.00000 -0.00005 0.00007 0.00002 2.07661 A47 2.20648 -0.00000 0.00007 -0.00009 -0.00001 2.20646 A48 2.04892 -0.00000 0.00002 -0.00002 -0.00000 2.04892 A49 2.11076 0.00000 0.00002 0.00000 0.00002 2.11078 A50 2.12350 0.00000 -0.00004 0.00002 -0.00002 2.12349 A51 2.06693 -0.00000 0.00003 -0.00002 0.00001 2.06694 A52 2.12144 -0.00000 0.00003 -0.00002 0.00001 2.12145 A53 2.09481 0.00000 -0.00005 0.00004 -0.00002 2.09480 A54 1.92749 0.00006 -0.00014 0.00027 0.00013 1.92762 A55 2.14445 -0.00005 0.00008 -0.00021 -0.00013 2.14433 A56 2.21122 -0.00001 0.00006 -0.00006 0.00000 2.21122 A57 1.92284 0.00003 -0.00005 0.00012 0.00007 1.92291 A58 2.10680 -0.00003 0.00009 -0.00016 -0.00008 2.10673 A59 2.25353 -0.00000 -0.00003 0.00004 0.00001 2.25354 A60 2.06911 0.00001 -0.00001 0.00003 0.00003 2.06914 A61 2.08542 -0.00000 0.00004 -0.00004 -0.00000 2.08541 A62 2.12866 -0.00001 -0.00003 0.00001 -0.00002 2.12863 A63 2.12576 0.00001 0.00005 -0.00007 -0.00001 2.12575 A64 2.08513 -0.00000 -0.00005 0.00006 0.00000 2.08513 A65 2.07230 -0.00000 0.00000 0.00001 0.00001 2.07231 A66 2.00250 0.00005 -0.00034 0.00047 0.00012 2.00262 A67 2.12286 -0.00002 0.00017 -0.00025 -0.00007 2.12279 A68 2.15781 -0.00003 0.00017 -0.00022 -0.00005 2.15776 A69 2.10983 -0.00000 -0.00000 -0.00001 -0.00001 2.10982 A70 2.10089 0.00001 -0.00003 0.00007 0.00004 2.10093 A71 2.07244 -0.00001 0.00003 -0.00006 -0.00003 2.07241 A72 2.10996 0.00001 -0.00004 0.00006 0.00002 2.10997 A73 2.07318 -0.00000 -0.00007 0.00006 -0.00001 2.07317 A74 2.10005 -0.00001 0.00011 -0.00012 -0.00001 2.10004 A75 2.09160 -0.00002 0.00006 -0.00010 -0.00004 2.09156 A76 2.09936 0.00000 0.00004 -0.00004 0.00000 2.09936 A77 2.09222 0.00001 -0.00010 0.00014 0.00004 2.09226 A78 2.09134 -0.00002 0.00008 -0.00013 -0.00005 2.09129 A79 2.09993 0.00001 0.00000 0.00001 0.00001 2.09994 A80 2.09192 0.00001 -0.00009 0.00012 0.00003 2.09195 A81 2.09135 0.00002 -0.00010 0.00016 0.00007 2.09141 A82 2.09494 0.00000 0.00004 -0.00007 -0.00003 2.09491 A83 2.09689 -0.00002 0.00006 -0.00009 -0.00003 2.09686 A84 3.14191 -0.00007 -0.00041 -0.00055 -0.00096 3.14094 A85 3.14120 -0.00000 -0.00010 0.00047 0.00037 3.14156 D1 0.00651 0.00001 0.00003 0.00018 0.00021 0.00673 D2 3.12088 0.00000 -0.00002 0.00008 0.00007 3.12094 D3 -0.00431 -0.00000 0.00008 -0.00027 -0.00019 -0.00450 D4 3.13231 -0.00000 0.00013 -0.00010 0.00003 3.13235 D5 -2.80030 0.00002 -0.00075 0.00057 -0.00018 -2.80049 D6 -0.72092 -0.00000 -0.00053 0.00025 -0.00028 -0.72120 D7 1.40207 0.00001 -0.00064 0.00055 -0.00009 1.40197 D8 3.11135 0.00002 0.00030 0.00047 0.00077 3.11212 D9 -0.00067 0.00001 0.00000 0.00026 0.00026 -0.00041 D10 -0.98443 -0.00001 0.00045 -0.00042 0.00002 -0.98440 D11 1.10138 0.00000 0.00042 -0.00024 0.00018 1.10156 D12 -3.12247 -0.00001 0.00051 -0.00038 0.00012 -3.12235 D13 2.12057 -0.00001 0.00082 -0.00016 0.00066 2.12123 D14 -2.07682 0.00001 0.00079 0.00002 0.00082 -2.07600 D15 -0.01748 -0.00000 0.00088 -0.00012 0.00076 -0.01672 D16 -0.00448 -0.00000 -0.00001 -0.00006 -0.00007 -0.00455 D17 -3.13890 -0.00001 -0.00007 -0.00007 -0.00014 -3.13904 D18 -3.11252 -0.00001 -0.00035 -0.00030 -0.00065 -3.11317 D19 0.03624 -0.00001 -0.00041 -0.00031 -0.00072 0.03552 D20 -0.00676 -0.00001 -0.00014 -0.00004 -0.00017 -0.00693 D21 -3.11959 -0.00000 -0.00008 0.00007 -0.00001 -3.11961 D22 0.00338 0.00000 0.00020 -0.00018 0.00002 0.00340 D23 -3.13394 0.00000 -0.00001 0.00005 0.00004 -3.13390 D24 0.00568 -0.00001 -0.00000 -0.00038 -0.00038 0.00530 D25 -3.14089 -0.00000 0.00001 0.00000 0.00001 -3.14088 D26 0.00737 -0.00000 0.00001 -0.00016 -0.00015 0.00722 D27 3.14145 -0.00000 0.00007 -0.00015 -0.00008 3.14137 D28 -0.00827 0.00001 -0.00000 0.00034 0.00034 -0.00793 D29 3.13840 -0.00000 -0.00001 -0.00004 -0.00006 3.13835 D30 -0.91725 0.00002 -0.00012 0.00007 -0.00005 -0.91730 D31 1.25168 0.00000 -0.00005 -0.00013 -0.00018 1.25150 D32 -2.98328 0.00002 -0.00009 -0.00001 -0.00010 -2.98338 D33 -2.98711 -0.00001 -0.00027 0.00006 -0.00021 -2.98732 D34 -0.81818 -0.00003 -0.00020 -0.00014 -0.00034 -0.81852 D35 1.23005 -0.00002 -0.00024 -0.00002 -0.00026 1.22979 D36 1.17904 0.00001 -0.00010 0.00000 -0.00010 1.17894 D37 -2.93521 -0.00001 -0.00003 -0.00020 -0.00023 -2.93544 D38 -0.88699 0.00000 -0.00008 -0.00007 -0.00015 -0.88714 D39 1.16017 0.00002 0.00009 0.00018 0.00026 1.16043 D40 -0.92429 0.00000 0.00003 0.00005 0.00008 -0.92421 D41 -3.02433 0.00001 0.00005 0.00010 0.00015 -3.02418 D42 -3.07243 0.00001 0.00029 -0.00007 0.00022 -3.07221 D43 1.12630 -0.00001 0.00024 -0.00020 0.00004 1.12633 D44 -0.97375 -0.00000 0.00026 -0.00015 0.00011 -0.97364 D45 -0.96640 0.00001 0.00011 -0.00003 0.00008 -0.96632 D46 -3.05085 -0.00001 0.00005 -0.00016 -0.00011 -3.05096 D47 1.13229 0.00000 0.00007 -0.00010 -0.00003 1.13226 D48 -3.09535 -0.00001 0.00064 -0.00024 0.00040 -3.09495 D49 0.05211 -0.00001 0.00060 -0.00014 0.00046 0.05257 D50 1.12788 0.00000 0.00058 -0.00007 0.00051 1.12839 D51 -2.00784 0.00000 0.00055 0.00003 0.00057 -2.00727 D52 -0.98507 0.00003 0.00060 0.00012 0.00072 -0.98435 D53 2.16239 0.00003 0.00057 0.00022 0.00078 2.16318 D54 1.12726 -0.00000 0.00023 -0.00025 -0.00002 1.12723 D55 -0.97533 -0.00001 0.00030 -0.00036 -0.00006 -0.97539 D56 -3.06431 -0.00000 0.00021 -0.00022 -0.00001 -3.06432 D57 -1.07078 0.00001 0.00015 -0.00005 0.00010 -1.07069 D58 3.10981 0.00000 0.00022 -0.00016 0.00006 3.10987 D59 1.02083 0.00001 0.00013 -0.00002 0.00011 1.02094 D60 -3.11749 -0.00000 0.00023 -0.00028 -0.00005 -3.11754 D61 1.06311 -0.00001 0.00030 -0.00039 -0.00009 1.06302 D62 -1.02587 -0.00000 0.00021 -0.00024 -0.00003 -1.02590 D63 1.93379 0.00000 -0.00020 0.00017 -0.00003 1.93375 D64 -1.23851 -0.00000 -0.00027 0.00006 -0.00020 -1.23871 D65 -2.16855 0.00000 -0.00022 0.00010 -0.00012 -2.16867 D66 0.94234 -0.00000 -0.00028 -0.00001 -0.00029 0.94205 D67 -0.10431 0.00000 -0.00024 0.00024 -0.00001 -0.10432 D68 3.00658 0.00000 -0.00030 0.00013 -0.00017 3.00641 D69 -0.00024 0.00000 0.00009 -0.00007 0.00002 -0.00022 D70 -3.14099 0.00000 -0.00003 0.00010 0.00007 -3.14092 D71 3.13573 0.00000 0.00012 -0.00017 -0.00004 3.13568 D72 -0.00502 0.00000 0.00001 0.00000 0.00001 -0.00501 D73 3.14029 0.00000 -0.00005 0.00003 -0.00001 3.14028 D74 0.00726 0.00000 -0.00001 -0.00002 -0.00003 0.00724 D75 0.00418 0.00000 -0.00008 0.00013 0.00005 0.00422 D76 -3.12885 0.00000 -0.00004 0.00007 0.00003 -3.12882 D77 -3.13857 -0.00000 -0.00006 0.00007 0.00001 -3.13856 D78 0.00304 -0.00000 -0.00007 0.00009 0.00002 0.00307 D79 0.00220 -0.00000 0.00006 -0.00010 -0.00004 0.00216 D80 -3.13937 -0.00000 0.00005 -0.00008 -0.00003 -3.13940 D81 -0.00065 -0.00000 0.00009 -0.00015 -0.00006 -0.00071 D82 -3.14112 0.00000 -0.00000 0.00001 0.00001 -3.14111 D83 3.13220 -0.00000 0.00005 -0.00010 -0.00005 3.13215 D84 -0.00827 -0.00000 -0.00004 0.00006 0.00002 -0.00825 D85 0.00158 0.00000 -0.00017 0.00031 0.00014 0.00172 D86 -3.13450 -0.00000 -0.00023 0.00013 -0.00011 -3.13461 D87 3.13853 0.00000 0.00006 0.00006 0.00012 3.13865 D88 0.00244 -0.00000 -0.00001 -0.00012 -0.00013 0.00231 D89 -3.04143 -0.00001 -0.00043 -0.00063 -0.00106 -3.04249 D90 0.10085 -0.00001 -0.00035 -0.00079 -0.00115 0.09971 D91 0.10499 -0.00001 -0.00066 -0.00038 -0.00104 0.10395 D92 -3.03591 -0.00001 -0.00059 -0.00053 -0.00112 -3.03703 D93 -3.14146 -0.00000 0.00008 -0.00014 -0.00006 -3.14152 D94 0.00170 0.00000 -0.00005 0.00007 0.00003 0.00173 D95 0.00012 -0.00000 0.00008 -0.00016 -0.00008 0.00004 D96 -3.13991 -0.00000 -0.00004 0.00005 0.00001 -3.13990 D97 3.14073 0.00000 -0.00015 0.00026 0.00011 3.14084 D98 -0.00244 0.00000 -0.00003 0.00005 0.00002 -0.00242 D99 -0.00196 0.00000 -0.00006 0.00010 0.00004 -0.00192 D100 3.13805 -0.00000 0.00007 -0.00011 -0.00005 3.13800 D101 -3.13614 -0.00000 0.00003 -0.00015 -0.00012 -3.13626 D102 0.01318 -0.00001 0.00003 -0.00023 -0.00021 0.01297 D103 0.00477 -0.00000 -0.00004 0.00000 -0.00004 0.00473 D104 -3.12910 -0.00000 -0.00005 -0.00008 -0.00013 -3.12922 D105 3.13713 0.00000 -0.00005 0.00015 0.00010 3.13723 D106 -0.00247 0.00000 -0.00004 0.00014 0.00010 -0.00237 D107 -0.00380 -0.00000 0.00003 -0.00000 0.00002 -0.00378 D108 3.13979 -0.00000 0.00003 -0.00001 0.00002 3.13981 D109 -0.00247 0.00000 0.00003 -0.00000 0.00003 -0.00245 D110 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14040 D111 3.13151 0.00000 0.00004 0.00008 0.00012 3.13163 D112 -0.00640 0.00000 0.00001 0.00007 0.00008 -0.00632 D113 0.00055 0.00000 -0.00000 0.00000 0.00000 0.00055 D114 -3.13973 -0.00000 -0.00000 -0.00001 -0.00001 -3.13974 D115 3.14012 0.00000 -0.00000 0.00001 0.00000 3.14012 D116 -0.00016 -0.00000 -0.00000 -0.00001 -0.00001 -0.00017 D117 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D118 -3.14103 0.00000 -0.00003 0.00002 -0.00001 -3.14104 D119 3.13707 0.00000 0.00002 0.00001 0.00003 3.13711 D120 -0.00309 0.00000 -0.00000 0.00003 0.00003 -0.00307 D121 0.00181 -0.00000 -0.00001 0.00000 -0.00001 0.00180 D122 -3.14121 -0.00000 0.00002 -0.00002 -0.00001 -3.14121 D123 -3.14109 0.00000 -0.00001 0.00002 0.00000 -3.14108 D124 -0.00092 -0.00000 0.00002 -0.00001 0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000088 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.005624 0.000006 NO RMS Displacement 0.001073 0.000004 NO Predicted change in Energy=-2.204317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748429 -1.714712 2.573743 2 9 0 -3.568854 -1.112787 1.744786 3 9 0 -7.011696 -1.114059 -1.423740 4 8 0 -0.870587 0.269474 -1.267082 5 7 0 -2.118786 2.042971 0.708912 6 7 0 1.547050 -1.023189 0.239230 7 7 0 -1.811330 2.735762 -0.409771 8 7 0 -3.472940 3.764127 0.714982 9 7 0 8.643894 0.965902 -1.664184 10 6 0 -1.558033 -0.216622 -0.141997 11 6 0 -0.888494 -1.568332 0.264422 12 6 0 -1.428133 0.805312 1.012454 13 6 0 -3.036563 -0.462241 -0.473926 14 6 0 -0.805495 -2.526602 -0.926936 15 6 0 0.475656 -1.387831 0.875688 16 6 0 -3.968578 -0.894403 0.470998 17 6 0 -3.517545 -0.264044 -1.770459 18 6 0 2.649069 -0.972630 1.063665 19 6 0 -5.304811 -1.120357 0.184146 20 6 0 -4.850209 -0.477640 -2.109884 21 6 0 -3.110915 2.667872 1.362702 22 6 0 2.401652 -1.315761 2.370583 23 6 0 -5.723263 -0.902624 -1.120441 24 6 0 3.943886 -0.566249 0.497973 25 6 0 -2.653518 3.756030 -0.362007 26 6 0 5.126067 -0.606415 1.253162 27 6 0 4.007854 -0.124349 -0.832069 28 6 0 6.334778 -0.213184 0.703061 29 6 0 5.211828 0.270546 -1.393562 30 6 0 6.385156 0.229496 -0.627392 31 6 0 7.630112 0.635514 -1.199294 32 1 0 -1.531957 -2.011015 1.030948 33 1 0 -0.368636 1.028430 1.162106 34 1 0 -1.846775 0.414173 1.939621 35 1 0 -0.148598 -2.117527 -1.695837 36 1 0 -1.795897 -2.690520 -1.359225 37 1 0 -0.407037 -3.491837 -0.603667 38 1 0 -1.061548 1.225769 -1.331086 39 1 0 -2.811735 0.059980 -2.526879 40 1 0 -5.990956 -1.454007 0.953353 41 1 0 -5.210464 -0.320447 -3.120264 42 1 0 -3.525248 2.299313 2.290824 43 1 0 3.084614 -1.350751 3.207316 44 1 0 -2.667493 4.516301 -1.130950 45 1 0 5.109138 -0.954516 2.280671 46 1 0 3.095328 -0.094589 -1.416737 47 1 0 7.242892 -0.249224 1.295335 48 1 0 5.250285 0.612307 -2.422513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437163 0.000000 3 F 8.749867 4.678965 0.000000 4 O 4.616291 4.273481 6.296977 0.000000 5 N 5.081210 3.624161 6.201258 2.933913 0.000000 6 N 2.562411 5.333592 8.719280 3.128086 4.802113 7 N 5.938050 4.747877 6.549279 2.775348 1.351274 8 N 7.161886 4.985377 6.394812 4.786795 2.190010 9 N 9.353293 12.848862 15.794985 9.548196 11.073705 10 C 3.865136 2.899391 5.673685 1.405236 2.478760 11 C 2.834415 3.095696 6.367877 2.392354 3.840924 12 C 3.677712 2.966159 6.387112 2.407127 1.449461 13 C 5.018279 2.372600 4.138683 2.419908 2.918477 14 C 3.915175 4.095501 6.384279 2.817442 5.028094 15 C 1.750614 4.145967 7.837267 3.024978 4.304572 16 C 5.229206 1.352778 3.591496 3.738058 3.479440 17 C 6.258998 3.616620 3.612731 2.746710 3.664168 18 C 2.538397 6.256688 9.976851 4.400361 5.652622 19 C 6.534917 2.334353 2.344950 4.868269 4.520263 20 C 7.403476 4.111419 2.355387 4.135926 4.664736 21 C 5.963908 3.827412 6.106009 4.205609 1.342484 22 C 1.712771 6.006644 10.151290 5.143260 5.871677 23 C 7.495950 3.590985 1.340431 4.994375 5.001531 24 C 3.979791 7.635085 11.136330 5.195479 6.603675 25 C 7.079611 5.383475 6.621084 4.019214 2.089828 26 C 4.704889 8.723518 12.439807 6.563435 7.733263 27 C 4.975205 8.063728 11.079715 4.913606 6.678894 28 C 6.079584 9.998821 13.544860 7.485433 8.749458 29 C 6.293067 9.426729 12.301730 6.083730 7.829418 30 C 6.767562 10.320430 13.487585 7.283997 8.797240 31 C 8.192493 11.710722 14.747674 8.508846 10.033105 32 H 2.769146 2.337804 6.071043 3.304389 4.108878 33 H 3.281064 3.894320 7.443595 2.594016 2.073090 34 H 3.416043 2.309789 6.350125 3.355119 2.059518 35 H 4.381350 4.954346 6.941404 2.530390 5.193670 36 H 4.784771 3.907365 5.449215 3.102620 5.175653 37 H 3.819582 4.601326 7.067381 3.847396 5.940290 38 H 5.212498 4.606129 6.394344 0.977273 2.438681 39 H 6.468434 4.493966 4.498327 2.323582 3.857820 40 H 6.936349 2.570871 2.609223 5.841139 5.223247 41 H 8.359072 5.195325 2.598547 4.755715 5.459561 42 H 5.869987 3.455789 6.132243 4.881205 2.132203 43 H 2.447784 6.816470 11.110273 6.187809 6.695875 44 H 8.013663 6.385057 7.117498 4.613344 3.131060 45 H 4.436167 8.695963 12.675280 7.059873 7.981118 46 H 4.904759 7.446024 10.158311 3.985401 6.022834 47 H 6.779384 10.855488 14.537351 8.524293 9.656038 48 H 7.116481 9.905531 12.423125 6.238399 8.133623 6 7 8 9 10 6 N 0.000000 7 N 5.082286 0.000000 8 N 6.953059 2.254672 0.000000 9 N 7.612139 10.677906 12.661285 0.000000 10 C 3.230700 2.975304 4.499738 10.382424 0.000000 11 C 2.495934 4.453245 5.942851 10.050288 1.562235 12 C 3.576731 2.428209 3.608920 10.422855 1.547249 13 C 4.672554 3.425279 4.412041 11.827484 1.535108 14 C 3.025667 5.382531 7.027405 10.101093 2.553126 15 C 1.298433 4.887405 6.493065 8.871929 2.557987 16 C 5.521997 4.313650 4.691171 12.926492 2.577960 17 C 5.501388 3.709647 4.733452 12.223938 2.548299 18 C 1.377206 5.984843 7.748383 6.865638 4.441269 19 C 6.852772 5.237060 5.243636 14.224457 3.868004 20 C 6.836730 4.738261 5.279140 13.578412 3.844364 21 C 6.048369 2.198907 1.323774 12.257010 3.604979 22 C 2.314867 6.472591 7.940851 7.775019 4.816666 23 C 7.397343 5.389445 5.496479 14.498353 4.333254 24 C 2.453684 6.696999 8.591190 5.395599 5.550037 25 C 6.391181 1.323824 1.353300 11.709483 4.126798 26 C 3.743144 7.878006 9.660963 4.833032 6.839269 27 C 2.830398 6.497805 8.571808 4.834659 5.609261 28 C 4.877868 8.734630 10.583500 3.510856 7.937922 29 C 4.215490 7.507988 9.595637 3.512241 6.901794 30 C 5.072230 8.573862 10.558297 2.592129 7.970500 31 C 6.467170 9.704391 11.693178 1.163200 9.287950 32 H 3.329099 4.968462 6.100780 10.939549 2.143904 33 H 2.954775 2.732608 4.161809 9.445502 2.159978 34 H 4.058989 3.303130 3.919992 11.106123 2.194176 35 H 2.795940 5.288956 7.173364 9.317535 2.830965 36 H 4.063292 5.508742 6.984072 11.065788 2.767380 37 H 3.259317 6.386910 7.986714 10.144727 3.502137 38 H 3.785299 1.921217 4.055177 9.714633 1.934147 39 H 5.274810 3.555667 4.966644 11.523731 2.708494 40 H 7.584004 6.073018 5.798806 15.062746 4.730933 41 H 7.579185 5.314254 5.866160 13.989929 4.713927 42 H 6.401270 3.228191 2.152137 12.864995 4.014783 43 H 3.358711 7.331656 8.681890 7.746224 5.835950 44 H 7.094062 2.103196 2.149878 11.867483 4.960796 45 H 4.106175 8.291532 9.918116 5.634216 7.131968 46 H 2.449834 5.753274 7.910502 5.654419 4.826346 47 H 5.844399 9.684858 11.457436 3.492577 8.917582 48 H 4.844964 7.643729 9.791449 3.495237 7.227798 11 12 13 14 15 11 C 0.000000 12 C 2.546556 0.000000 13 C 2.526419 2.530427 0.000000 14 C 1.531177 3.905197 3.073186 0.000000 15 C 1.505700 2.907403 3.874771 2.487488 0.000000 16 C 3.159711 3.104201 1.395815 3.824054 4.489817 17 C 3.571248 3.640572 1.397005 3.631242 4.920431 18 C 3.675324 4.448289 5.911945 4.279174 2.220687 19 C 4.439706 4.407145 2.451760 4.843127 5.827828 20 C 4.745748 4.806825 2.442521 4.685865 6.173080 21 C 4.908239 2.534474 3.629923 6.126987 5.435936 22 C 3.914687 4.583746 6.196282 4.756633 2.439133 23 C 5.073066 5.090621 2.798263 5.182586 6.530432 24 C 4.940710 5.568165 7.048551 5.331976 3.584172 25 C 5.644162 3.478139 4.237106 6.573113 6.146782 26 C 6.170724 6.708834 8.344588 6.604799 4.730690 27 C 5.221265 5.815195 7.061604 5.380348 4.121801 28 C 7.362370 7.835551 9.448247 7.680644 5.978203 29 C 6.583639 7.082652 8.331786 6.652064 5.507362 30 C 7.545429 8.004258 9.448324 7.706572 6.308501 31 C 8.919980 9.325903 10.747519 9.012914 7.719178 32 H 1.094338 2.818301 2.631955 2.151020 2.107836 33 H 2.796295 1.093029 3.466488 4.146468 2.575496 34 H 2.766753 1.089903 2.830001 4.236694 3.126157 35 H 2.166027 4.185097 3.545896 1.090901 2.744975 36 H 2.172306 4.240395 2.699672 1.092996 3.442643 37 H 2.164544 4.703188 4.013688 1.093137 2.719279 38 H 3.222203 2.409014 2.735834 3.782749 3.750167 39 H 3.760534 3.872564 2.130229 3.643519 4.947783 40 H 5.150031 5.091893 3.427706 5.619160 6.467417 41 H 5.629631 5.714256 3.427690 5.392733 7.031280 42 H 5.100731 2.874745 3.938126 6.406285 5.621821 43 H 4.949096 5.461769 7.197902 5.797207 3.499218 44 H 6.491122 4.461125 5.035253 7.287740 6.983176 45 H 6.357171 6.887763 8.612931 6.909636 4.861162 46 H 4.568265 5.212724 6.214832 4.622879 3.713538 47 H 8.301944 8.739494 10.432778 8.654564 6.875174 48 H 7.046943 7.512491 8.580413 6.982977 6.138058 16 17 18 19 20 16 C 0.000000 17 C 2.371689 0.000000 18 C 6.644594 6.823597 0.000000 19 C 1.385229 2.783536 8.003724 0.000000 20 C 2.758971 1.391699 8.158162 2.425350 0.000000 21 C 3.771012 4.310241 6.820565 4.533525 4.997824 22 C 6.660766 7.300085 1.373678 8.013007 8.565426 23 C 2.368895 2.386524 8.652812 1.387247 1.386302 24 C 7.919312 7.804490 1.470273 9.270595 9.173052 25 C 4.904061 4.346410 7.246392 5.577346 5.079812 26 C 9.132759 9.163598 2.511084 10.498103 10.528663 27 C 8.118771 7.584967 2.481871 9.420746 8.956724 28 C 10.328459 10.158207 3.780376 11.686415 11.536314 29 C 9.439997 8.753844 3.761805 10.724900 10.115210 30 C 10.472316 9.980665 4.273537 11.795594 11.354790 31 C 11.817789 11.198468 5.702446 13.126661 12.562909 32 H 2.738154 3.852577 4.308166 3.967969 4.819426 33 H 4.139385 4.492889 3.622220 5.471702 5.749666 34 H 2.893315 4.125062 4.785723 4.170670 5.120003 35 H 4.558887 3.845877 4.092992 5.578102 4.996580 36 H 3.360996 3.003492 5.345958 4.142449 3.845666 37 H 4.537195 4.631988 4.297230 5.498433 5.576366 38 H 4.024110 2.905945 4.933201 5.079913 4.226355 39 H 3.352074 1.084127 6.616545 3.867593 2.149021 40 H 2.153099 3.866901 8.654128 1.083419 3.411455 41 H 3.843029 2.165902 8.927646 3.401159 1.084140 42 H 3.702449 4.802590 7.094626 4.393071 5.369657 43 H 7.579130 8.339525 2.219891 8.920488 9.591473 44 H 5.790923 4.897271 7.950505 6.360569 5.537329 45 H 9.256536 9.555525 2.744699 10.624183 10.894631 46 H 7.355407 6.624494 2.668800 8.612628 7.984907 47 H 11.260233 11.188669 4.656200 12.626895 12.565460 48 H 9.779060 8.835610 4.629448 11.009398 10.163941 21 22 23 24 25 21 C 0.000000 22 C 6.875577 0.000000 23 C 5.073342 8.852806 0.000000 24 C 7.808811 2.539079 9.807455 0.000000 25 C 2.089958 7.664520 5.630418 7.933940 0.000000 26 C 8.864584 3.028901 11.109892 1.403380 9.064307 27 C 7.955527 3.775755 9.766448 1.402989 7.723483 28 C 9.897310 4.412005 12.214616 2.425507 9.883244 29 C 9.089126 4.958048 11.001233 2.426068 8.664662 30 C 10.004075 5.219576 12.171220 2.803472 9.705901 31 C 11.227821 6.624824 13.441901 4.232400 10.779226 32 H 4.949258 4.213227 4.839840 5.688257 6.037966 33 H 3.201267 3.824938 6.132782 4.645634 3.870841 34 H 2.647649 4.607336 5.111270 6.047424 4.137189 35 H 6.405469 4.866454 5.734453 4.895681 6.523221 36 H 6.152278 5.781077 4.321781 6.395844 6.579359 37 H 7.008537 4.633595 5.935768 5.357537 7.591881 38 H 3.679140 5.670581 5.128939 5.622380 3.142564 39 H 4.692489 7.284038 3.373672 7.428345 4.286315 40 H 5.045007 8.512552 2.162477 9.984817 6.325596 41 H 5.782313 9.438452 2.145037 9.846532 5.546496 42 H 1.081165 6.942858 5.169177 8.198398 3.149516 43 H 7.611604 1.080640 9.823899 2.948616 8.470268 44 H 3.135541 8.483509 6.221140 8.496825 1.081426 45 H 9.029598 2.732958 11.353905 2.164850 9.456840 46 H 7.339886 4.039336 8.860488 2.146771 6.999211 47 H 10.757106 5.072599 13.205456 3.408773 10.804063 48 H 9.405470 5.899655 11.153885 3.409532 8.752073 26 27 28 29 30 26 C 0.000000 27 C 2.414742 0.000000 28 C 1.385000 2.789103 0.000000 29 C 2.789545 1.385918 2.427105 0.000000 30 C 2.412578 2.412190 1.403071 1.401928 0.000000 31 C 3.718490 3.719274 2.452985 2.453373 1.428929 32 H 6.808199 6.141649 8.076214 7.520798 8.393489 33 H 5.733478 4.945634 6.832868 6.184448 7.032375 34 H 7.080492 6.499920 8.298222 7.807344 8.624868 35 H 6.229137 4.689877 7.170454 5.876090 7.024246 36 H 7.686459 6.367626 8.746320 7.607713 8.717322 37 H 6.510661 5.557284 7.609808 6.808164 7.744854 38 H 6.951390 5.269789 7.804741 6.345990 7.545935 39 H 8.817114 7.029449 9.703909 8.105943 9.392529 40 H 11.153318 10.243629 12.390562 11.575166 12.589722 41 H 11.227311 9.500088 12.162317 10.580876 11.873300 42 H 9.185056 8.507304 10.298240 9.696756 10.536424 43 H 2.922377 4.321235 4.257807 5.321816 5.300542 44 H 9.626308 8.135430 10.333078 8.954278 10.028994 45 H 1.085005 3.404579 2.130873 3.874443 3.389238 46 H 3.393262 1.084171 3.873196 2.147890 3.398686 47 H 2.147164 3.873876 1.084785 3.409626 2.159111 48 H 3.874442 2.148443 3.409806 1.084906 2.157995 31 32 33 34 35 31 C 0.000000 32 H 9.793958 0.000000 33 H 8.349285 3.257107 0.000000 34 H 9.985648 2.608896 1.779533 0.000000 35 H 8.266445 3.059474 4.255973 4.744456 0.000000 36 H 9.996886 2.498863 4.714316 4.530352 1.776295 37 H 9.054587 2.475933 4.853066 4.878327 1.774360 38 H 8.712675 4.034509 2.595203 3.460173 3.484846 39 H 10.541627 4.311031 4.529375 4.583254 3.538993 40 H 13.947526 4.494324 6.149517 4.651565 6.449156 41 H 13.018616 5.798448 6.603140 6.120172 5.557066 42 H 11.806405 4.913189 3.585157 2.548404 6.841323 43 H 6.635135 5.146383 4.665654 5.388934 5.923049 44 H 11.004810 6.969154 4.765301 5.189358 7.118399 45 H 4.581884 6.839747 5.932054 7.097490 6.693952 46 H 4.598325 5.574551 4.462135 5.995695 3.833175 47 H 2.675047 8.953870 7.719165 9.136589 8.189737 48 H 2.675889 8.050281 6.677943 8.332811 6.093274 36 37 38 39 40 36 H 0.000000 37 H 1.772544 0.000000 38 H 3.984643 4.818021 0.000000 39 H 3.156040 4.700715 2.419120 0.000000 40 H 4.947272 6.144690 6.057964 4.950921 0.000000 41 H 4.514174 6.282029 4.775505 2.500146 4.299824 42 H 6.419652 7.186010 4.510050 5.360408 4.685718 43 H 6.816720 5.594592 6.665299 8.344944 9.351844 44 H 7.262923 8.337744 3.666977 4.672069 7.143831 45 H 7.996378 6.722022 7.475011 9.321050 11.190324 46 H 5.537711 4.946608 4.362373 6.012462 9.488198 47 H 9.731718 8.523037 8.833879 10.761062 13.292976 48 H 7.854166 7.222014 6.434810 8.081592 11.917702 41 42 43 44 45 41 H 0.000000 42 H 6.243633 0.000000 43 H 10.483707 7.606129 0.000000 44 H 5.815342 4.166452 9.291372 0.000000 45 H 11.664747 9.227141 2.261498 10.101732 0.000000 46 H 8.481698 7.956683 4.791651 7.385938 4.297177 47 H 13.213201 11.110305 4.707474 11.261120 2.453820 48 H 10.525405 10.103045 6.343399 8.921911 4.959315 46 47 48 46 H 0.000000 47 H 4.957977 0.000000 48 H 2.480953 4.305243 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740799 0.0625225 0.0595420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.4414720660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000024 0.000058 -0.000011 Rot= 1.000000 -0.000023 0.000000 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3404 443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3160 596. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610596 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028940 0.000000245 0.000047105 2 9 -0.000001793 -0.000004001 -0.000002803 3 9 -0.000006673 0.000000401 -0.000005799 4 8 -0.000043079 0.000018436 0.000001768 5 7 -0.000006507 -0.000017360 -0.000032089 6 7 -0.000013164 0.000010392 -0.000021770 7 7 0.000011504 0.000007007 0.000034479 8 7 -0.000022508 0.000043816 0.000030581 9 7 0.000024338 0.000025233 -0.000014703 10 6 0.000008271 0.000014858 -0.000023236 11 6 0.000000283 -0.000004913 0.000021259 12 6 -0.000004433 -0.000013304 0.000013319 13 6 0.000009759 -0.000005283 0.000062369 14 6 0.000001602 0.000018849 0.000018380 15 6 0.000000335 -0.000001285 -0.000058838 16 6 0.000024356 0.000014491 -0.000033866 17 6 -0.000009318 -0.000002092 -0.000011096 18 6 0.000034553 0.000012466 0.000012417 19 6 -0.000018567 -0.000004489 -0.000010856 20 6 0.000024174 0.000012709 -0.000012820 21 6 0.000009570 -0.000004195 0.000011170 22 6 -0.000026654 -0.000021630 -0.000019792 23 6 -0.000003450 -0.000007555 0.000032948 24 6 -0.000028165 0.000001738 -0.000010236 25 6 0.000006458 -0.000034982 -0.000034281 26 6 -0.000020357 -0.000009175 0.000014082 27 6 0.000004066 -0.000019570 0.000028613 28 6 0.000043657 0.000013144 -0.000017353 29 6 0.000000380 0.000013768 -0.000029809 30 6 -0.000006037 0.000007232 0.000016086 31 6 -0.000025581 -0.000038482 0.000017785 32 1 -0.000010394 0.000001277 -0.000008715 33 1 -0.000003398 0.000001992 0.000003729 34 1 0.000007826 -0.000004078 -0.000002063 35 1 0.000001352 -0.000003669 -0.000009629 36 1 -0.000000320 -0.000000459 -0.000002166 37 1 0.000003506 0.000000247 -0.000001920 38 1 0.000017744 -0.000015695 0.000007683 39 1 -0.000007648 0.000001865 -0.000005583 40 1 0.000002872 0.000000653 0.000000087 41 1 0.000001144 0.000002834 0.000002013 42 1 0.000004870 -0.000013443 -0.000004601 43 1 -0.000008889 -0.000008995 0.000000661 44 1 -0.000000588 0.000002154 0.000007096 45 1 0.000005242 0.000007105 -0.000011641 46 1 -0.000001702 0.000003302 -0.000002569 47 1 -0.000007331 -0.000001000 -0.000004958 48 1 -0.000000243 -0.000000558 0.000009564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062369 RMS 0.000017689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037571 RMS 0.000009209 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.97D-07 DEPred=-2.20D-07 R= 8.95D-01 Trust test= 8.95D-01 RLast= 3.63D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00188 0.00346 0.00407 0.00698 0.00724 Eigenvalues --- 0.00964 0.01075 0.01269 0.01487 0.01600 Eigenvalues --- 0.01686 0.01755 0.01785 0.01919 0.02001 Eigenvalues --- 0.02058 0.02069 0.02129 0.02134 0.02157 Eigenvalues --- 0.02167 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02260 0.02264 Eigenvalues --- 0.02273 0.02385 0.02495 0.02506 0.02670 Eigenvalues --- 0.02863 0.03683 0.03971 0.04814 0.04930 Eigenvalues --- 0.05342 0.05605 0.05684 0.05776 0.05837 Eigenvalues --- 0.06733 0.07625 0.07997 0.09341 0.12825 Eigenvalues --- 0.14594 0.15898 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16003 Eigenvalues --- 0.16008 0.16033 0.16077 0.16317 0.16902 Eigenvalues --- 0.17544 0.18620 0.19232 0.21966 0.22280 Eigenvalues --- 0.22610 0.23058 0.23196 0.23589 0.24022 Eigenvalues --- 0.24247 0.24688 0.24819 0.24947 0.24995 Eigenvalues --- 0.25000 0.25165 0.25402 0.25658 0.26038 Eigenvalues --- 0.26615 0.27479 0.28599 0.29215 0.30371 Eigenvalues --- 0.31450 0.32483 0.33247 0.33669 0.34421 Eigenvalues --- 0.34449 0.34485 0.34563 0.34772 0.35029 Eigenvalues --- 0.35336 0.35398 0.35410 0.35473 0.35489 Eigenvalues --- 0.35525 0.35609 0.35820 0.35848 0.35994 Eigenvalues --- 0.36117 0.40923 0.41070 0.41571 0.42301 Eigenvalues --- 0.42782 0.42943 0.44571 0.45315 0.46157 Eigenvalues --- 0.46486 0.46640 0.47402 0.47474 0.47517 Eigenvalues --- 0.48027 0.48234 0.48932 0.49501 0.52070 Eigenvalues --- 0.52939 0.53670 0.55257 0.56547 0.60416 Eigenvalues --- 0.62493 0.65102 1.25949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.27258526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43003 -0.03169 -0.25226 -0.32292 0.10302 RFO-DIIS coefs: 0.03654 0.02626 -0.00391 0.00494 0.00998 Iteration 1 RMS(Cart)= 0.00120193 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30818 0.00004 0.00011 0.00005 0.00016 3.30834 R2 3.23667 -0.00003 -0.00001 -0.00008 -0.00009 3.23658 R3 2.55638 -0.00000 0.00002 -0.00002 0.00000 2.55638 R4 2.53305 0.00001 -0.00006 0.00005 -0.00001 2.53303 R5 2.65551 -0.00002 -0.00008 0.00003 -0.00004 2.65547 R6 1.84678 -0.00002 0.00001 -0.00003 -0.00002 1.84676 R7 2.55354 -0.00002 -0.00009 0.00003 -0.00006 2.55347 R8 2.73909 -0.00001 -0.00001 0.00002 0.00001 2.73909 R9 2.53693 0.00000 0.00009 -0.00007 0.00002 2.53695 R10 2.45368 0.00001 -0.00001 0.00002 0.00001 2.45369 R11 2.60254 0.00002 0.00003 0.00003 0.00006 2.60260 R12 2.50166 -0.00001 0.00001 -0.00002 -0.00001 2.50166 R13 2.50157 0.00002 -0.00007 0.00010 0.00004 2.50161 R14 2.55737 0.00003 0.00002 0.00004 0.00005 2.55742 R15 2.19813 0.00003 0.00002 0.00001 0.00003 2.19816 R16 2.95220 -0.00001 0.00005 -0.00004 0.00001 2.95221 R17 2.92388 -0.00002 0.00005 -0.00007 -0.00002 2.92386 R18 2.90093 -0.00002 0.00011 -0.00015 -0.00004 2.90089 R19 2.89351 -0.00002 0.00001 -0.00007 -0.00005 2.89345 R20 2.84536 -0.00001 -0.00002 -0.00001 -0.00002 2.84534 R21 2.06800 0.00000 -0.00005 0.00004 -0.00001 2.06799 R22 2.06553 -0.00000 0.00001 -0.00001 -0.00000 2.06552 R23 2.05962 -0.00000 -0.00004 0.00002 -0.00002 2.05960 R24 2.63771 -0.00003 0.00002 -0.00008 -0.00006 2.63765 R25 2.63996 0.00002 0.00006 -0.00001 0.00005 2.64001 R26 2.06150 0.00000 0.00002 -0.00000 0.00002 2.06152 R27 2.06546 0.00000 -0.00003 0.00002 -0.00001 2.06545 R28 2.06573 0.00000 -0.00002 0.00002 -0.00000 2.06573 R29 2.61770 0.00001 -0.00004 0.00004 0.00001 2.61771 R30 2.62993 -0.00002 -0.00003 -0.00001 -0.00004 2.62989 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59587 0.00000 -0.00001 0.00001 -0.00000 2.59587 R33 2.77841 -0.00001 0.00003 -0.00005 -0.00002 2.77839 R34 2.62152 -0.00001 0.00004 -0.00005 -0.00000 2.62151 R35 2.04737 -0.00000 0.00001 -0.00001 -0.00000 2.04737 R36 2.61973 0.00002 0.00002 0.00002 0.00004 2.61977 R37 2.04873 -0.00000 0.00002 -0.00002 0.00000 2.04873 R38 2.04311 -0.00000 -0.00003 0.00001 -0.00002 2.04308 R39 2.04211 -0.00000 0.00000 -0.00001 -0.00001 2.04210 R40 2.65200 0.00001 0.00004 -0.00000 0.00004 2.65204 R41 2.65127 -0.00002 0.00009 -0.00009 -0.00000 2.65126 R42 2.04360 -0.00000 -0.00003 0.00002 -0.00001 2.04359 R43 2.61727 0.00003 -0.00001 0.00006 0.00005 2.61732 R44 2.05036 -0.00001 -0.00003 -0.00002 -0.00004 2.05032 R45 2.61901 0.00001 -0.00005 0.00005 0.00000 2.61901 R46 2.04879 0.00000 -0.00003 0.00002 -0.00001 2.04878 R47 2.65142 -0.00002 0.00005 -0.00006 -0.00001 2.65141 R48 2.04995 -0.00001 0.00000 -0.00002 -0.00002 2.04992 R49 2.64926 0.00001 0.00003 -0.00001 0.00002 2.64928 R50 2.05018 -0.00001 0.00001 -0.00003 -0.00002 2.05015 R51 2.70029 -0.00001 -0.00007 0.00002 -0.00004 2.70024 A1 1.56265 -0.00001 -0.00005 -0.00000 -0.00005 1.56260 A2 1.87061 0.00001 -0.00018 0.00019 0.00001 1.87062 A3 2.09755 -0.00001 0.00004 0.00004 0.00008 2.09763 A4 1.90994 0.00000 0.00003 -0.00007 -0.00004 1.90990 A5 2.27525 0.00000 -0.00005 0.00003 -0.00002 2.27522 A6 1.95751 -0.00001 -0.00002 -0.00002 -0.00004 1.95747 A7 1.79314 0.00001 -0.00014 0.00018 0.00003 1.79317 A8 1.79143 -0.00002 -0.00019 0.00011 -0.00009 1.79135 A9 1.87332 0.00001 -0.00013 0.00016 0.00003 1.87335 A10 1.90481 0.00000 0.00003 0.00012 0.00016 1.90496 A11 1.93200 -0.00001 0.00006 -0.00008 -0.00003 1.93198 A12 1.91919 -0.00001 -0.00009 -0.00002 -0.00011 1.91908 A13 1.90773 0.00000 0.00003 -0.00006 -0.00003 1.90770 A14 1.92610 0.00000 0.00009 -0.00011 -0.00002 1.92607 A15 1.94155 0.00001 0.00001 0.00003 0.00004 1.94159 A16 1.97162 0.00000 -0.00007 0.00006 -0.00002 1.97160 A17 1.85483 -0.00001 -0.00006 -0.00000 -0.00006 1.85477 A18 1.91961 -0.00001 -0.00004 -0.00005 -0.00009 1.91952 A19 1.90044 -0.00000 0.00011 -0.00010 0.00001 1.90044 A20 1.87219 0.00001 0.00007 0.00006 0.00013 1.87232 A21 1.94735 -0.00003 0.00003 -0.00007 -0.00005 1.94730 A22 1.89256 0.00000 0.00007 -0.00002 0.00004 1.89261 A23 1.87712 0.00002 -0.00009 0.00009 -0.00000 1.87712 A24 1.89479 0.00001 0.00003 0.00003 0.00006 1.89485 A25 1.94491 0.00001 -0.00003 -0.00001 -0.00003 1.94488 A26 1.90616 -0.00001 -0.00001 -0.00002 -0.00002 1.90614 A27 2.14870 0.00002 0.00008 0.00000 0.00009 2.14879 A28 2.10549 -0.00002 -0.00004 -0.00001 -0.00005 2.10545 A29 2.02897 -0.00001 -0.00005 0.00001 -0.00004 2.02893 A30 1.92449 0.00001 0.00006 0.00004 0.00010 1.92459 A31 1.93101 0.00000 -0.00003 0.00002 -0.00001 1.93100 A32 1.92014 -0.00000 -0.00005 -0.00001 -0.00006 1.92008 A33 1.89981 -0.00000 0.00001 -0.00001 -0.00000 1.89981 A34 1.89659 -0.00000 0.00001 -0.00004 -0.00002 1.89656 A35 1.89108 0.00000 -0.00000 -0.00000 -0.00001 1.89107 A36 1.98158 0.00000 0.00002 -0.00000 0.00002 1.98160 A37 2.10896 -0.00001 0.00001 -0.00006 -0.00005 2.10891 A38 2.19228 0.00001 -0.00003 0.00006 0.00003 2.19231 A39 2.08303 -0.00000 0.00004 -0.00005 -0.00001 2.08302 A40 2.04170 -0.00001 -0.00007 0.00004 -0.00003 2.04166 A41 2.15846 0.00001 0.00003 0.00001 0.00004 2.15851 A42 2.13444 0.00000 0.00003 -0.00001 0.00002 2.13446 A43 2.05533 0.00001 -0.00002 0.00007 0.00005 2.05538 A44 2.09338 -0.00001 -0.00001 -0.00006 -0.00007 2.09332 A45 2.00011 -0.00000 -0.00001 -0.00001 -0.00001 2.00009 A46 2.07661 -0.00000 0.00004 -0.00005 -0.00000 2.07661 A47 2.20646 0.00001 -0.00004 0.00005 0.00002 2.20648 A48 2.04892 -0.00000 0.00001 -0.00001 -0.00000 2.04891 A49 2.11078 -0.00000 0.00003 -0.00002 0.00001 2.11079 A50 2.12349 0.00000 -0.00004 0.00003 -0.00000 2.12348 A51 2.06694 0.00000 0.00001 0.00000 0.00001 2.06694 A52 2.12145 -0.00000 0.00002 -0.00002 -0.00000 2.12145 A53 2.09480 0.00000 -0.00003 0.00002 -0.00001 2.09479 A54 1.92762 0.00001 0.00009 -0.00003 0.00007 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-3.07213 D43 1.12633 0.00000 -0.00003 0.00004 0.00001 1.12635 D44 -0.97364 0.00000 -0.00003 0.00005 0.00002 -0.97361 D45 -0.96632 -0.00000 0.00013 -0.00017 -0.00004 -0.96636 D46 -3.05096 0.00000 0.00001 -0.00012 -0.00011 -3.05106 D47 1.13226 0.00000 0.00001 -0.00011 -0.00010 1.13216 D48 -3.09495 0.00000 0.00043 -0.00021 0.00022 -3.09473 D49 0.05257 0.00000 0.00039 -0.00004 0.00036 0.05293 D50 1.12839 -0.00001 0.00053 -0.00032 0.00022 1.12861 D51 -2.00727 -0.00000 0.00050 -0.00015 0.00035 -2.00692 D52 -0.98435 0.00000 0.00057 -0.00018 0.00039 -0.98396 D53 2.16318 0.00000 0.00053 -0.00001 0.00052 2.16370 D54 1.12723 0.00000 0.00012 -0.00024 -0.00012 1.12712 D55 -0.97539 -0.00000 0.00009 -0.00026 -0.00017 -0.97557 D56 -3.06432 0.00000 0.00014 -0.00026 -0.00012 -3.06444 D57 -1.07069 0.00000 0.00024 -0.00030 -0.00006 -1.07075 D58 3.10987 -0.00000 0.00021 -0.00032 -0.00011 3.10976 D59 1.02094 0.00000 0.00026 -0.00032 -0.00006 1.02088 D60 -3.11754 -0.00000 0.00012 -0.00029 -0.00017 -3.11771 D61 1.06302 -0.00000 0.00009 -0.00031 -0.00022 1.06280 D62 -1.02590 -0.00000 0.00014 -0.00031 -0.00017 -1.02607 D63 1.93375 -0.00000 -0.00028 0.00019 -0.00010 1.93365 D64 -1.23871 -0.00000 -0.00025 0.00010 -0.00015 -1.23886 D65 -2.16867 0.00000 -0.00036 0.00023 -0.00013 -2.16880 D66 0.94205 0.00001 -0.00033 0.00015 -0.00018 0.94187 D67 -0.10432 -0.00000 -0.00021 0.00012 -0.00010 -0.10441 D68 3.00641 0.00000 -0.00018 0.00003 -0.00015 3.00626 D69 -0.00022 0.00000 -0.00003 0.00005 0.00002 -0.00020 D70 -3.14092 0.00000 0.00000 0.00010 0.00010 -3.14082 D71 3.13568 -0.00000 0.00001 -0.00011 -0.00011 3.13558 D72 -0.00501 -0.00000 0.00004 -0.00006 -0.00003 -0.00504 D73 3.14028 -0.00000 0.00004 -0.00010 -0.00006 3.14022 D74 0.00724 -0.00000 0.00003 -0.00009 -0.00006 0.00718 D75 0.00422 0.00000 0.00001 0.00006 0.00007 0.00429 D76 -3.12882 0.00000 -0.00000 0.00007 0.00006 -3.12875 D77 -3.13856 0.00000 -0.00002 0.00008 0.00006 -3.13850 D78 0.00307 0.00000 -0.00001 0.00007 0.00007 0.00314 D79 0.00216 -0.00000 -0.00005 0.00004 -0.00002 0.00214 D80 -3.13940 -0.00000 -0.00004 0.00003 -0.00001 -3.13941 D81 -0.00071 -0.00000 -0.00003 -0.00003 -0.00006 -0.00077 D82 -3.14111 -0.00000 0.00002 -0.00002 -0.00000 -3.14112 D83 3.13215 -0.00000 -0.00002 -0.00004 -0.00006 3.13209 D84 -0.00825 0.00000 0.00003 -0.00003 0.00000 -0.00825 D85 0.00172 -0.00001 0.00017 -0.00037 -0.00020 0.00152 D86 -3.13461 -0.00000 -0.00010 -0.00018 -0.00028 -3.13488 D87 3.13865 -0.00000 0.00008 -0.00009 -0.00001 3.13864 D88 0.00231 0.00000 -0.00018 0.00010 -0.00008 0.00224 D89 -3.04249 -0.00001 -0.00131 -0.00034 -0.00165 -3.04414 D90 0.09971 -0.00001 -0.00135 -0.00040 -0.00174 0.09796 D91 0.10395 -0.00001 -0.00122 -0.00063 -0.00185 0.10210 D92 -3.03703 -0.00001 -0.00126 -0.00069 -0.00195 -3.03898 D93 -3.14152 -0.00000 -0.00006 0.00003 -0.00003 -3.14155 D94 0.00173 0.00000 0.00002 -0.00000 0.00002 0.00175 D95 0.00004 -0.00000 -0.00008 0.00004 -0.00004 0.00000 D96 -3.13990 0.00000 0.00001 0.00001 0.00001 -3.13988 D97 3.14084 0.00000 0.00010 -0.00004 0.00007 3.14091 D98 -0.00242 0.00000 0.00002 -0.00000 0.00002 -0.00240 D99 -0.00192 0.00000 0.00005 -0.00004 0.00001 -0.00191 D100 3.13800 -0.00000 -0.00003 -0.00001 -0.00004 3.13796 D101 -3.13626 -0.00000 -0.00010 -0.00006 -0.00016 -3.13642 D102 0.01297 -0.00000 -0.00020 -0.00010 -0.00031 0.01267 D103 0.00473 -0.00000 -0.00006 -0.00001 -0.00007 0.00466 D104 -3.12922 -0.00000 -0.00016 -0.00005 -0.00021 -3.12944 D105 3.13723 0.00000 0.00009 0.00005 0.00014 3.13737 D106 -0.00237 0.00000 0.00008 0.00007 0.00014 -0.00223 D107 -0.00378 0.00000 0.00005 -0.00000 0.00005 -0.00373 D108 3.13981 0.00000 0.00004 0.00002 0.00005 3.13986 D109 -0.00245 -0.00000 0.00004 -0.00002 0.00002 -0.00242 D110 -3.14040 0.00000 -0.00001 0.00000 -0.00001 -3.14041 D111 3.13163 0.00000 0.00014 0.00002 0.00017 3.13180 D112 -0.00632 0.00000 0.00009 0.00005 0.00013 -0.00619 D113 0.00055 0.00000 -0.00001 0.00003 0.00002 0.00057 D114 -3.13974 -0.00000 -0.00002 -0.00001 -0.00003 -3.13977 D115 3.14012 0.00000 -0.00000 0.00002 0.00002 3.14014 D116 -0.00017 -0.00000 -0.00001 -0.00003 -0.00003 -0.00020 D117 -0.00086 0.00000 -0.00000 0.00005 0.00005 -0.00082 D118 -3.14104 0.00000 -0.00003 0.00008 0.00006 -3.14098 D119 3.13711 0.00000 0.00005 0.00003 0.00008 3.13718 D120 -0.00307 0.00000 0.00003 0.00006 0.00009 -0.00298 D121 0.00180 -0.00000 -0.00001 -0.00006 -0.00007 0.00173 D122 -3.14121 -0.00000 0.00001 -0.00009 -0.00008 -3.14129 D123 -3.14108 -0.00000 -0.00001 -0.00001 -0.00002 -3.14110 D124 -0.00091 -0.00000 0.00002 -0.00004 -0.00003 -0.00094 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007601 0.000006 NO RMS Displacement 0.001202 0.000004 NO Predicted change in Energy=-1.068575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748462 -1.714443 2.573718 2 9 0 -3.569368 -1.112577 1.744482 3 9 0 -7.011341 -1.114493 -1.424980 4 8 0 -0.870588 0.270011 -1.266779 5 7 0 -2.119334 2.042850 0.709608 6 7 0 1.547059 -1.023000 0.239072 7 7 0 -1.812113 2.735886 -0.408948 8 7 0 -3.472770 3.764660 0.716914 9 7 0 8.643870 0.965456 -1.664824 10 6 0 -1.558107 -0.216357 -0.141885 11 6 0 -0.888507 -1.568084 0.264400 12 6 0 -1.428547 0.805205 1.012918 13 6 0 -3.036537 -0.462086 -0.474080 14 6 0 -0.805411 -2.526239 -0.927007 15 6 0 0.475666 -1.387570 0.875579 16 6 0 -3.968766 -0.894267 0.470578 17 6 0 -3.517202 -0.264101 -1.770791 18 6 0 2.649098 -0.972463 1.063532 19 6 0 -5.304900 -1.120420 0.183400 20 6 0 -4.849735 -0.477843 -2.110558 21 6 0 -3.110871 2.668009 1.364072 22 6 0 2.401673 -1.315712 2.370417 23 6 0 -5.723039 -0.902846 -1.121311 24 6 0 3.943937 -0.566209 0.497828 25 6 0 -2.653954 3.756407 -0.360569 26 6 0 5.125832 -0.604543 1.253596 27 6 0 4.008269 -0.126402 -0.832888 28 6 0 6.334613 -0.211629 0.703359 29 6 0 5.212272 0.268181 -1.394538 30 6 0 6.385300 0.228885 -0.627795 31 6 0 7.630302 0.634486 -1.199836 32 1 0 -1.532008 -2.010833 1.030845 33 1 0 -0.369117 1.028408 1.162917 34 1 0 -1.847349 0.413699 1.939846 35 1 0 -0.148617 -2.117093 -1.695971 36 1 0 -1.795811 -2.690310 -1.359228 37 1 0 -0.406789 -3.491414 -0.603766 38 1 0 -1.061682 1.226278 -1.330676 39 1 0 -2.811260 0.059882 -2.527105 40 1 0 -5.991207 -1.454092 0.952453 41 1 0 -5.209718 -0.320809 -3.121061 42 1 0 -3.524891 2.299204 2.292223 43 1 0 3.084641 -1.350978 3.207126 44 1 0 -2.667968 4.516892 -1.129296 45 1 0 5.108666 -0.950805 2.281698 46 1 0 3.095972 -0.098013 -1.417975 47 1 0 7.242478 -0.246237 1.296078 48 1 0 5.250992 0.608285 -2.424016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437739 0.000000 3 F 8.750090 4.678960 0.000000 4 O 4.616145 4.273483 6.296883 0.000000 5 N 5.080985 3.623573 6.201372 2.934013 0.000000 6 N 2.562503 5.334051 8.719154 3.128015 4.802424 7 N 5.937867 4.747196 6.549024 2.775407 1.351241 8 N 7.161500 4.985245 6.396510 4.787375 2.190085 9 N 9.353318 12.849310 15.794599 9.548141 11.074532 10 C 3.865104 2.899442 5.673689 1.405212 2.478716 11 C 2.834438 3.095989 6.367798 2.392368 3.840832 12 C 3.677511 2.965837 6.387189 2.407233 1.449465 13 C 5.018335 2.372565 4.138710 2.419850 2.918404 14 C 3.915178 4.095699 6.383931 2.817571 5.028069 15 C 1.750697 4.146433 7.837246 3.024843 4.304573 16 C 5.229544 1.352778 3.591505 3.738002 3.479107 17 C 6.258925 3.616597 3.612722 2.746610 3.664483 18 C 2.538427 6.257207 9.976821 4.400259 5.652903 19 C 6.535264 2.334333 2.344966 4.868206 4.520066 20 C 7.403474 4.111394 2.355395 4.135802 4.665010 21 C 5.963521 3.827239 6.107356 4.206025 1.342495 22 C 1.712724 6.007194 10.151372 5.143093 5.871774 23 C 7.496149 3.590968 1.340423 4.994300 5.001607 24 C 3.979802 7.635602 11.136244 5.195455 6.604188 25 C 7.079313 5.382957 6.621591 4.019524 2.089827 26 C 4.704888 8.723851 12.439687 6.563093 7.732855 27 C 4.975257 8.064488 11.079653 4.914128 6.680753 28 C 6.079620 9.999224 13.544722 7.485208 8.749396 29 C 6.293127 9.427467 12.301603 6.084201 7.831304 30 C 6.767581 10.320980 13.487408 7.284086 8.798177 31 C 8.192490 11.711270 14.747452 8.508963 10.034185 32 H 2.769269 2.338156 6.071045 3.304361 4.108587 33 H 3.280636 3.894052 7.443680 2.594236 2.073123 34 H 3.415994 2.309337 6.350138 3.355168 2.059513 35 H 4.381452 4.954523 6.940867 2.530555 5.193809 36 H 4.784737 3.907398 5.448787 3.102915 5.175669 37 H 3.819507 4.601634 7.067125 3.847468 5.940188 38 H 5.212365 4.606010 6.394259 0.977265 2.438888 39 H 6.468249 4.493978 4.498280 2.323528 3.858398 40 H 6.936816 2.570845 2.609250 5.841083 5.222927 41 H 8.358986 5.195301 2.598553 4.755573 5.459980 42 H 5.869425 3.455756 6.134025 4.881542 2.132130 43 H 2.447661 6.817037 11.110409 6.187671 6.696045 44 H 8.013354 6.384516 7.117923 4.613619 3.131047 45 H 4.436192 8.696151 12.675205 7.059289 7.979813 46 H 4.904820 7.446961 10.158300 3.986465 6.025721 47 H 6.779398 10.855765 14.537173 8.523884 9.655433 48 H 7.116543 9.906387 12.422998 6.239180 8.136294 6 7 8 9 10 6 N 0.000000 7 N 5.082636 0.000000 8 N 6.953323 2.254711 0.000000 9 N 7.612063 10.678915 12.661800 0.000000 10 C 3.230767 2.975160 4.500218 10.382502 0.000000 11 C 2.495944 4.453157 5.943176 10.050220 1.562242 12 C 3.577066 2.428241 3.608994 10.423510 1.547239 13 C 4.672532 3.424979 4.412952 11.827411 1.535087 14 C 3.025488 5.382546 7.027993 10.100753 2.553140 15 C 1.298436 4.887416 6.493134 8.871862 2.557969 16 C 5.522181 4.313088 4.691726 12.926604 2.577974 17 C 5.501110 3.709699 4.735141 12.223531 2.548267 18 C 1.377236 5.985186 7.748402 6.865621 4.441317 19 C 6.852877 5.236557 5.244553 14.224450 3.868022 20 C 6.836441 4.738215 5.281048 13.577892 3.844328 21 C 6.048594 2.198859 1.323793 12.257522 3.605350 22 C 2.314882 6.472736 7.940612 7.775083 4.816648 23 C 7.397256 5.389172 5.498035 14.498069 4.333266 24 C 2.453699 6.697626 8.591389 5.395593 5.550146 25 C 6.391464 1.323820 1.353328 11.710308 4.126931 26 C 3.743259 7.877665 9.659913 4.833080 6.839086 27 C 2.830290 6.499944 8.573692 4.834570 5.609823 28 C 4.877967 8.734656 10.582807 3.510909 7.937852 29 C 4.215402 7.510189 9.597580 3.512138 6.902314 30 C 5.072204 8.574995 10.558953 2.592123 7.970701 31 C 6.467114 9.705699 11.694021 1.163217 9.288167 32 H 3.329170 4.968179 6.100936 10.939535 2.143857 33 H 2.955249 2.732851 4.161568 9.446376 2.160010 34 H 4.059401 3.303124 3.920012 11.106923 2.194137 35 H 2.795844 5.289145 7.174052 9.317237 2.831014 36 H 4.063159 5.508802 6.984926 11.065484 2.767466 37 H 3.258981 6.386874 7.987179 10.144159 3.502123 38 H 3.785352 1.921366 4.055780 9.714805 1.934129 39 H 5.274401 3.556105 4.968565 11.523176 2.708500 40 H 7.584207 6.072409 5.799429 15.062862 4.730955 41 H 7.578759 5.314382 5.868398 13.989174 4.713880 42 H 6.401339 3.228099 2.152179 12.865296 4.015118 43 H 3.358731 7.331892 8.681620 7.746405 5.835953 44 H 7.094314 2.103181 2.149896 11.868326 4.960889 45 H 4.106407 8.290262 9.915906 5.634249 7.131552 46 H 2.449599 5.756598 7.913682 5.654297 4.827304 47 H 5.844521 9.684307 11.455971 3.492712 8.917339 48 H 4.844817 7.646872 9.794497 3.495077 7.228554 11 12 13 14 15 11 C 0.000000 12 C 2.546454 0.000000 13 C 2.526384 2.530380 0.000000 14 C 1.531149 3.905142 3.073076 0.000000 15 C 1.505687 2.907431 3.874748 2.487377 0.000000 16 C 3.159831 3.104038 1.395783 3.824055 4.490027 17 C 3.571052 3.640733 1.397031 3.630847 4.920209 18 C 3.675326 4.448578 5.911952 4.279030 2.220686 19 C 4.439762 4.407068 2.451765 4.843009 5.827986 20 C 4.745564 4.806958 2.442539 4.685432 6.172885 21 C 4.908428 2.534475 3.630678 6.127349 5.435954 22 C 3.914624 4.583849 6.196286 4.756445 2.439099 23 C 5.073011 5.090681 2.798298 5.182299 6.530426 24 C 4.940724 5.568633 7.048579 5.331808 3.584165 25 C 5.644254 3.478172 4.237327 6.573402 6.146795 26 C 6.170834 6.708592 8.344425 6.605118 4.730759 27 C 5.221197 5.816688 7.061920 5.379553 4.121734 28 C 7.362480 7.835587 9.448150 7.680850 5.978274 29 C 6.583574 7.084117 8.332069 6.651306 5.507303 30 C 7.545421 8.005017 9.448391 7.706268 6.308474 31 C 8.919944 9.326745 10.747588 9.012539 7.719124 32 H 1.094331 2.817995 2.631924 2.150994 2.107918 33 H 2.796224 1.093028 3.466476 4.146523 2.575495 34 H 2.766580 1.089893 2.829878 4.236475 3.126281 35 H 2.166079 4.185227 3.545722 1.090909 2.744960 36 H 2.172270 4.240352 2.699606 1.092989 3.442542 37 H 2.164477 4.703041 4.013629 1.093136 2.719071 38 H 3.222222 2.409217 2.735759 3.782857 3.750094 39 H 3.760286 3.872876 2.130284 3.643043 4.947450 40 H 5.150142 5.091753 3.427703 5.619106 6.467671 41 H 5.629379 5.714451 3.427708 5.392191 7.030982 42 H 5.100834 2.874598 3.938991 6.406553 5.621711 43 H 4.949008 5.461917 7.197932 5.796965 3.499171 44 H 6.491210 4.461151 5.035412 7.288055 6.983168 45 H 6.357406 6.886837 8.612635 6.910433 4.861340 46 H 4.568103 5.215009 6.215396 4.621484 3.713402 47 H 8.302082 8.739130 10.432555 8.655001 6.875261 48 H 7.046816 7.514488 8.580856 6.981855 6.137957 16 17 18 19 20 16 C 0.000000 17 C 2.371656 0.000000 18 C 6.644834 6.823373 0.000000 19 C 1.385233 2.783524 8.003911 0.000000 20 C 2.758945 1.391679 8.157940 2.425350 0.000000 21 C 3.771488 4.311582 6.820601 4.534307 4.999309 22 C 6.661043 7.299902 1.373677 8.013266 8.565283 23 C 2.368894 2.386532 8.652806 1.387245 1.386325 24 C 7.919547 7.804261 1.470263 9.270760 9.172794 25 C 4.903907 4.347230 7.246560 5.577352 5.080629 26 C 9.132840 9.163234 2.511116 10.498172 10.528320 27 C 8.119220 7.584942 2.481849 9.421041 8.956572 28 C 10.328591 10.157875 3.780425 11.686510 11.535971 29 C 9.440413 8.753776 3.761804 10.725157 10.114999 30 C 10.472563 9.980432 4.273527 11.795738 11.354473 31 C 11.818026 11.198227 5.702413 13.126785 12.562564 32 H 2.738322 3.852432 4.308239 3.968086 4.819313 33 H 4.139261 4.493068 3.622566 5.471642 5.749814 34 H 2.893084 4.125124 4.786168 4.170526 5.120053 35 H 4.558813 3.845327 4.092950 5.577871 4.995951 36 H 3.360907 3.003175 5.345837 4.142217 3.845251 37 H 4.537297 4.631648 4.296911 5.498430 5.576002 38 H 4.023973 2.905943 4.933212 5.079794 4.226297 39 H 3.352062 1.084126 6.616186 3.867581 2.148962 40 H 2.153108 3.866889 8.654430 1.083419 3.411460 41 H 3.843005 2.165885 8.927287 3.401162 1.084142 42 H 3.703198 4.804027 7.094478 4.394246 5.371377 43 H 7.579434 8.339382 2.219903 8.920788 9.591373 44 H 5.790709 4.898021 7.950641 6.360492 5.538083 45 H 9.256518 9.555094 2.744790 10.624216 10.894280 46 H 7.356030 6.624661 2.668752 8.613034 7.984873 47 H 11.260257 11.188241 4.656246 12.626913 12.565048 48 H 9.779585 8.835666 4.629429 11.009718 10.163789 21 22 23 24 25 21 C 0.000000 22 C 6.875384 0.000000 23 C 5.074599 8.852884 0.000000 24 C 7.809025 2.539079 9.807413 0.000000 25 C 2.089922 7.664466 5.630865 7.934357 0.000000 26 C 8.863695 3.028877 11.109778 1.403400 9.063581 27 C 7.957231 3.775814 9.766494 1.402987 7.725575 28 C 9.896769 4.412041 12.214506 2.425552 9.882894 29 C 9.090864 4.958132 11.001226 2.426093 8.666852 30 C 10.004706 5.219611 12.171123 2.803472 9.706850 31 C 11.228608 6.624843 13.441773 4.232377 10.780385 32 H 4.949283 4.213252 4.839850 5.688323 6.037868 33 H 3.200932 3.824949 6.132855 4.646244 3.870848 34 H 2.647625 4.607650 5.111257 6.048027 4.137175 35 H 6.405936 4.866384 5.734004 4.895609 6.523650 36 H 6.152831 5.780885 4.321429 6.395715 6.579809 37 H 7.008775 4.633238 5.935575 5.357159 7.592088 38 H 3.679596 5.670505 5.128864 5.622514 3.142927 39 H 4.693970 7.283724 3.373656 7.427980 4.287531 40 H 5.045540 8.512943 2.162472 9.985094 6.325391 41 H 5.783996 9.438190 2.145056 9.846115 5.547606 42 H 1.081154 6.942470 5.170802 8.198405 3.149489 43 H 7.611404 1.080635 9.824022 2.948652 8.470260 44 H 3.135509 8.483426 6.221501 8.497220 1.081423 45 H 9.027660 2.732918 11.353792 2.164879 9.455035 46 H 7.342722 4.039400 8.860627 2.146754 7.002593 47 H 10.755896 5.072611 13.205284 3.408806 10.803010 48 H 9.408126 5.899743 11.153919 3.409546 8.755379 26 27 28 29 30 26 C 0.000000 27 C 2.414742 0.000000 28 C 1.385025 2.789120 0.000000 29 C 2.789576 1.385918 2.427146 0.000000 30 C 2.412570 2.412171 1.403065 1.401940 0.000000 31 C 3.718452 3.719237 2.452931 2.453357 1.428906 32 H 6.808385 6.141600 8.076392 7.520751 8.393521 33 H 5.733169 4.947558 6.832927 6.186309 7.033352 34 H 7.080467 6.501386 8.298460 7.808811 8.625743 35 H 6.229572 4.689079 7.170763 5.875332 7.024008 36 H 7.686769 6.366946 8.746537 7.607045 8.717068 37 H 6.511045 5.555946 7.609998 6.806887 7.744267 38 H 6.950950 5.270858 7.804490 6.347009 7.546283 39 H 8.816609 7.029299 9.703433 8.105748 9.392160 40 H 11.153519 10.244009 12.390787 11.575514 12.589977 41 H 11.226831 9.499727 12.161813 10.580437 11.872783 42 H 9.183981 8.508724 10.297504 9.698210 10.536822 43 H 2.922312 4.321387 4.257850 5.322011 5.300655 44 H 9.625518 8.137579 10.332667 8.956566 10.029964 45 H 1.084982 3.404579 2.130841 3.874451 3.389190 46 H 3.393257 1.084167 3.873210 2.147876 3.398665 47 H 2.147179 3.873882 1.084773 3.409660 2.159116 48 H 3.874461 2.148445 3.409833 1.084894 2.158010 31 32 33 34 35 31 C 0.000000 32 H 9.793956 0.000000 33 H 8.350358 3.256800 0.000000 34 H 9.986602 2.608463 1.779509 0.000000 35 H 8.266131 3.059508 4.256294 4.744445 0.000000 36 H 9.996563 2.498746 4.714396 4.530057 1.776294 37 H 9.053904 2.475923 4.852976 4.878020 1.774351 38 H 8.713090 4.034461 2.595535 3.460328 3.485005 39 H 10.541254 4.310841 4.529720 4.583444 3.538314 40 H 13.947760 4.494503 6.149389 4.651360 6.448998 41 H 13.018057 5.798281 6.603353 6.120279 5.556281 42 H 11.806951 4.913153 3.584573 2.548224 6.841681 43 H 6.635241 5.146363 4.665695 5.389304 5.922943 44 H 11.006018 6.969061 4.765341 5.189339 7.118849 45 H 4.581798 6.840091 5.930857 7.096821 6.694856 46 H 4.598292 5.574388 4.465050 5.997769 3.831622 47 H 2.675008 8.954092 7.718733 9.136460 8.190284 48 H 2.675896 8.050152 6.680436 8.334722 6.092086 36 37 38 39 40 36 H 0.000000 37 H 1.772533 0.000000 38 H 3.984899 4.818080 0.000000 39 H 3.155729 4.700257 2.419286 0.000000 40 H 4.947065 6.144772 6.057827 4.950909 0.000000 41 H 4.513686 6.281532 4.775474 2.500062 4.299834 42 H 6.420130 7.186137 4.510428 5.361880 4.686676 43 H 6.816466 5.594144 6.665275 8.344673 9.352283 44 H 7.263421 8.337990 3.667267 4.673258 7.143545 45 H 7.997125 6.723157 7.474097 9.320477 11.190503 46 H 5.536515 4.944435 4.364339 6.012528 9.488661 47 H 9.732153 8.523607 8.833302 10.760487 13.293134 48 H 7.853148 7.220203 6.436394 8.081540 11.918094 41 42 43 44 45 41 H 0.000000 42 H 6.245539 0.000000 43 H 10.483491 7.605707 0.000000 44 H 5.816440 4.166444 9.291338 0.000000 45 H 11.664294 9.225019 2.261246 10.099833 0.000000 46 H 8.481428 7.959149 4.791827 7.389431 4.297181 47 H 13.212641 11.108907 4.707459 11.259964 2.453776 48 H 10.524996 10.105357 6.343623 8.925438 4.959310 46 47 48 46 H 0.000000 47 H 4.957980 0.000000 48 H 2.480945 4.305267 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740408 0.0625170 0.0595441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.4055381715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000027 0.000028 -0.000048 Rot= 1.000000 -0.000031 -0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3041 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3503 3071. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610604 A.U. after 7 cycles NFock= 7 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 0.000011475 -0.000005319 0.000003978 2 9 -0.000001019 -0.000006443 0.000003513 3 9 -0.000011452 0.000001291 -0.000003817 4 8 -0.000027263 0.000024382 0.000006993 5 7 -0.000016938 0.000019822 0.000001703 6 7 -0.000016796 0.000006959 0.000012589 7 7 0.000007866 0.000000589 -0.000002642 8 7 -0.000013144 -0.000015351 0.000000515 9 7 0.000000207 -0.000022496 -0.000001152 10 6 0.000002416 -0.000004206 -0.000001841 11 6 0.000005556 0.000014485 -0.000000850 12 6 -0.000005865 -0.000004564 -0.000016002 13 6 0.000000505 -0.000002564 0.000018809 14 6 -0.000001517 0.000003966 0.000008096 15 6 0.000001888 -0.000003613 -0.000027307 16 6 0.000018585 0.000003608 -0.000016253 17 6 -0.000001853 0.000002607 -0.000003250 18 6 0.000024758 0.000001031 0.000006168 19 6 -0.000026011 -0.000000269 -0.000019040 20 6 0.000003586 0.000002549 -0.000004281 21 6 0.000013057 -0.000006387 0.000021835 22 6 -0.000009314 -0.000004901 -0.000009282 23 6 0.000014596 -0.000004249 0.000024551 24 6 -0.000006900 -0.000007271 -0.000006946 25 6 0.000026233 -0.000004990 -0.000007408 26 6 -0.000010366 0.000006608 -0.000007718 27 6 0.000001986 -0.000008737 0.000021635 28 6 0.000000814 0.000000351 -0.000017332 29 6 0.000006302 0.000001618 -0.000005111 30 6 0.000000123 -0.000022744 0.000009202 31 6 0.000002538 0.000050399 -0.000003632 32 1 -0.000004309 -0.000004487 0.000001075 33 1 -0.000000811 0.000005782 -0.000000912 34 1 0.000006069 -0.000003776 0.000001301 35 1 -0.000001541 -0.000000023 -0.000001227 36 1 -0.000003743 -0.000002250 -0.000005881 37 1 0.000003381 -0.000003286 -0.000005540 38 1 0.000010986 -0.000011635 0.000010602 39 1 -0.000002954 0.000004148 0.000000620 40 1 0.000004430 0.000000088 0.000000927 41 1 0.000001246 0.000002873 0.000003224 42 1 -0.000001541 -0.000005056 0.000006713 43 1 -0.000001310 -0.000004875 -0.000000957 44 1 -0.000002501 0.000002714 0.000004688 45 1 0.000002019 0.000001030 0.000002990 46 1 -0.000003401 0.000003261 -0.000003362 47 1 -0.000001258 -0.000001703 -0.000002417 48 1 0.000001183 0.000001037 0.000002433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050399 RMS 0.000010502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040775 RMS 0.000006710 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= -8.05D-08 DEPred=-1.07D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 4.83D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00135 0.00341 0.00410 0.00691 0.00701 Eigenvalues --- 0.00901 0.00993 0.01271 0.01485 0.01620 Eigenvalues --- 0.01703 0.01769 0.01832 0.01972 0.02051 Eigenvalues --- 0.02060 0.02125 0.02133 0.02157 0.02166 Eigenvalues --- 0.02170 0.02172 0.02181 0.02202 0.02207 Eigenvalues --- 0.02223 0.02233 0.02258 0.02262 0.02273 Eigenvalues --- 0.02329 0.02415 0.02497 0.02503 0.02843 Eigenvalues --- 0.03038 0.03876 0.04672 0.04909 0.05267 Eigenvalues --- 0.05348 0.05611 0.05693 0.05749 0.05857 Eigenvalues --- 0.06676 0.07941 0.08100 0.09339 0.12769 Eigenvalues --- 0.14578 0.15785 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16013 0.16075 0.16094 0.16270 0.16873 Eigenvalues --- 0.17664 0.18831 0.19209 0.21975 0.22270 Eigenvalues --- 0.22623 0.22827 0.23291 0.23509 0.24008 Eigenvalues --- 0.24299 0.24678 0.24767 0.24971 0.24984 Eigenvalues --- 0.25002 0.25150 0.25448 0.25719 0.26094 Eigenvalues --- 0.26744 0.27599 0.28590 0.29264 0.30129 Eigenvalues --- 0.31629 0.32704 0.33168 0.33967 0.34421 Eigenvalues --- 0.34459 0.34505 0.34601 0.34813 0.34980 Eigenvalues --- 0.35395 0.35399 0.35407 0.35477 0.35501 Eigenvalues --- 0.35537 0.35613 0.35779 0.35881 0.35981 Eigenvalues --- 0.36421 0.40653 0.41413 0.41592 0.42286 Eigenvalues --- 0.42749 0.43099 0.44533 0.45238 0.46229 Eigenvalues --- 0.46505 0.46648 0.47303 0.47490 0.47534 Eigenvalues --- 0.47978 0.48302 0.48782 0.49787 0.52161 Eigenvalues --- 0.52957 0.53293 0.55228 0.56687 0.61376 Eigenvalues --- 0.62625 0.65666 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.49793663D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09638 0.39387 -0.33197 -0.19266 -0.12221 RFO-DIIS coefs: 0.14328 0.03016 0.00029 -0.01714 0.00000 Iteration 1 RMS(Cart)= 0.00058042 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30834 0.00001 0.00007 0.00001 0.00009 3.30843 R2 3.23658 -0.00001 -0.00008 0.00003 -0.00004 3.23654 R3 2.55638 0.00000 -0.00001 0.00002 0.00001 2.55639 R4 2.53303 0.00001 0.00001 -0.00002 -0.00001 2.53302 R5 2.65547 -0.00002 -0.00005 0.00001 -0.00004 2.65542 R6 1.84676 -0.00002 -0.00000 -0.00002 -0.00002 1.84675 R7 2.55347 0.00000 -0.00013 0.00010 -0.00002 2.55345 R8 2.73909 -0.00001 0.00002 -0.00004 -0.00001 2.73908 R9 2.53695 -0.00001 0.00005 -0.00005 0.00001 2.53696 R10 2.45369 -0.00001 0.00002 -0.00003 -0.00001 2.45368 R11 2.60260 0.00001 0.00001 0.00003 0.00004 2.60264 R12 2.50166 -0.00001 0.00002 -0.00003 -0.00001 2.50165 R13 2.50161 0.00000 -0.00003 0.00004 0.00001 2.50161 R14 2.55742 0.00002 0.00001 0.00003 0.00004 2.55746 R15 2.19816 -0.00001 0.00003 -0.00001 0.00001 2.19817 R16 2.95221 0.00000 -0.00013 0.00015 0.00002 2.95223 R17 2.92386 -0.00002 0.00001 -0.00003 -0.00002 2.92384 R18 2.90089 -0.00000 -0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 -0.00006 0.00004 -0.00002 2.89344 R20 2.84534 0.00000 -0.00005 0.00004 -0.00001 2.84532 R21 2.06799 0.00001 -0.00001 0.00001 -0.00000 2.06798 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00002 0.00001 -0.00001 2.05959 R24 2.63765 -0.00001 -0.00002 -0.00002 -0.00003 2.63761 R25 2.64001 0.00000 0.00002 0.00001 0.00003 2.64004 R26 2.06152 -0.00000 0.00002 -0.00002 0.00001 2.06153 R27 2.06545 0.00001 -0.00001 0.00001 -0.00000 2.06545 R28 2.06573 0.00000 -0.00000 0.00001 0.00000 2.06573 R29 2.61771 0.00002 0.00001 0.00001 0.00001 2.61772 R30 2.62989 -0.00000 -0.00002 -0.00000 -0.00002 2.62987 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59587 -0.00000 0.00002 -0.00002 -0.00001 2.59587 R33 2.77839 -0.00001 -0.00002 0.00000 -0.00001 2.77838 R34 2.62151 -0.00002 -0.00001 -0.00001 -0.00001 2.62150 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61977 0.00000 0.00002 0.00001 0.00002 2.61980 R37 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 0.00000 -0.00004 0.00003 -0.00000 2.04308 R39 2.04210 -0.00000 -0.00001 0.00001 -0.00000 2.04210 R40 2.65204 -0.00001 0.00003 -0.00002 0.00001 2.65205 R41 2.65126 -0.00001 -0.00002 0.00001 -0.00001 2.65126 R42 2.04359 0.00000 -0.00003 0.00003 -0.00000 2.04359 R43 2.61732 0.00001 0.00004 -0.00002 0.00002 2.61734 R44 2.05032 0.00000 -0.00004 0.00002 -0.00001 2.05030 R45 2.61901 0.00001 0.00001 -0.00000 0.00000 2.61901 R46 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R47 2.65141 -0.00001 -0.00001 0.00000 -0.00001 2.65140 R48 2.04992 -0.00000 -0.00002 0.00001 -0.00001 2.04992 R49 2.64928 -0.00001 0.00002 -0.00001 0.00001 2.64929 R50 2.05015 -0.00000 -0.00002 0.00001 -0.00001 2.05014 R51 2.70024 0.00001 -0.00003 0.00002 -0.00001 2.70023 A1 1.56260 0.00000 -0.00007 0.00005 -0.00002 1.56258 A2 1.87062 -0.00000 -0.00014 0.00015 0.00001 1.87063 A3 2.09763 -0.00003 0.00003 -0.00003 -0.00001 2.09763 A4 1.90990 0.00002 -0.00001 0.00002 0.00001 1.90991 A5 2.27522 0.00001 -0.00001 0.00001 -0.00000 2.27522 A6 1.95747 0.00001 -0.00008 0.00009 0.00000 1.95747 A7 1.79317 -0.00001 -0.00018 0.00018 -0.00000 1.79317 A8 1.79135 0.00001 -0.00035 0.00033 -0.00002 1.79132 A9 1.87335 0.00001 -0.00015 0.00018 0.00003 1.87338 A10 1.90496 -0.00002 0.00011 -0.00010 0.00001 1.90498 A11 1.93198 -0.00000 0.00002 -0.00004 -0.00002 1.93195 A12 1.91908 0.00000 -0.00010 0.00007 -0.00003 1.91905 A13 1.90770 -0.00001 0.00003 -0.00003 0.00000 1.90771 A14 1.92607 0.00001 0.00009 -0.00008 0.00001 1.92608 A15 1.94159 0.00000 -0.00001 0.00004 0.00003 1.94161 A16 1.97160 0.00000 -0.00009 0.00010 0.00001 1.97161 A17 1.85477 -0.00000 -0.00002 -0.00001 -0.00003 1.85474 A18 1.91952 -0.00000 -0.00008 0.00004 -0.00004 1.91948 A19 1.90044 -0.00000 0.00007 -0.00008 -0.00001 1.90043 A20 1.87232 0.00000 0.00015 -0.00010 0.00005 1.87237 A21 1.94730 -0.00002 0.00002 -0.00007 -0.00005 1.94726 A22 1.89261 -0.00000 0.00006 -0.00008 -0.00002 1.89259 A23 1.87712 0.00001 -0.00005 0.00009 0.00004 1.87716 A24 1.89485 0.00001 0.00003 -0.00000 0.00003 1.89489 A25 1.94488 0.00000 -0.00002 0.00001 -0.00000 1.94487 A26 1.90614 -0.00000 -0.00004 0.00004 -0.00000 1.90613 A27 2.14879 0.00002 0.00008 -0.00001 0.00007 2.14886 A28 2.10545 -0.00001 -0.00005 0.00001 -0.00004 2.10541 A29 2.02893 -0.00001 -0.00003 0.00000 -0.00003 2.02890 A30 1.92459 -0.00000 0.00011 -0.00007 0.00003 1.92462 A31 1.93100 0.00000 -0.00004 0.00005 0.00001 1.93101 A32 1.92008 0.00000 -0.00005 0.00004 -0.00001 1.92006 A33 1.89981 -0.00000 -0.00001 0.00000 -0.00000 1.89980 A34 1.89656 -0.00000 -0.00001 -0.00000 -0.00002 1.89654 A35 1.89107 -0.00000 0.00000 -0.00001 -0.00001 1.89106 A36 1.98160 -0.00001 0.00008 -0.00009 -0.00001 1.98159 A37 2.10891 -0.00000 -0.00006 0.00004 -0.00002 2.10889 A38 2.19231 0.00001 -0.00001 0.00005 0.00003 2.19234 A39 2.08302 0.00000 0.00001 -0.00001 0.00000 2.08302 A40 2.04166 -0.00001 -0.00004 0.00001 -0.00003 2.04163 A41 2.15851 0.00000 0.00003 0.00000 0.00003 2.15854 A42 2.13446 0.00000 0.00002 -0.00001 0.00001 2.13447 A43 2.05538 0.00000 0.00004 -0.00003 0.00002 2.05540 A44 2.09332 -0.00000 -0.00006 0.00004 -0.00003 2.09329 A45 2.00009 -0.00001 0.00000 -0.00002 -0.00002 2.00007 A46 2.07661 -0.00000 -0.00001 0.00001 -0.00000 2.07660 A47 2.20648 0.00001 0.00001 0.00001 0.00002 2.20650 A48 2.04891 -0.00000 -0.00001 0.00000 -0.00000 2.04891 A49 2.11079 -0.00000 0.00001 -0.00001 -0.00000 2.11079 A50 2.12348 0.00000 0.00000 0.00001 0.00001 2.12349 A51 2.06694 0.00000 -0.00000 0.00001 0.00001 2.06695 A52 2.12145 -0.00000 -0.00001 0.00001 -0.00000 2.12145 A53 2.09479 0.00000 0.00001 -0.00002 -0.00001 2.09478 A54 1.92768 -0.00002 0.00021 -0.00021 -0.00000 1.92768 A55 2.14420 0.00001 -0.00013 0.00008 -0.00004 2.14415 A56 2.21128 0.00001 -0.00009 0.00013 0.00005 2.21133 A57 1.92299 0.00000 0.00008 -0.00003 0.00004 1.92304 A58 2.10661 -0.00000 -0.00010 0.00004 -0.00005 2.10656 A59 2.25357 0.00000 0.00002 -0.00001 0.00001 2.25358 A60 2.06917 0.00000 0.00002 0.00001 0.00002 2.06920 A61 2.08541 -0.00000 -0.00001 0.00000 -0.00000 2.08540 A62 2.12860 -0.00000 -0.00001 -0.00001 -0.00002 2.12859 A63 2.12578 0.00001 0.00002 -0.00000 0.00002 2.12580 A64 2.08512 -0.00000 -0.00001 0.00000 -0.00001 2.08511 A65 2.07229 -0.00001 -0.00001 -0.00000 -0.00001 2.07227 A66 2.00265 -0.00000 0.00033 -0.00032 0.00001 2.00266 A67 2.12278 0.00000 -0.00016 0.00016 -0.00000 2.12277 A68 2.15775 -0.00000 -0.00017 0.00016 -0.00001 2.15774 A69 2.10983 0.00000 0.00001 -0.00001 0.00000 2.10984 A70 2.10097 0.00000 0.00003 -0.00000 0.00002 2.10100 A71 2.07236 -0.00000 -0.00004 0.00001 -0.00003 2.07233 A72 2.11001 0.00001 0.00003 -0.00000 0.00002 2.11004 A73 2.07315 -0.00000 -0.00000 -0.00001 -0.00001 2.07314 A74 2.10002 -0.00000 -0.00003 0.00002 -0.00001 2.10001 A75 2.09152 0.00000 -0.00003 0.00002 -0.00001 2.09152 A76 2.09936 -0.00000 0.00000 -0.00001 -0.00000 2.09936 A77 2.09229 -0.00000 0.00003 -0.00002 0.00001 2.09230 A78 2.09125 0.00000 -0.00003 0.00001 -0.00002 2.09123 A79 2.09996 0.00000 0.00001 0.00001 0.00001 2.09998 A80 2.09198 -0.00000 0.00002 -0.00002 0.00001 2.09198 A81 2.09146 -0.00001 0.00004 -0.00002 0.00001 2.09148 A82 2.09487 0.00001 -0.00002 0.00001 -0.00001 2.09486 A83 2.09685 0.00000 -0.00002 0.00001 -0.00000 2.09685 A84 3.14119 -0.00001 -0.00008 -0.00004 -0.00012 3.14107 A85 3.14059 0.00004 0.00018 0.00057 0.00075 3.14135 D1 0.00665 0.00000 0.00007 -0.00007 -0.00000 0.00665 D2 3.12082 0.00000 0.00017 -0.00018 -0.00001 3.12081 D3 -0.00435 -0.00000 -0.00012 0.00013 0.00001 -0.00434 D4 3.13257 0.00000 -0.00002 0.00011 0.00009 3.13266 D5 -2.80056 0.00001 0.00010 0.00017 0.00027 -2.80029 D6 -0.72130 0.00001 -0.00005 0.00030 0.00026 -0.72105 D7 1.40193 0.00001 0.00014 0.00011 0.00026 1.40219 D8 3.11264 -0.00000 0.00033 -0.00017 0.00016 3.11280 D9 -0.00060 -0.00000 0.00003 -0.00013 -0.00010 -0.00070 D10 -0.98408 -0.00000 0.00004 -0.00003 0.00001 -0.98407 D11 1.10195 -0.00000 0.00013 -0.00012 0.00001 1.10196 D12 -3.12196 -0.00000 0.00008 -0.00006 0.00002 -3.12195 D13 2.12242 -0.00000 0.00041 -0.00008 0.00033 2.12275 D14 -2.07474 -0.00000 0.00050 -0.00017 0.00033 -2.07441 D15 -0.01546 -0.00000 0.00045 -0.00012 0.00034 -0.01513 D16 -0.00451 0.00001 0.00007 0.00007 0.00014 -0.00437 D17 -3.13910 -0.00000 -0.00005 0.00000 -0.00005 -3.13914 D18 -3.11394 0.00001 -0.00028 0.00012 -0.00015 -3.11409 D19 0.03466 0.00000 -0.00039 0.00005 -0.00034 0.03432 D20 -0.00695 0.00000 0.00001 -0.00001 -0.00001 -0.00696 D21 -3.11958 -0.00000 -0.00011 0.00011 0.00001 -3.11958 D22 0.00355 -0.00000 -0.00010 0.00011 0.00001 0.00356 D23 -3.13393 -0.00000 0.00001 -0.00004 -0.00003 -3.13396 D24 0.00558 -0.00000 -0.00011 0.00015 0.00003 0.00561 D25 -3.14086 0.00000 0.00001 0.00004 0.00005 -3.14081 D26 0.00734 -0.00001 -0.00013 0.00002 -0.00011 0.00723 D27 -3.14159 0.00000 -0.00001 0.00009 0.00008 -3.14151 D28 -0.00819 0.00001 0.00015 -0.00011 0.00005 -0.00815 D29 3.13836 0.00000 0.00002 0.00000 0.00003 3.13838 D30 -0.91743 -0.00000 -0.00001 -0.00011 -0.00012 -0.91755 D31 1.25127 -0.00000 -0.00020 0.00005 -0.00015 1.25112 D32 -2.98350 -0.00000 -0.00007 -0.00003 -0.00010 -2.98360 D33 -2.98759 0.00001 0.00001 -0.00014 -0.00013 -2.98773 D34 -0.81889 0.00001 -0.00018 0.00002 -0.00016 -0.81905 D35 1.22953 0.00001 -0.00006 -0.00006 -0.00012 1.22941 D36 1.17878 -0.00000 -0.00006 -0.00006 -0.00012 1.17866 D37 -2.93570 -0.00000 -0.00025 0.00010 -0.00015 -2.93585 D38 -0.88729 -0.00000 -0.00012 0.00002 -0.00011 -0.88739 D39 1.16044 -0.00001 0.00017 -0.00034 -0.00017 1.16028 D40 -0.92426 -0.00000 0.00007 -0.00020 -0.00013 -0.92439 D41 -3.02422 -0.00001 0.00011 -0.00026 -0.00015 -3.02437 D42 -3.07213 -0.00001 -0.00000 -0.00013 -0.00014 -3.07227 D43 1.12635 0.00001 -0.00011 0.00000 -0.00011 1.12624 D44 -0.97361 0.00000 -0.00007 -0.00005 -0.00012 -0.97373 D45 -0.96636 -0.00001 0.00003 -0.00018 -0.00015 -0.96651 D46 -3.05106 0.00001 -0.00008 -0.00004 -0.00012 -3.05118 D47 1.13216 0.00000 -0.00004 -0.00010 -0.00013 1.13203 D48 -3.09473 0.00000 0.00001 -0.00014 -0.00014 -3.09486 D49 0.05293 0.00000 0.00017 -0.00025 -0.00008 0.05285 D50 1.12861 -0.00001 0.00016 -0.00033 -0.00017 1.12844 D51 -2.00692 -0.00000 0.00032 -0.00043 -0.00011 -2.00703 D52 -0.98396 -0.00001 0.00021 -0.00034 -0.00013 -0.98409 D53 2.16370 -0.00001 0.00037 -0.00045 -0.00008 2.16362 D54 1.12712 0.00000 -0.00016 0.00005 -0.00011 1.12700 D55 -0.97557 0.00000 -0.00020 0.00006 -0.00014 -0.97570 D56 -3.06444 -0.00000 -0.00015 0.00002 -0.00012 -3.06456 D57 -1.07075 -0.00000 0.00003 -0.00014 -0.00011 -1.07086 D58 3.10976 -0.00000 -0.00001 -0.00013 -0.00013 3.10962 D59 1.02088 -0.00000 0.00005 -0.00017 -0.00012 1.02076 D60 -3.11771 0.00000 -0.00015 0.00001 -0.00014 -3.11785 D61 1.06280 0.00000 -0.00018 0.00002 -0.00016 1.06263 D62 -1.02607 -0.00000 -0.00013 -0.00002 -0.00015 -1.02623 D63 1.93365 0.00000 -0.00002 0.00012 0.00010 1.93375 D64 -1.23886 0.00000 0.00010 -0.00002 0.00009 -1.23877 D65 -2.16880 0.00000 -0.00017 0.00027 0.00011 -2.16869 D66 0.94187 0.00001 -0.00005 0.00014 0.00009 0.94197 D67 -0.10441 0.00000 -0.00004 0.00014 0.00010 -0.10431 D68 3.00626 0.00000 0.00008 0.00001 0.00009 3.00635 D69 -0.00020 -0.00000 -0.00003 0.00005 0.00002 -0.00018 D70 -3.14082 0.00000 0.00010 -0.00006 0.00004 -3.14078 D71 3.13558 -0.00000 -0.00018 0.00015 -0.00003 3.13554 D72 -0.00504 -0.00000 -0.00006 0.00004 -0.00001 -0.00506 D73 3.14022 -0.00000 -0.00002 -0.00001 -0.00003 3.14019 D74 0.00718 -0.00000 -0.00003 -0.00001 -0.00004 0.00713 D75 0.00429 0.00000 0.00013 -0.00011 0.00002 0.00431 D76 -3.12875 -0.00000 0.00012 -0.00011 0.00001 -3.12875 D77 -3.13850 0.00000 0.00008 -0.00006 0.00003 -3.13847 D78 0.00314 0.00000 0.00008 -0.00005 0.00003 0.00317 D79 0.00214 0.00000 -0.00004 0.00004 0.00001 0.00215 D80 -3.13941 0.00000 -0.00004 0.00005 0.00001 -3.13940 D81 -0.00077 0.00000 -0.00010 0.00009 -0.00002 -0.00079 D82 -3.14112 -0.00000 -0.00001 0.00001 -0.00000 -3.14112 D83 3.13209 0.00000 -0.00009 0.00009 -0.00000 3.13209 D84 -0.00825 0.00000 -0.00000 0.00001 0.00001 -0.00825 D85 0.00152 0.00000 0.00015 -0.00016 -0.00001 0.00151 D86 -3.13488 -0.00000 0.00004 -0.00015 -0.00011 -3.13499 D87 3.13864 0.00000 0.00003 0.00001 0.00004 3.13868 D88 0.00224 -0.00000 -0.00008 0.00002 -0.00006 0.00218 D89 -3.04414 -0.00001 -0.00071 -0.00023 -0.00094 -3.04508 D90 0.09796 -0.00001 -0.00080 -0.00015 -0.00095 0.09701 D91 0.10210 -0.00001 -0.00059 -0.00040 -0.00099 0.10111 D92 -3.03898 -0.00001 -0.00068 -0.00032 -0.00100 -3.03998 D93 -3.14155 0.00000 -0.00008 0.00008 -0.00000 -3.14155 D94 0.00175 -0.00000 0.00007 -0.00007 -0.00000 0.00175 D95 0.00000 0.00000 -0.00008 0.00007 -0.00001 -0.00001 D96 -3.13988 0.00000 0.00007 -0.00008 -0.00001 -3.13989 D97 3.14091 -0.00000 0.00015 -0.00014 0.00001 3.14092 D98 -0.00240 -0.00000 -0.00000 0.00001 0.00001 -0.00240 D99 -0.00191 -0.00000 0.00006 -0.00006 -0.00000 -0.00191 D100 3.13796 0.00000 -0.00009 0.00009 -0.00000 3.13795 D101 -3.13642 -0.00000 -0.00010 0.00003 -0.00007 -3.13650 D102 0.01267 -0.00000 -0.00016 0.00000 -0.00015 0.01251 D103 0.00466 -0.00000 -0.00001 -0.00005 -0.00006 0.00460 D104 -3.12944 -0.00000 -0.00007 -0.00007 -0.00014 -3.12957 D105 3.13737 0.00000 0.00009 -0.00003 0.00006 3.13743 D106 -0.00223 0.00000 0.00008 -0.00002 0.00006 -0.00217 D107 -0.00373 0.00000 0.00000 0.00005 0.00005 -0.00368 D108 3.13986 0.00000 -0.00000 0.00005 0.00005 3.13991 D109 -0.00242 0.00000 0.00001 0.00003 0.00004 -0.00238 D110 -3.14041 -0.00000 -0.00000 -0.00000 -0.00001 -3.14041 D111 3.13180 0.00000 0.00007 0.00005 0.00011 3.13191 D112 -0.00619 0.00000 0.00005 0.00002 0.00007 -0.00612 D113 0.00057 -0.00000 0.00001 -0.00002 -0.00001 0.00056 D114 -3.13977 -0.00000 -0.00001 -0.00000 -0.00001 -3.13978 D115 3.14014 -0.00000 0.00001 -0.00002 -0.00001 3.14013 D116 -0.00020 -0.00000 -0.00001 -0.00000 -0.00001 -0.00022 D117 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D118 -3.14098 -0.00000 0.00001 -0.00005 -0.00003 -3.14101 D119 3.13718 0.00000 0.00001 0.00003 0.00004 3.13722 D120 -0.00298 -0.00000 0.00003 -0.00001 0.00001 -0.00297 D121 0.00173 0.00000 -0.00001 -0.00000 -0.00001 0.00173 D122 -3.14129 0.00000 -0.00002 0.00004 0.00002 -3.14127 D123 -3.14110 -0.00000 0.00001 -0.00002 -0.00001 -3.14111 D124 -0.00094 0.00000 -0.00000 0.00002 0.00002 -0.00092 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003667 0.000006 NO RMS Displacement 0.000580 0.000004 NO Predicted change in Energy=-6.009832D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748552 -1.714663 2.573702 2 9 0 -3.569609 -1.113156 1.744270 3 9 0 -7.011241 -1.114589 -1.425553 4 8 0 -0.870644 0.270217 -1.266522 5 7 0 -2.119392 2.042801 0.709866 6 7 0 1.547010 -1.022907 0.239067 7 7 0 -1.811942 2.735889 -0.408578 8 7 0 -3.472491 3.764883 0.717278 9 7 0 8.643930 0.964760 -1.665239 10 6 0 -1.558179 -0.216310 -0.141736 11 6 0 -0.888550 -1.568059 0.264471 12 6 0 -1.428729 0.805100 1.013199 13 6 0 -3.036575 -0.462060 -0.474057 14 6 0 -0.805472 -2.526186 -0.926949 15 6 0 0.475655 -1.387574 0.875572 16 6 0 -3.968872 -0.894542 0.470371 17 6 0 -3.517139 -0.263824 -1.770785 18 6 0 2.649100 -0.972447 1.063497 19 6 0 -5.304966 -1.120745 0.183011 20 6 0 -4.849607 -0.477592 -2.110739 21 6 0 -3.110786 2.668135 1.364388 22 6 0 2.401719 -1.315879 2.370338 23 6 0 -5.722996 -0.902905 -1.121682 24 6 0 3.943907 -0.566142 0.497775 25 6 0 -2.653592 3.756557 -0.360166 26 6 0 5.125675 -0.603488 1.253801 27 6 0 4.008356 -0.127301 -0.833251 28 6 0 6.334445 -0.210614 0.703482 29 6 0 5.212330 0.267247 -1.394991 30 6 0 6.385228 0.228900 -0.627993 31 6 0 7.630198 0.634487 -1.200098 32 1 0 -1.532049 -2.010826 1.030905 33 1 0 -0.369318 1.028255 1.163397 34 1 0 -1.847691 0.413510 1.940012 35 1 0 -0.148797 -2.116992 -1.695993 36 1 0 -1.795895 -2.690377 -1.359069 37 1 0 -0.406709 -3.491316 -0.603744 38 1 0 -1.061584 1.226521 -1.330182 39 1 0 -2.811167 0.060394 -2.526968 40 1 0 -5.991314 -1.454652 0.951925 41 1 0 -5.209496 -0.320354 -3.121244 42 1 0 -3.524928 2.299254 2.292452 43 1 0 3.084719 -1.351333 3.207012 44 1 0 -2.667427 4.517099 -1.128839 45 1 0 5.108441 -0.948864 2.282192 46 1 0 3.096155 -0.099633 -1.418522 47 1 0 7.242199 -0.244450 1.296406 48 1 0 5.251133 0.606585 -2.424712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438049 0.000000 3 F 8.750344 4.678954 0.000000 4 O 4.616152 4.273523 6.296817 0.000000 5 N 5.081094 3.623973 6.201557 2.933860 0.000000 6 N 2.562535 5.334189 8.719119 3.127942 4.802365 7 N 5.937806 4.747557 6.549285 2.775184 1.351227 8 N 7.161630 4.985921 6.397166 4.787250 2.190092 9 N 9.353338 12.849631 15.794478 9.548220 11.074855 10 C 3.865187 2.899517 5.673709 1.405189 2.478663 11 C 2.834456 3.095936 6.367822 2.392388 3.840789 12 C 3.677625 2.966064 6.387266 2.407216 1.449458 13 C 5.018469 2.372557 4.138733 2.419811 2.918428 14 C 3.915114 4.095427 6.383791 2.817699 5.028040 15 C 1.750744 4.146576 7.837302 3.024791 4.304555 16 C 5.229789 1.352784 3.591512 3.737977 3.479355 17 C 6.259042 3.616591 3.612719 2.746528 3.664402 18 C 2.538441 6.257442 9.976861 4.400205 5.652901 19 C 6.535535 2.334321 2.344971 4.868175 4.520341 20 C 7.403628 4.111378 2.355399 4.135706 4.665004 21 C 5.963711 3.827922 6.107890 4.205940 1.342499 22 C 1.712702 6.007480 10.151509 5.143036 5.871826 23 C 7.496382 3.590956 1.340419 4.994248 5.001771 24 C 3.979807 7.635829 11.136214 5.195396 6.604177 25 C 7.079295 5.383479 6.622101 4.019322 2.089809 26 C 4.704897 8.724006 12.439650 6.562868 7.732380 27 C 4.975276 8.064805 11.079580 4.914305 6.681306 28 C 6.079645 9.999405 13.544641 7.485013 8.749015 29 C 6.293155 9.427773 12.301467 6.084331 7.831804 30 C 6.767599 10.321217 13.487270 7.284031 8.798219 31 C 8.192504 11.711500 14.747266 8.508903 10.034232 32 H 2.769309 2.338023 6.071160 3.304358 4.108519 33 H 3.280578 3.894215 7.443761 2.594312 2.073102 34 H 3.416308 2.309551 6.350147 3.355147 2.059531 35 H 4.381484 4.954296 6.940540 2.530667 5.193773 36 H 4.784654 3.906968 5.448612 3.103187 5.175723 37 H 3.819330 4.601386 7.067111 3.847550 5.940143 38 H 5.212242 4.606141 6.394397 0.977256 2.438661 39 H 6.468327 4.493988 4.498258 2.323440 3.858183 40 H 6.937114 2.570814 2.609271 5.841056 5.223269 41 H 8.359117 5.195286 2.598551 4.755460 5.459913 42 H 5.869690 3.456449 6.134514 4.881445 2.132106 43 H 2.447604 6.817361 11.110585 6.187635 6.696166 44 H 8.013275 6.385018 7.118474 4.613393 3.131027 45 H 4.436221 8.696257 12.675233 7.058965 7.978962 46 H 4.904836 7.447341 10.158231 3.986903 6.026773 47 H 6.779415 10.855893 14.537082 8.523597 9.654788 48 H 7.116570 9.906735 12.422825 6.239447 8.137132 6 7 8 9 10 6 N 0.000000 7 N 5.082376 0.000000 8 N 6.953201 2.254729 0.000000 9 N 7.612061 10.679015 12.661941 0.000000 10 C 3.230759 2.975077 4.500266 10.382631 0.000000 11 C 2.495955 4.453046 5.943237 10.050231 1.562252 12 C 3.577137 2.428220 3.608995 10.423914 1.547227 13 C 4.672509 3.425039 4.413202 11.827465 1.535084 14 C 3.025493 5.382483 7.028088 10.100642 2.553165 15 C 1.298431 4.887237 6.493129 8.871862 2.557978 16 C 5.522222 4.313343 4.692292 12.926740 2.578006 17 C 5.501028 3.709661 4.735286 12.223427 2.548250 18 C 1.377256 5.984953 7.748293 6.865622 4.441343 19 C 6.852904 5.236872 5.245262 14.224523 3.868058 20 C 6.836349 4.738272 5.281356 13.577717 3.844313 21 C 6.048570 2.198863 1.323797 12.257793 3.605416 22 C 2.314882 6.472568 7.940598 7.775114 4.816675 23 C 7.397231 5.389406 5.498618 14.498007 4.333291 24 C 2.453707 6.697364 8.591211 5.395601 5.550163 25 C 6.391198 1.323814 1.353348 11.710310 4.126902 26 C 3.743319 7.876895 9.659140 4.833044 6.838957 27 C 2.830230 6.500313 8.574165 4.834599 5.610030 28 C 4.878015 8.733966 10.582096 3.510850 7.937754 29 C 4.215354 7.510499 9.597981 3.512185 6.902482 30 C 5.072195 8.574773 10.558766 2.592124 7.970719 31 C 6.467096 9.705483 11.693820 1.163224 9.288179 32 H 3.329203 4.968074 6.101024 10.939555 2.143841 33 H 2.955328 2.732816 4.161471 9.446897 2.160024 34 H 4.059618 3.303120 3.920046 11.107467 2.194121 35 H 2.795933 5.289040 7.174070 9.317199 2.831018 36 H 4.063189 5.508907 6.985168 11.065429 2.767565 37 H 3.258894 6.386772 7.987274 10.143838 3.502142 38 H 3.785133 1.921089 4.055594 9.714823 1.934108 39 H 5.274295 3.555882 4.968472 11.523007 2.708482 40 H 7.584253 6.072788 5.800265 15.062983 4.730990 41 H 7.578630 5.314373 5.868612 13.988884 4.713853 42 H 6.401383 3.228086 2.152206 12.865664 4.015151 43 H 3.358736 7.331791 8.681673 7.746480 5.835999 44 H 7.093963 2.103174 2.149908 11.868178 4.960844 45 H 4.106535 8.289110 9.914674 5.634169 7.131331 46 H 2.449467 5.757568 7.914749 5.654344 4.827694 47 H 5.844582 9.683329 11.454899 3.492618 8.917157 48 H 4.844738 7.647597 9.795333 3.495163 7.228821 11 12 13 14 15 11 C 0.000000 12 C 2.546424 0.000000 13 C 2.526394 2.530374 0.000000 14 C 1.531140 3.905137 3.073036 0.000000 15 C 1.505681 2.907480 3.874768 2.487328 0.000000 16 C 3.159811 3.104154 1.395766 3.823855 4.490110 17 C 3.571102 3.640690 1.397048 3.630906 4.920205 18 C 3.675345 4.448696 5.911976 4.279023 2.220700 19 C 4.439758 4.407188 2.451775 4.842801 5.828071 20 C 4.745599 4.806942 2.442551 4.685417 6.172887 21 C 4.908512 2.534472 3.630910 6.127452 5.436016 22 C 3.914606 4.583962 6.196340 4.756366 2.439096 23 C 5.073038 5.090750 2.798325 5.182182 6.530482 24 C 4.940740 5.568768 7.048575 5.331811 3.584167 25 C 5.644208 3.478149 4.237497 6.573405 6.146651 26 C 6.170906 6.708370 8.344328 6.605372 4.730807 27 C 5.221156 5.817271 7.062021 5.379253 4.121692 28 C 7.362543 7.835462 9.448059 7.681053 5.978317 29 C 6.583532 7.084654 8.332132 6.651034 5.507266 30 C 7.545422 8.005213 9.448359 7.706233 6.308467 31 C 8.919935 9.326948 10.747539 9.012491 7.719108 32 H 1.094328 2.817877 2.631955 2.150977 2.107948 33 H 2.796161 1.093027 3.466490 4.146544 2.575471 34 H 2.766588 1.089887 2.829805 4.236449 3.126479 35 H 2.166098 4.185280 3.545587 1.090912 2.744984 36 H 2.172269 4.240381 2.699617 1.092989 3.442507 37 H 2.164459 4.703001 4.013652 1.093137 2.718947 38 H 3.222195 2.409114 2.735845 3.782989 3.749927 39 H 3.760378 3.872790 2.130308 3.643250 4.947432 40 H 5.150112 5.091897 3.427703 5.618835 6.467767 41 H 5.629423 5.714409 3.427721 5.392221 7.030962 42 H 5.100913 2.874549 3.939151 6.406626 5.621825 43 H 4.948978 5.462072 7.198007 5.796852 3.499163 44 H 6.491138 4.461125 5.035577 7.288038 6.982964 45 H 6.357555 6.886314 8.612500 6.910925 4.861456 46 H 4.568000 5.215975 6.215605 4.620876 3.713312 47 H 8.302163 8.738807 10.432405 8.655324 6.875315 48 H 7.046736 7.515264 8.580976 6.981404 6.137893 16 17 18 19 20 16 C 0.000000 17 C 2.371633 0.000000 18 C 6.644954 6.823328 0.000000 19 C 1.385240 2.783515 8.004024 0.000000 20 C 2.758925 1.391667 8.157896 2.425342 0.000000 21 C 3.772035 4.311707 6.820605 4.534942 4.999560 22 C 6.661218 7.299904 1.373673 8.013455 8.565308 23 C 2.368893 2.386538 8.652851 1.387238 1.386338 24 C 7.919638 7.804163 1.470255 9.270831 9.172681 25 C 4.904332 4.347301 7.246299 5.577895 5.080847 26 C 9.132867 9.163063 2.511129 10.498210 10.528164 27 C 8.119376 7.584899 2.481835 9.421130 8.956461 28 C 10.328622 10.157683 3.780446 11.686535 11.535776 29 C 9.440540 8.753678 3.761802 10.725209 10.114823 30 C 10.472626 9.980261 4.273526 11.795757 11.354258 31 C 11.818072 11.198025 5.702407 13.126778 12.562306 32 H 2.738320 3.852540 4.308282 3.968132 4.819433 33 H 4.139350 4.493068 3.622656 5.471744 5.749829 34 H 2.893140 4.125027 4.786468 4.170581 5.119975 35 H 4.558562 3.845199 4.093042 5.577566 4.995724 36 H 3.360611 3.003390 5.345847 4.141900 3.845333 37 H 4.537176 4.631788 4.296784 5.498319 5.576102 38 H 4.024081 2.906030 4.932985 5.079932 4.226392 39 H 3.352047 1.084125 6.616095 3.867572 2.148934 40 H 2.153111 3.866880 8.654578 1.083419 3.411458 41 H 3.842985 2.165874 8.927195 3.401153 1.084143 42 H 3.703701 4.804094 7.094574 4.394846 5.371567 43 H 7.579644 8.339404 2.219904 8.921018 9.591424 44 H 5.791121 4.898094 7.950278 6.361042 5.538319 45 H 9.256525 9.554921 2.744837 10.624271 10.894157 46 H 7.356250 6.624704 2.668723 8.613154 7.984808 47 H 11.260243 11.188002 4.656263 12.626911 12.564823 48 H 9.779743 8.835599 4.629419 11.009773 10.163610 21 22 23 24 25 21 C 0.000000 22 C 6.875465 0.000000 23 C 5.075088 8.853008 0.000000 24 C 7.808985 2.539083 9.807399 0.000000 25 C 2.089923 7.664296 5.631318 7.934027 0.000000 26 C 8.863128 3.028877 11.109736 1.403405 9.062664 27 C 7.957780 3.775842 9.766472 1.402984 7.725912 28 C 9.896280 4.412069 12.214433 2.425569 9.882034 29 C 9.091352 4.958178 11.001150 2.426108 8.667114 30 C 10.004685 5.219643 12.171023 2.803479 9.706511 31 C 11.228582 6.624873 13.441634 4.232379 10.780035 32 H 4.949373 4.213260 4.839955 5.688359 6.037851 33 H 3.200820 3.824960 6.132931 4.646403 3.870760 34 H 2.647657 4.607977 5.111254 6.048336 4.137180 35 H 6.405994 4.866412 5.733719 4.895711 6.523574 36 H 6.153033 5.780803 4.321288 6.395746 6.580001 37 H 7.008881 4.633029 5.935574 5.357037 7.592067 38 H 3.679428 5.670284 5.129005 5.622278 3.142690 39 H 4.693904 7.283674 3.373652 7.427828 4.287363 40 H 5.046280 8.513175 2.162467 9.985204 6.326031 41 H 5.784164 9.438174 2.145063 9.845938 5.547739 42 H 1.081152 6.942651 5.171232 8.198467 3.149498 43 H 7.611548 1.080633 9.824180 2.948676 8.470154 44 H 3.135509 8.483167 6.221978 8.496761 1.081422 45 H 9.026668 2.732913 11.353788 2.164892 9.453687 46 H 7.343790 4.039426 8.860632 2.146744 7.003565 47 H 10.755095 5.072626 13.205188 3.408816 10.801804 48 H 9.408982 5.899791 11.153831 3.409554 8.756103 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385036 2.789117 0.000000 29 C 2.789585 1.385919 2.427155 0.000000 30 C 2.412569 2.412162 1.403060 1.401944 0.000000 31 C 3.718446 3.719225 2.452914 2.453352 1.428900 32 H 6.808492 6.141566 8.076490 7.520720 8.393544 33 H 5.732862 4.948328 6.832771 6.187025 7.033629 34 H 7.080466 6.502057 8.298546 7.809451 8.626104 35 H 6.229931 4.688829 7.171066 5.875107 7.024053 36 H 7.687023 6.366724 8.746757 7.606841 8.717076 37 H 6.511320 5.555364 7.610190 6.806354 7.744094 38 H 6.950401 5.271060 7.803998 6.347157 7.546080 39 H 8.816371 7.029210 9.703167 8.105594 9.391920 40 H 11.153611 10.244126 12.390870 11.575602 12.590046 41 H 11.226617 9.499525 12.161543 10.580154 11.872472 42 H 9.183553 8.509322 10.297160 9.698761 10.536914 43 H 2.922295 4.321467 4.257889 5.322120 5.300732 44 H 9.624439 8.137807 10.331619 8.956710 10.029460 45 H 1.084975 3.404576 2.130827 3.874454 3.389172 46 H 3.393248 1.084167 3.873207 2.147870 3.398657 47 H 2.147184 3.873874 1.084768 3.409666 2.159114 48 H 3.874464 2.148448 3.409835 1.084888 2.158012 31 32 33 34 35 31 C 0.000000 32 H 9.793969 0.000000 33 H 8.350654 3.256610 0.000000 34 H 9.986967 2.608354 1.779502 0.000000 35 H 8.266155 3.059515 4.256445 4.744493 0.000000 36 H 9.996560 2.498676 4.714465 4.529982 1.776293 37 H 9.053715 2.475948 4.852907 4.877990 1.774343 38 H 8.712893 4.034413 2.595473 3.460220 3.485123 39 H 10.540980 4.310981 4.529699 4.583327 3.538325 40 H 13.947806 4.494509 6.149502 4.651447 6.448656 41 H 13.017691 5.798419 6.603349 6.120180 5.556070 42 H 11.807040 4.913233 3.584422 2.548209 6.841724 43 H 6.635321 5.146349 4.665744 5.389677 5.922948 44 H 11.005492 6.969030 4.765258 5.189341 7.118731 45 H 4.581769 6.840291 5.930139 7.096542 6.695448 46 H 4.598281 5.574282 4.466312 5.998723 3.830985 47 H 2.674996 8.954217 7.718333 9.136369 8.190708 48 H 2.675895 8.050073 6.681452 8.335549 6.091646 36 37 38 39 40 36 H 0.000000 37 H 1.772528 0.000000 38 H 3.985240 4.818149 0.000000 39 H 3.156186 4.700516 2.419336 0.000000 40 H 4.946640 6.144585 6.057965 4.950898 0.000000 41 H 4.513861 6.281685 4.775552 2.500023 4.299835 42 H 6.420248 7.186233 4.510244 5.361786 4.687417 43 H 6.816342 5.593876 6.665080 8.344636 9.352564 44 H 7.263628 8.337942 3.667039 4.673076 7.144201 45 H 7.997593 6.723806 7.473336 9.320236 11.190620 46 H 5.536031 4.943423 4.365007 6.012546 9.488793 47 H 9.732484 8.523995 8.832640 10.760171 13.293198 48 H 7.852780 7.219410 6.436824 8.081426 11.918178 41 42 43 44 45 41 H 0.000000 42 H 6.245656 0.000000 43 H 10.483498 7.605961 0.000000 44 H 5.816593 4.166458 9.291139 0.000000 45 H 11.664131 9.224177 2.261133 10.098317 0.000000 46 H 8.481263 7.960197 4.791915 7.390333 4.297182 47 H 13.212346 11.108266 4.707467 11.258546 2.453752 48 H 10.524691 10.106236 6.343745 8.926085 4.959307 46 47 48 46 H 0.000000 47 H 4.957972 0.000000 48 H 2.480945 4.305267 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740168 0.0625164 0.0595449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3882411491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000009 -0.000061 -0.000045 Rot= 1.000000 -0.000017 -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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2534 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3377. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1364 247. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610609 A.U. after 6 cycles NFock= 6 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 -0.000000250 -0.000003186 -0.000014722 2 9 0.000001633 -0.000002990 0.000003027 3 9 -0.000013709 0.000000741 -0.000002954 4 8 -0.000012803 0.000010037 0.000001190 5 7 -0.000013199 0.000028106 0.000027286 6 7 -0.000010961 0.000003936 0.000021197 7 7 0.000000838 0.000004655 -0.000005390 8 7 0.000007266 -0.000018648 -0.000005086 9 7 -0.000019310 0.000000475 0.000009093 10 6 0.000004003 -0.000015950 0.000008062 11 6 0.000003792 0.000020695 -0.000008010 12 6 -0.000004669 -0.000004268 -0.000021724 13 6 -0.000003578 -0.000001880 -0.000003974 14 6 -0.000002861 -0.000001024 0.000001919 15 6 0.000003249 -0.000004089 -0.000006729 16 6 0.000014045 -0.000001827 -0.000000752 17 6 0.000003215 0.000004794 0.000002586 18 6 0.000011562 0.000002173 0.000000765 19 6 -0.000024344 0.000001033 -0.000019162 20 6 -0.000007797 -0.000001479 -0.000000167 21 6 0.000004990 -0.000017432 0.000004909 22 6 0.000000147 -0.000003929 -0.000003188 23 6 0.000023098 -0.000000062 0.000016622 24 6 0.000001293 -0.000007333 -0.000005414 25 6 0.000011802 0.000005060 -0.000002141 26 6 -0.000002605 0.000008597 -0.000016125 27 6 0.000000254 -0.000007683 0.000012806 28 6 -0.000015692 -0.000000663 -0.000012126 29 6 0.000006643 0.000000689 0.000008527 30 6 -0.000006438 0.000001723 0.000005734 31 6 0.000032272 0.000003141 -0.000019445 32 1 -0.000000253 -0.000006495 0.000004220 33 1 0.000000887 0.000003058 -0.000001200 34 1 0.000001776 -0.000003974 0.000005093 35 1 -0.000002174 0.000001923 0.000001009 36 1 -0.000004433 -0.000001759 -0.000006403 37 1 0.000002473 -0.000003508 -0.000006336 38 1 0.000007853 -0.000000027 0.000005053 39 1 -0.000000540 0.000003676 0.000002538 40 1 0.000004683 -0.000000569 0.000001436 41 1 0.000001321 0.000003006 0.000003091 42 1 -0.000002860 -0.000000521 0.000009664 43 1 0.000001817 -0.000004209 -0.000002040 44 1 -0.000002573 0.000003541 0.000004769 45 1 0.000001203 -0.000002042 0.000007290 46 1 -0.000003107 0.000002458 -0.000003304 47 1 0.000001386 -0.000000871 -0.000000735 48 1 0.000000657 0.000002901 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032272 RMS 0.000008939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020823 RMS 0.000004920 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= -5.41D-08 DEPred=-6.01D-08 R= 9.00D-01 Trust test= 9.00D-01 RLast= 2.43D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00143 0.00332 0.00411 0.00538 0.00716 Eigenvalues --- 0.00813 0.00989 0.01272 0.01485 0.01669 Eigenvalues --- 0.01709 0.01773 0.01807 0.01987 0.02049 Eigenvalues --- 0.02062 0.02126 0.02132 0.02157 0.02166 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02269 0.02275 Eigenvalues --- 0.02394 0.02495 0.02499 0.02665 0.02886 Eigenvalues --- 0.03524 0.03873 0.04860 0.04958 0.05353 Eigenvalues --- 0.05612 0.05688 0.05748 0.05856 0.06582 Eigenvalues --- 0.06694 0.08106 0.08169 0.09329 0.12719 Eigenvalues --- 0.14555 0.15873 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16033 0.16083 0.16207 0.16247 0.17082 Eigenvalues --- 0.17713 0.18837 0.19481 0.21962 0.22275 Eigenvalues --- 0.22642 0.22885 0.23476 0.23822 0.24112 Eigenvalues --- 0.24367 0.24691 0.24757 0.24971 0.24992 Eigenvalues --- 0.25010 0.25420 0.25674 0.25804 0.26084 Eigenvalues --- 0.27054 0.27607 0.28776 0.29311 0.30454 Eigenvalues --- 0.31699 0.33035 0.33420 0.33866 0.34427 Eigenvalues --- 0.34465 0.34491 0.34587 0.34807 0.35079 Eigenvalues --- 0.35393 0.35400 0.35465 0.35477 0.35523 Eigenvalues --- 0.35598 0.35648 0.35772 0.35894 0.35991 Eigenvalues --- 0.36857 0.41023 0.41464 0.41644 0.42335 Eigenvalues --- 0.42816 0.43281 0.44750 0.45552 0.46193 Eigenvalues --- 0.46593 0.46764 0.47235 0.47505 0.47607 Eigenvalues --- 0.47879 0.48431 0.48574 0.49578 0.52799 Eigenvalues --- 0.52981 0.53453 0.55581 0.56717 0.61515 Eigenvalues --- 0.62761 0.66372 1.27590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.52427591D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.21406 -0.80447 -0.35202 -0.26596 0.20838 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099576 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30843 -0.00001 0.00019 -0.00009 0.00010 3.30853 R2 3.23654 0.00000 -0.00010 0.00005 -0.00005 3.23649 R3 2.55639 0.00000 0.00002 0.00001 0.00002 2.55641 R4 2.53302 0.00001 -0.00001 0.00002 0.00000 2.53303 R5 2.65542 -0.00000 -0.00008 0.00002 -0.00006 2.65536 R6 1.84675 -0.00000 -0.00004 0.00002 -0.00002 1.84673 R7 2.55345 0.00001 -0.00006 0.00003 -0.00002 2.55343 R8 2.73908 0.00000 -0.00003 0.00003 0.00001 2.73908 R9 2.53696 -0.00002 0.00002 -0.00002 -0.00000 2.53695 R10 2.45368 -0.00001 -0.00001 -0.00002 -0.00003 2.45365 R11 2.60264 0.00000 0.00007 -0.00002 0.00005 2.60269 R12 2.50165 -0.00001 -0.00002 -0.00001 -0.00002 2.50162 R13 2.50161 -0.00000 0.00003 -0.00002 0.00000 2.50162 R14 2.55746 0.00000 0.00008 -0.00004 0.00004 2.55750 R15 2.19817 -0.00002 0.00003 -0.00003 0.00000 2.19818 R16 2.95223 -0.00000 0.00002 -0.00001 0.00001 2.95224 R17 2.92384 -0.00000 -0.00004 0.00003 -0.00001 2.92383 R18 2.90089 0.00000 -0.00003 0.00003 0.00000 2.90089 R19 2.89344 0.00001 -0.00005 0.00004 -0.00001 2.89343 R20 2.84532 0.00000 -0.00003 0.00001 -0.00002 2.84531 R21 2.06798 0.00001 -0.00001 0.00001 0.00000 2.06798 R22 2.06552 0.00000 -0.00000 0.00001 0.00000 2.06552 R23 2.05959 0.00000 -0.00002 0.00002 -0.00000 2.05958 R24 2.63761 -0.00000 -0.00007 0.00003 -0.00005 2.63757 R25 2.64004 -0.00000 0.00007 -0.00003 0.00004 2.64008 R26 2.06153 -0.00000 0.00002 -0.00001 0.00000 2.06153 R27 2.06545 0.00001 -0.00001 0.00002 0.00001 2.06546 R28 2.06573 0.00000 0.00000 0.00001 0.00001 2.06574 R29 2.61772 0.00001 0.00003 0.00001 0.00003 2.61776 R30 2.62987 0.00000 -0.00005 0.00002 -0.00003 2.62984 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00001 2.04869 R32 2.59587 -0.00000 -0.00001 -0.00000 -0.00001 2.59585 R33 2.77838 -0.00000 -0.00003 0.00001 -0.00002 2.77836 R34 2.62150 -0.00002 -0.00003 -0.00001 -0.00004 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00005 -0.00002 0.00003 2.61983 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00001 -0.00001 0.00002 0.00000 2.04308 R39 2.04210 0.00000 -0.00001 0.00001 -0.00000 2.04210 R40 2.65205 -0.00001 0.00003 -0.00003 0.00000 2.65205 R41 2.65126 -0.00001 -0.00001 0.00000 -0.00001 2.65124 R42 2.04359 0.00000 -0.00000 0.00000 -0.00000 2.04359 R43 2.61734 -0.00000 0.00005 -0.00004 0.00002 2.61736 R44 2.05030 0.00001 -0.00004 0.00004 -0.00000 2.05030 R45 2.61901 0.00001 0.00000 0.00000 0.00001 2.61901 R46 2.04878 0.00000 0.00000 0.00001 0.00001 2.04879 R47 2.65140 -0.00001 -0.00002 0.00000 -0.00002 2.65138 R48 2.04992 0.00000 -0.00002 0.00001 -0.00001 2.04991 R49 2.64929 -0.00001 0.00002 -0.00002 -0.00000 2.64929 R50 2.05014 0.00000 -0.00003 0.00002 -0.00001 2.05013 R51 2.70023 0.00002 -0.00003 0.00004 0.00001 2.70024 A1 1.56258 0.00001 -0.00005 0.00003 -0.00001 1.56257 A2 1.87063 0.00000 0.00006 -0.00001 0.00004 1.87067 A3 2.09763 -0.00002 -0.00001 -0.00003 -0.00003 2.09760 A4 1.90991 0.00001 0.00001 0.00002 0.00003 1.90994 A5 2.27522 0.00001 0.00001 -0.00000 0.00001 2.27524 A6 1.95747 0.00001 -0.00002 0.00005 0.00003 1.95750 A7 1.79317 -0.00000 0.00000 -0.00001 -0.00000 1.79316 A8 1.79132 0.00002 -0.00007 0.00007 -0.00001 1.79132 A9 1.87338 0.00000 0.00007 -0.00005 0.00003 1.87341 A10 1.90498 -0.00001 0.00009 -0.00005 0.00003 1.90501 A11 1.93195 0.00000 -0.00006 0.00005 -0.00001 1.93195 A12 1.91905 0.00001 -0.00011 0.00007 -0.00004 1.91901 A13 1.90771 -0.00001 0.00000 -0.00002 -0.00001 1.90769 A14 1.92608 0.00000 -0.00000 -0.00000 -0.00000 1.92608 A15 1.94161 -0.00000 0.00006 -0.00003 0.00002 1.94164 A16 1.97161 0.00000 -0.00000 0.00003 0.00003 1.97164 A17 1.85474 0.00000 -0.00007 0.00005 -0.00002 1.85472 A18 1.91948 0.00000 -0.00010 0.00008 -0.00002 1.91946 A19 1.90043 -0.00000 -0.00001 -0.00002 -0.00003 1.90040 A20 1.87237 -0.00000 0.00013 -0.00011 0.00002 1.87239 A21 1.94726 0.00000 -0.00009 0.00011 0.00002 1.94728 A22 1.89259 -0.00001 -0.00003 -0.00002 -0.00005 1.89253 A23 1.87716 0.00000 0.00008 -0.00005 0.00003 1.87719 A24 1.89489 0.00000 0.00006 -0.00001 0.00005 1.89494 A25 1.94487 -0.00000 -0.00000 -0.00004 -0.00004 1.94483 A26 1.90613 0.00000 -0.00002 0.00000 -0.00002 1.90612 A27 2.14886 -0.00000 0.00014 -0.00007 0.00008 2.14894 A28 2.10541 0.00000 -0.00008 0.00005 -0.00004 2.10537 A29 2.02890 -0.00000 -0.00006 0.00002 -0.00004 2.02887 A30 1.92462 -0.00000 0.00009 -0.00007 0.00002 1.92464 A31 1.93101 0.00000 0.00001 0.00001 0.00003 1.93104 A32 1.92006 0.00001 -0.00004 0.00005 0.00001 1.92007 A33 1.89980 -0.00000 -0.00001 -0.00001 -0.00001 1.89979 A34 1.89654 -0.00000 -0.00004 0.00001 -0.00003 1.89651 A35 1.89106 -0.00000 -0.00001 0.00000 -0.00001 1.89105 A36 1.98159 -0.00001 -0.00000 -0.00003 -0.00003 1.98156 A37 2.10889 -0.00000 -0.00006 0.00002 -0.00004 2.10885 A38 2.19234 0.00001 0.00006 0.00001 0.00007 2.19241 A39 2.08302 0.00000 -0.00000 0.00000 0.00000 2.08302 A40 2.04163 0.00000 -0.00006 0.00002 -0.00004 2.04159 A41 2.15854 -0.00000 0.00006 -0.00002 0.00004 2.15857 A42 2.13447 -0.00000 0.00002 -0.00001 0.00001 2.13448 A43 2.05540 -0.00000 0.00004 -0.00003 0.00001 2.05541 A44 2.09329 0.00000 -0.00006 0.00004 -0.00002 2.09327 A45 2.00007 -0.00001 -0.00003 -0.00002 -0.00004 2.00003 A46 2.07660 -0.00000 -0.00001 -0.00000 -0.00001 2.07659 A47 2.20650 0.00001 0.00003 0.00002 0.00005 2.20655 A48 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 A49 2.11079 -0.00000 -0.00001 -0.00002 -0.00002 2.11076 A50 2.12349 0.00000 0.00001 0.00002 0.00003 2.12352 A51 2.06695 0.00000 0.00001 -0.00000 0.00001 2.06696 A52 2.12145 -0.00000 -0.00000 -0.00000 -0.00001 2.12144 A53 2.09478 0.00000 -0.00001 0.00000 -0.00001 2.09478 A54 1.92768 -0.00001 0.00003 -0.00005 -0.00002 1.92767 A55 2.14415 0.00001 -0.00012 0.00008 -0.00003 2.14412 A56 2.21133 0.00000 0.00009 -0.00004 0.00005 2.21138 A57 1.92304 -0.00000 0.00009 -0.00004 0.00005 1.92309 A58 2.10656 0.00000 -0.00012 0.00006 -0.00006 2.10650 A59 2.25358 0.00000 0.00002 -0.00001 0.00001 2.25359 A60 2.06920 -0.00000 0.00005 -0.00002 0.00003 2.06923 A61 2.08540 -0.00000 -0.00001 0.00000 -0.00001 2.08539 A62 2.12859 0.00000 -0.00004 0.00002 -0.00002 2.12857 A63 2.12580 0.00001 0.00004 -0.00000 0.00004 2.12584 A64 2.08511 -0.00000 -0.00002 0.00001 -0.00001 2.08510 A65 2.07227 -0.00001 -0.00003 -0.00001 -0.00003 2.07224 A66 2.00266 -0.00001 0.00003 -0.00003 0.00000 2.00266 A67 2.12277 0.00001 -0.00001 0.00003 0.00002 2.12279 A68 2.15774 0.00000 -0.00002 0.00001 -0.00002 2.15773 A69 2.10984 0.00000 0.00001 -0.00000 0.00001 2.10984 A70 2.10100 0.00000 0.00004 -0.00001 0.00004 2.10104 A71 2.07233 -0.00000 -0.00005 0.00001 -0.00005 2.07228 A72 2.11004 0.00000 0.00005 -0.00001 0.00003 2.11007 A73 2.07314 0.00000 -0.00002 0.00001 -0.00001 2.07312 A74 2.10001 -0.00000 -0.00003 0.00001 -0.00002 2.09999 A75 2.09152 0.00001 -0.00003 0.00004 0.00001 2.09153 A76 2.09936 -0.00000 -0.00000 -0.00001 -0.00002 2.09935 A77 2.09230 -0.00000 0.00003 -0.00002 0.00001 2.09231 A78 2.09123 0.00000 -0.00004 0.00003 -0.00001 2.09121 A79 2.09998 -0.00000 0.00003 -0.00001 0.00001 2.09999 A80 2.09198 -0.00000 0.00002 -0.00002 -0.00000 2.09198 A81 2.09148 -0.00001 0.00004 -0.00005 -0.00001 2.09147 A82 2.09486 0.00001 -0.00002 0.00002 0.00000 2.09486 A83 2.09685 0.00000 -0.00002 0.00002 0.00000 2.09685 A84 3.14107 -0.00000 -0.00060 0.00060 0.00001 3.14108 A85 3.14135 -0.00001 0.00037 -0.00056 -0.00019 3.14115 D1 0.00665 0.00000 -0.00005 0.00012 0.00007 0.00671 D2 3.12081 0.00000 -0.00009 0.00015 0.00006 3.12087 D3 -0.00434 -0.00000 0.00009 -0.00017 -0.00008 -0.00442 D4 3.13266 0.00000 0.00016 -0.00002 0.00014 3.13280 D5 -2.80029 0.00000 0.00064 -0.00004 0.00060 -2.79969 D6 -0.72105 0.00001 0.00061 -0.00002 0.00059 -0.72046 D7 1.40219 0.00001 0.00063 -0.00002 0.00060 1.40279 D8 3.11280 -0.00000 0.00021 0.00002 0.00023 3.11303 D9 -0.00070 0.00000 -0.00018 0.00018 0.00000 -0.00070 D10 -0.98407 -0.00000 -0.00016 -0.00009 -0.00025 -0.98432 D11 1.10196 -0.00000 -0.00016 -0.00005 -0.00020 1.10176 D12 -3.12195 -0.00000 -0.00015 -0.00008 -0.00023 -3.12218 D13 2.12275 -0.00000 0.00033 -0.00029 0.00004 2.12278 D14 -2.07441 -0.00000 0.00033 -0.00025 0.00009 -2.07432 D15 -0.01513 -0.00000 0.00034 -0.00028 0.00006 -0.01507 D16 -0.00437 0.00000 0.00014 0.00001 0.00015 -0.00422 D17 -3.13914 -0.00000 -0.00007 -0.00002 -0.00009 -3.13923 D18 -3.11409 0.00000 -0.00031 0.00019 -0.00011 -3.11421 D19 0.03432 0.00000 -0.00052 0.00017 -0.00035 0.03397 D20 -0.00696 0.00000 -0.00000 -0.00003 -0.00003 -0.00699 D21 -3.11958 -0.00000 0.00004 -0.00007 -0.00003 -3.11960 D22 0.00356 -0.00000 0.00007 -0.00011 -0.00003 0.00353 D23 -3.13396 -0.00000 -0.00004 -0.00005 -0.00008 -3.13404 D24 0.00561 -0.00000 0.00017 -0.00032 -0.00015 0.00546 D25 -3.14081 0.00000 0.00004 0.00003 0.00007 -3.14074 D26 0.00723 -0.00000 -0.00003 -0.00019 -0.00022 0.00701 D27 -3.14151 -0.00000 0.00019 -0.00016 0.00003 -3.14148 D28 -0.00815 0.00000 -0.00009 0.00033 0.00024 -0.00791 D29 3.13838 0.00000 0.00004 -0.00003 0.00001 3.13840 D30 -0.91755 -0.00000 -0.00015 0.00006 -0.00009 -0.91764 D31 1.25112 0.00000 -0.00024 0.00016 -0.00008 1.25104 D32 -2.98360 -0.00000 -0.00012 0.00007 -0.00005 -2.98365 D33 -2.98773 0.00000 -0.00024 0.00011 -0.00012 -2.98785 D34 -0.81905 0.00001 -0.00033 0.00021 -0.00012 -0.81917 D35 1.22941 0.00000 -0.00021 0.00012 -0.00009 1.22932 D36 1.17866 -0.00000 -0.00017 0.00008 -0.00009 1.17857 D37 -2.93585 0.00000 -0.00026 0.00018 -0.00008 -2.93593 D38 -0.88739 -0.00000 -0.00015 0.00009 -0.00005 -0.88745 D39 1.16028 -0.00001 -0.00028 -0.00004 -0.00032 1.15996 D40 -0.92439 -0.00000 -0.00023 -0.00008 -0.00030 -0.92470 D41 -3.02437 -0.00000 -0.00025 -0.00005 -0.00029 -3.02466 D42 -3.07227 -0.00000 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-3.11785 0.00000 -0.00031 0.00006 -0.00025 -3.11809 D61 1.06263 0.00000 -0.00036 0.00010 -0.00026 1.06237 D62 -1.02623 0.00000 -0.00033 0.00006 -0.00027 -1.02650 D63 1.93375 0.00000 0.00024 0.00009 0.00032 1.93407 D64 -1.23877 0.00000 0.00019 0.00013 0.00032 -1.23846 D65 -2.16869 0.00000 0.00023 0.00012 0.00035 -2.16834 D66 0.94197 0.00000 0.00018 0.00016 0.00035 0.94232 D67 -0.10431 -0.00000 0.00024 0.00008 0.00031 -0.10400 D68 3.00635 0.00000 0.00019 0.00012 0.00031 3.00666 D69 -0.00018 -0.00000 0.00005 -0.00001 0.00004 -0.00014 D70 -3.14078 -0.00000 0.00010 -0.00009 0.00001 -3.14077 D71 3.13554 -0.00000 -0.00007 0.00010 0.00002 3.13557 D72 -0.00506 -0.00000 -0.00002 0.00001 -0.00001 -0.00507 D73 3.14019 -0.00000 -0.00007 0.00005 -0.00002 3.14016 D74 0.00713 -0.00000 -0.00009 0.00005 -0.00004 0.00709 D75 0.00431 -0.00000 0.00004 -0.00005 -0.00001 0.00430 D76 -3.12875 -0.00000 0.00002 -0.00005 -0.00003 -3.12877 D77 -3.13847 0.00000 0.00005 -0.00006 -0.00001 -3.13848 D78 0.00317 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-0.00000 -0.00001 -0.00002 -0.00003 -3.13992 D97 3.14092 -0.00000 0.00004 -0.00007 -0.00002 3.14089 D98 -0.00240 -0.00000 0.00002 -0.00002 0.00000 -0.00240 D99 -0.00191 -0.00000 0.00000 -0.00001 -0.00001 -0.00192 D100 3.13795 0.00000 -0.00002 0.00003 0.00001 3.13797 D101 -3.13650 0.00000 -0.00014 0.00005 -0.00009 -3.13659 D102 0.01251 -0.00000 -0.00027 0.00004 -0.00023 0.01229 D103 0.00460 -0.00000 -0.00008 -0.00004 -0.00012 0.00448 D104 -3.12957 -0.00000 -0.00021 -0.00005 -0.00026 -3.12983 D105 3.13743 -0.00000 0.00012 -0.00005 0.00007 3.13750 D106 -0.00217 -0.00000 0.00012 -0.00006 0.00007 -0.00210 D107 -0.00368 0.00000 0.00006 0.00004 0.00010 -0.00358 D108 3.13991 0.00000 0.00006 0.00003 0.00009 3.14000 D109 -0.00238 0.00000 0.00004 0.00002 0.00006 -0.00233 D110 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D111 3.13191 0.00000 0.00017 0.00002 0.00019 3.13210 D112 -0.00612 0.00000 0.00012 0.00001 0.00013 -0.00599 D113 0.00056 -0.00000 -0.00000 -0.00001 -0.00001 0.00055 D114 -3.13978 -0.00000 -0.00002 -0.00001 -0.00003 -3.13981 D115 3.14013 -0.00000 -0.00000 -0.00000 -0.00001 3.14012 D116 -0.00022 -0.00000 -0.00003 -0.00000 -0.00003 -0.00024 D117 -0.00082 0.00000 0.00002 0.00002 0.00003 -0.00078 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13722 0.00000 0.00007 0.00003 0.00010 3.13732 D120 -0.00297 0.00000 0.00005 0.00001 0.00006 -0.00290 D121 0.00173 -0.00000 -0.00004 -0.00002 -0.00006 0.00167 D122 -3.14127 -0.00000 -0.00002 -0.00000 -0.00002 -3.14129 D123 -3.14111 -0.00000 -0.00001 -0.00002 -0.00004 -3.14115 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006265 0.000006 NO RMS Displacement 0.000996 0.000004 NO Predicted change in Energy=-4.231078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748611 -1.715511 2.573483 2 9 0 -3.569712 -1.114102 1.744027 3 9 0 -7.011330 -1.114509 -1.425817 4 8 0 -0.870770 0.270245 -1.266398 5 7 0 -2.119133 2.042778 0.710072 6 7 0 1.546879 -1.022866 0.239035 7 7 0 -1.811055 2.736047 -0.408074 8 7 0 -3.471676 3.765282 0.717473 9 7 0 8.643629 0.965203 -1.665448 10 6 0 -1.558278 -0.216385 -0.141681 11 6 0 -0.888671 -1.568183 0.264415 12 6 0 -1.428834 0.804867 1.013389 13 6 0 -3.036676 -0.462104 -0.474024 14 6 0 -0.805699 -2.526280 -0.927030 15 6 0 0.475577 -1.387817 0.875437 16 6 0 -3.968954 -0.895020 0.470188 17 6 0 -3.517276 -0.263385 -1.770687 18 6 0 2.649034 -0.972600 1.063435 19 6 0 -5.305054 -1.121199 0.182752 20 6 0 -4.849716 -0.477115 -2.110723 21 6 0 -3.110480 2.668302 1.364480 22 6 0 2.401693 -1.316453 2.370165 23 6 0 -5.723099 -0.902885 -1.121836 24 6 0 3.943783 -0.566111 0.497742 25 6 0 -2.652304 3.757029 -0.359638 26 6 0 5.125292 -0.601666 1.254260 27 6 0 4.008464 -0.128870 -0.833792 28 6 0 6.334024 -0.208736 0.703872 29 6 0 5.212386 0.265742 -1.395606 30 6 0 6.385031 0.229086 -0.628139 31 6 0 7.629964 0.634720 -1.200305 32 1 0 -1.532161 -2.010963 1.030850 33 1 0 -0.369416 1.027805 1.163870 34 1 0 -1.848071 0.413226 1.940053 35 1 0 -0.149241 -2.117001 -1.696216 36 1 0 -1.796181 -2.690637 -1.358965 37 1 0 -0.406713 -3.491358 -0.603931 38 1 0 -1.061238 1.226659 -1.329675 39 1 0 -2.811352 0.061206 -2.526750 40 1 0 -5.991354 -1.455432 0.951563 41 1 0 -5.209611 -0.319496 -3.121165 42 1 0 -3.525078 2.299236 2.292268 43 1 0 3.084726 -1.352274 3.206793 44 1 0 -2.665651 4.517767 -1.128124 45 1 0 5.107918 -0.945549 2.283149 46 1 0 3.096458 -0.102495 -1.419432 47 1 0 7.241559 -0.241184 1.297201 48 1 0 5.251352 0.603804 -2.425734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438198 0.000000 3 F 8.750559 4.678957 0.000000 4 O 4.616309 4.273565 6.296779 0.000000 5 N 5.081436 3.624794 6.201941 2.933720 0.000000 6 N 2.562544 5.334119 8.719121 3.127857 4.802050 7 N 5.937840 4.748480 6.550225 2.775074 1.351216 8 N 7.162030 4.987164 6.398062 4.787039 2.190079 9 N 9.353399 12.849659 15.794314 9.548089 11.074353 10 C 3.865389 2.899596 5.673747 1.405156 2.478681 11 C 2.834465 3.095711 6.367862 2.392389 3.840792 12 C 3.677970 2.966418 6.387331 2.407215 1.449461 13 C 5.018638 2.372546 4.138769 2.419781 2.918630 14 C 3.914948 4.094943 6.383708 2.817792 5.028071 15 C 1.750797 4.146532 7.837361 3.024777 4.304514 16 C 5.229959 1.352795 3.591527 3.737956 3.479948 17 C 6.259255 3.616583 3.612721 2.746464 3.664335 18 C 2.538458 6.257478 9.976930 4.400205 5.652679 19 C 6.535722 2.334318 2.344977 4.868165 4.520941 20 C 7.403828 4.111357 2.355407 4.135630 4.665064 21 C 5.964234 3.829037 6.108358 4.205769 1.342497 22 C 1.712678 6.007551 10.151613 5.143074 5.871814 23 C 7.496584 3.590941 1.340420 4.994220 5.002139 24 C 3.979818 7.635845 11.136217 5.195344 6.603812 25 C 7.079415 5.384696 6.623423 4.019172 2.089787 26 C 4.704927 8.723850 12.439590 6.562522 7.731165 27 C 4.975298 8.065022 11.079613 4.914607 6.681842 28 C 6.079691 9.999279 13.544536 7.484680 8.747869 29 C 6.293196 9.427964 12.301432 6.084530 7.832171 30 C 6.767649 10.321251 13.487180 7.283935 8.797788 31 C 8.192562 11.711542 14.747140 8.508801 10.033796 32 H 2.769283 2.337647 6.071255 3.304344 4.108557 33 H 3.280667 3.894386 7.443857 2.594505 2.073068 34 H 3.416945 2.309806 6.349984 3.355128 2.059555 35 H 4.381513 4.953857 6.940199 2.530670 5.193693 36 H 4.784453 3.906333 5.448525 3.103510 5.175947 37 H 3.818948 4.600959 7.067240 3.847580 5.940172 38 H 5.212155 4.606435 6.394834 0.977247 2.438393 39 H 6.468572 4.493995 4.498241 2.323368 3.857824 40 H 6.937247 2.570769 2.609314 5.841035 5.223972 41 H 8.359323 5.195263 2.598546 4.755365 5.459832 42 H 5.870408 3.457374 6.134473 4.881215 2.132088 43 H 2.447541 6.817475 11.110714 6.187727 6.696279 44 H 8.013291 6.386276 7.120118 4.613260 3.131009 45 H 4.436293 8.695995 12.675218 7.058480 7.977150 46 H 4.904852 7.447727 10.158326 3.987637 6.028214 47 H 6.779447 10.855654 14.536931 8.523115 9.653173 48 H 7.116605 9.907031 12.422793 6.239848 8.138056 6 7 8 9 10 6 N 0.000000 7 N 5.081721 0.000000 8 N 6.952780 2.254738 0.000000 9 N 7.612052 10.677888 12.660938 0.000000 10 C 3.230689 2.975184 4.500323 10.382530 0.000000 11 C 2.495980 4.453025 5.943317 10.050232 1.562256 12 C 3.577023 2.428190 3.608992 10.423837 1.547223 13 C 4.672460 3.425590 4.413579 11.827351 1.535087 14 C 3.025655 5.382578 7.028198 10.100769 2.553186 15 C 1.298416 4.886956 6.493087 8.871859 2.557997 16 C 5.522154 4.314224 4.693277 12.926663 2.578039 17 C 5.501042 3.710054 4.735311 12.223262 2.548243 18 C 1.377283 5.984295 7.747922 6.865643 4.441356 19 C 6.852870 5.237886 5.246417 14.224440 3.868110 20 C 6.836346 4.738870 5.281630 13.577515 3.844303 21 C 6.048333 2.198873 1.323799 12.257246 3.605450 22 C 2.314868 6.472141 7.940521 7.775210 4.816730 23 C 7.397226 5.390304 5.499432 14.497867 4.333327 24 C 2.453713 6.696485 8.590592 5.395634 5.550122 25 C 6.390535 1.323801 1.353368 11.708866 4.127035 26 C 3.743411 7.875061 9.657444 4.833060 6.838655 27 C 2.830122 6.500445 8.574575 4.834605 5.610285 28 C 4.878077 8.732152 10.580394 3.510853 7.937471 29 C 4.215271 7.510416 9.598167 3.512192 6.902657 30 C 5.072188 8.573745 10.557936 2.592131 7.970649 31 C 6.467087 9.704434 11.692934 1.163226 9.288103 32 H 3.329233 4.968137 6.101223 10.939574 2.143833 33 H 2.955123 2.732659 4.161378 9.446901 2.160062 34 H 4.059742 3.303115 3.920086 11.107659 2.194084 35 H 2.796275 5.288952 7.173961 9.317484 2.830954 36 H 4.063387 5.509384 6.985540 11.065656 2.767725 37 H 3.258921 6.386792 7.987423 10.143789 3.502174 38 H 3.784638 1.920892 4.055321 9.714193 1.934104 39 H 5.274367 3.555862 4.968016 11.522831 2.708469 40 H 7.584179 6.073880 5.801675 15.062900 4.731024 41 H 7.578643 5.314827 5.868643 13.988632 4.713829 42 H 6.401318 3.228084 2.152237 12.865481 4.015067 43 H 3.358731 7.331461 8.681734 7.746666 5.836096 44 H 7.093176 2.103172 2.149916 11.866307 4.961003 45 H 4.106748 8.286677 9.912249 5.634149 7.130894 46 H 2.449243 5.758806 7.916214 5.654345 4.828269 47 H 5.844666 9.680996 11.452565 3.492630 8.916733 48 H 4.844602 7.648202 9.796218 3.495167 7.229154 11 12 13 14 15 11 C 0.000000 12 C 2.546390 0.000000 13 C 2.526387 2.530370 0.000000 14 C 1.531136 3.905133 3.072995 0.000000 15 C 1.505672 2.907520 3.874779 2.487298 0.000000 16 C 3.159689 3.104335 1.395741 3.823533 4.490092 17 C 3.571233 3.640581 1.397068 3.631129 4.920284 18 C 3.675392 4.448696 5.911995 4.279142 2.220735 19 C 4.439697 4.407354 2.451795 4.842527 5.828086 20 C 4.745691 4.806869 2.442564 4.685539 6.172946 21 C 4.908603 2.534480 3.631113 6.127537 5.436089 22 C 3.914593 4.584078 6.196384 4.756316 2.439104 23 C 5.073068 5.090808 2.798360 5.182102 6.530532 24 C 4.940769 5.568706 7.048543 5.331963 3.584175 25 C 5.644265 3.478123 4.238149 6.573572 6.146421 26 C 6.171036 6.707676 8.344110 6.605968 4.730897 27 C 5.221073 5.817916 7.062187 5.378888 4.121614 28 C 7.362644 7.834867 9.447839 7.681569 5.978383 29 C 6.583452 7.085175 8.332233 6.650737 5.507200 30 C 7.545433 8.005162 9.448284 7.706360 6.308468 31 C 8.919940 9.326908 10.747452 9.012603 7.719107 32 H 1.094329 2.817779 2.631953 2.150952 2.107955 33 H 2.796032 1.093029 3.466526 4.146532 2.575352 34 H 2.766621 1.089885 2.829620 4.236437 3.126740 35 H 2.166110 4.185287 3.545380 1.090914 2.745087 36 H 2.172290 4.240467 2.699687 1.092994 3.442495 37 H 2.164466 4.702979 4.013722 1.093142 2.718795 38 H 3.222118 2.408938 2.736132 3.783117 3.749641 39 H 3.760613 3.872592 2.130330 3.643738 4.947569 40 H 5.149977 5.092089 3.427699 5.618438 6.467732 41 H 5.629556 5.714281 3.427730 5.392454 7.031038 42 H 5.100957 2.874528 3.939024 6.406598 5.622011 43 H 4.948948 5.462280 7.198083 5.796741 3.499164 44 H 6.491195 4.461101 5.036331 7.288241 6.982657 45 H 6.357832 6.885156 8.612209 6.911934 4.861671 46 H 4.567803 5.217297 6.215983 4.619959 3.713151 47 H 8.302301 8.737876 10.432074 8.656052 6.875403 48 H 7.046581 7.516174 8.581185 6.980789 6.137777 16 17 18 19 20 16 C 0.000000 17 C 2.371602 0.000000 18 C 6.644977 6.823387 0.000000 19 C 1.385258 2.783508 8.004074 0.000000 20 C 2.758893 1.391654 8.157943 2.425326 0.000000 21 C 3.772797 4.311559 6.820469 4.535741 4.999562 22 C 6.661280 7.299986 1.373665 8.013541 8.565382 23 C 2.368888 2.386550 8.652912 1.387218 1.386354 24 C 7.919618 7.804154 1.470244 9.270833 9.172657 25 C 4.905481 4.347754 7.245599 5.579281 5.081624 26 C 9.132695 9.162899 2.511147 10.498103 10.528029 27 C 8.119516 7.585027 2.481814 9.421237 8.956516 28 C 10.328453 10.157487 3.780466 11.686415 11.535597 29 C 9.440633 8.753723 3.761801 10.725268 10.114797 30 C 10.472580 9.980162 4.273540 11.795715 11.354132 31 C 11.818018 11.197897 5.702426 13.126721 12.562144 32 H 2.738180 3.852702 4.308323 3.968082 4.819579 33 H 4.139459 4.493086 3.622533 5.471867 5.749855 34 H 2.893122 4.124759 4.786745 4.170527 5.119703 35 H 4.558152 3.845140 4.093369 5.577145 4.995548 36 H 3.360206 3.003870 5.345990 4.141524 3.845633 37 H 4.536988 4.632141 4.296725 5.498207 5.576411 38 H 4.024406 2.906346 4.932528 5.080339 4.226754 39 H 3.352022 1.084122 6.616192 3.867562 2.148906 40 H 2.153111 3.866870 8.654591 1.083416 3.411457 41 H 3.842951 2.165857 8.927246 3.401133 1.084141 42 H 3.704089 4.803612 7.094688 4.395196 5.371138 43 H 7.579742 8.339510 2.219902 8.921135 9.591520 44 H 5.792363 4.898732 7.949399 6.362608 5.539358 45 H 9.256294 9.554732 2.744913 10.624148 10.894035 46 H 7.356548 6.625009 2.668689 8.613371 7.984979 47 H 11.259975 11.187715 4.656275 12.626715 12.564574 48 H 9.779922 8.835720 4.629407 11.009884 10.163621 21 22 23 24 25 21 C 0.000000 22 C 6.875588 0.000000 23 C 5.075522 8.853099 0.000000 24 C 7.808667 2.539099 9.807399 0.000000 25 C 2.089936 7.663871 5.632543 7.933032 0.000000 26 C 8.861872 3.028887 11.109642 1.403405 9.060567 27 C 7.958387 3.775898 9.766545 1.402977 7.725986 28 C 9.895069 4.412119 12.214306 2.425583 9.879900 29 C 9.091780 4.958262 11.001158 2.426128 8.666929 30 C 10.004250 5.219722 12.170946 2.803504 9.705251 31 C 11.228122 6.624964 13.441529 4.232409 10.778709 32 H 4.949537 4.213231 4.840027 5.688389 6.038038 33 H 3.200766 3.824883 6.133021 4.646287 3.870571 34 H 2.647702 4.608392 5.111082 6.048548 4.137195 35 H 6.405928 4.866579 5.733401 4.896076 6.523496 36 H 6.153272 5.780739 4.321223 6.395949 6.580577 37 H 7.009023 4.632775 5.935687 5.357012 7.592199 38 H 3.679157 5.669931 5.129436 5.621718 3.142489 39 H 4.693409 7.283787 3.373652 7.427848 4.287281 40 H 5.047288 8.513224 2.162465 9.985179 6.327579 41 H 5.783969 9.438250 2.145071 9.845909 5.548325 42 H 1.081154 6.943046 5.171169 8.198441 3.149524 43 H 7.611815 1.080632 9.824295 2.948728 8.469825 44 H 3.135517 8.482577 6.223464 8.495521 1.081421 45 H 9.024740 2.732910 11.353708 2.164916 9.450905 46 H 7.345308 4.039485 8.860800 2.146731 7.004809 47 H 10.753341 5.072648 13.204997 3.408817 10.799044 48 H 9.410000 5.899880 11.153871 3.409567 8.756675 26 27 28 29 30 26 C 0.000000 27 C 2.414705 0.000000 28 C 1.385046 2.789089 0.000000 29 C 2.789582 1.385922 2.427140 0.000000 30 C 2.412575 2.412156 1.403048 1.401943 0.000000 31 C 3.718457 3.719229 2.452910 2.453359 1.428906 32 H 6.808649 6.141473 8.076620 7.520637 8.393568 33 H 5.731942 4.949180 6.832037 6.187744 7.033619 34 H 7.080120 6.502852 8.298292 7.810149 8.626325 35 H 6.230750 4.688598 7.171793 5.874936 7.024359 36 H 7.687622 6.366503 8.747306 7.606677 8.717289 37 H 6.512009 5.554543 7.610748 6.805646 7.744035 38 H 6.949291 5.271170 7.802920 6.347131 7.545477 39 H 8.816220 7.029376 9.702972 8.105658 9.391824 40 H 11.153491 10.244200 12.390744 11.575640 12.589995 41 H 11.226494 9.499543 12.161360 10.580079 11.872314 42 H 9.182679 8.510124 10.296349 9.699422 10.536819 43 H 2.922278 4.321613 4.257960 5.322311 5.300888 44 H 9.622013 8.137671 10.329094 8.956268 10.027842 45 H 1.084974 3.404568 2.130808 3.874451 3.389156 46 H 3.393224 1.084170 3.873182 2.147864 3.398647 47 H 2.147179 3.873842 1.084764 3.409652 2.159104 48 H 3.874455 2.148455 3.409814 1.084882 2.158006 31 32 33 34 35 31 C 0.000000 32 H 9.793989 0.000000 33 H 8.350684 3.256344 0.000000 34 H 9.987195 2.608283 1.779491 0.000000 35 H 8.266434 3.059509 4.256568 4.744525 0.000000 36 H 9.996769 2.498576 4.714570 4.529920 1.776290 37 H 9.053638 2.476028 4.852767 4.878027 1.774327 38 H 8.712297 4.034358 2.595367 3.460043 3.485133 39 H 10.540847 4.311233 4.529684 4.583028 3.538532 40 H 13.947745 4.494364 6.149612 4.651429 6.448154 41 H 13.017485 5.798614 6.603350 6.119865 5.555974 42 H 11.806932 4.913319 3.584414 2.548223 6.841595 43 H 6.635499 5.146285 4.665770 5.390187 5.923078 44 H 11.003771 6.969238 4.765057 5.189355 7.118652 45 H 4.581748 6.840615 5.928583 7.095757 6.696668 46 H 4.598281 5.574069 4.468032 6.000039 3.830066 47 H 2.674996 8.954396 7.717192 9.135802 8.191652 48 H 2.675898 8.049908 6.682669 8.336559 6.091091 36 37 38 39 40 36 H 0.000000 37 H 1.772528 0.000000 38 H 3.985751 4.818174 0.000000 39 H 3.157045 4.701089 2.419538 0.000000 40 H 4.946084 6.144329 6.058359 4.950886 0.000000 41 H 4.514328 6.282118 4.775880 2.499982 4.299836 42 H 6.420235 7.186317 4.509923 5.361074 4.688021 43 H 6.816203 5.593519 6.664793 8.344770 9.352644 44 H 7.264321 8.338086 3.666900 4.673149 7.145944 45 H 7.998557 6.725142 7.471912 9.320060 11.190485 46 H 5.535345 4.941825 4.365907 6.012916 9.488961 47 H 9.733231 8.524904 8.831278 10.759882 13.293000 48 H 7.852328 7.218242 6.437242 8.081572 11.918265 41 42 43 44 45 41 H 0.000000 42 H 6.245051 0.000000 43 H 10.483593 7.606537 0.000000 44 H 5.817479 4.166483 9.290627 0.000000 45 H 11.664045 9.222653 2.260940 10.095196 0.000000 46 H 8.481377 7.961769 4.792082 7.391454 4.297187 47 H 13.212105 11.106951 4.707475 11.255338 2.453700 48 H 10.524630 10.107411 6.343964 8.926468 4.959298 46 47 48 46 H 0.000000 47 H 4.957943 0.000000 48 H 2.480941 4.305250 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739733 0.0625189 0.0595462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3618956321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000023 -0.000089 -0.000041 Rot= 1.000000 -0.000038 -0.000003 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2467 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2545 2085. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610614 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 -0.000015772 0.000006265 -0.000028899 2 9 0.000002002 -0.000000177 -0.000000781 3 9 -0.000011874 -0.000000251 -0.000000998 4 8 0.000000717 0.000005374 -0.000008689 5 7 -0.000002698 0.000015969 0.000042556 6 7 0.000004526 0.000001768 0.000017728 7 7 0.000011395 0.000013341 0.000000933 8 7 0.000038697 -0.000003235 0.000002849 9 7 -0.000022135 -0.000007960 0.000009036 10 6 0.000001882 -0.000024261 0.000023374 11 6 -0.000000607 0.000016440 -0.000009955 12 6 -0.000005601 -0.000003709 -0.000019170 13 6 -0.000006188 0.000004121 -0.000032382 14 6 -0.000003078 -0.000006302 -0.000007191 15 6 0.000006971 -0.000007990 0.000021375 16 6 0.000001722 -0.000005903 0.000021539 17 6 0.000009154 0.000005448 0.000010625 18 6 -0.000013337 0.000008003 -0.000007601 19 6 -0.000010344 0.000001227 -0.000009562 20 6 -0.000019016 -0.000004243 0.000004693 21 6 -0.000012037 -0.000029761 -0.000016714 22 6 0.000012656 -0.000011834 0.000004297 23 6 0.000025979 0.000006397 -0.000000684 24 6 0.000008022 -0.000003073 -0.000002541 25 6 -0.000029462 -0.000000411 -0.000008428 26 6 0.000007278 0.000009757 -0.000015511 27 6 -0.000002838 -0.000002111 -0.000002902 28 6 -0.000026154 -0.000006824 -0.000001815 29 6 0.000005490 -0.000003757 0.000016770 30 6 -0.000001542 -0.000000284 -0.000004861 31 6 0.000030667 0.000017465 -0.000016146 32 1 0.000004938 -0.000006654 0.000005139 33 1 0.000001407 -0.000000742 -0.000003048 34 1 -0.000001561 -0.000003954 0.000007796 35 1 -0.000001594 0.000004056 0.000001557 36 1 -0.000002667 0.000000793 -0.000004328 37 1 -0.000000124 -0.000001168 -0.000005253 38 1 0.000005049 0.000008936 -0.000001700 39 1 0.000002961 0.000002541 0.000002977 40 1 0.000003174 -0.000001667 0.000001568 41 1 0.000000652 0.000003237 0.000001810 42 1 -0.000002654 0.000004824 0.000009864 43 1 0.000004112 -0.000005001 -0.000003886 44 1 -0.000000878 0.000004199 0.000005147 45 1 0.000000491 -0.000003567 0.000007009 46 1 -0.000001017 0.000002037 -0.000001593 47 1 0.000003998 -0.000000999 0.000000471 48 1 -0.000000760 0.000003641 -0.000004477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042556 RMS 0.000011399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025652 RMS 0.000005529 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= -4.83D-08 DEPred=-4.23D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.11D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00316 0.00384 0.00428 0.00717 Eigenvalues --- 0.00786 0.00986 0.01272 0.01491 0.01658 Eigenvalues --- 0.01741 0.01793 0.01876 0.01988 0.02048 Eigenvalues --- 0.02062 0.02125 0.02132 0.02157 0.02165 Eigenvalues --- 0.02171 0.02172 0.02183 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02275 Eigenvalues --- 0.02398 0.02498 0.02535 0.02891 0.03143 Eigenvalues --- 0.03863 0.04248 0.04878 0.05010 0.05360 Eigenvalues --- 0.05614 0.05686 0.05771 0.05861 0.06550 Eigenvalues --- 0.06759 0.08167 0.08319 0.09346 0.12775 Eigenvalues --- 0.14574 0.15887 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16063 0.16085 0.16250 0.16281 0.17169 Eigenvalues --- 0.17708 0.18901 0.19852 0.21967 0.22315 Eigenvalues --- 0.22659 0.23280 0.23470 0.23843 0.24193 Eigenvalues --- 0.24382 0.24667 0.24817 0.24987 0.25003 Eigenvalues --- 0.25062 0.25405 0.25748 0.25823 0.26253 Eigenvalues --- 0.27219 0.27685 0.29030 0.29350 0.30718 Eigenvalues --- 0.31679 0.33021 0.33753 0.33946 0.34434 Eigenvalues --- 0.34471 0.34474 0.34566 0.34793 0.35151 Eigenvalues --- 0.35391 0.35400 0.35473 0.35489 0.35525 Eigenvalues --- 0.35608 0.35652 0.35855 0.35922 0.36035 Eigenvalues --- 0.36875 0.41134 0.41392 0.41599 0.42345 Eigenvalues --- 0.42878 0.43376 0.45076 0.45845 0.46220 Eigenvalues --- 0.46625 0.46959 0.47399 0.47509 0.47624 Eigenvalues --- 0.47973 0.48421 0.49420 0.49868 0.52635 Eigenvalues --- 0.52996 0.54715 0.56441 0.58757 0.61212 Eigenvalues --- 0.63027 0.66214 1.28153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.53461412D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73909 -0.29131 -0.44778 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00097323 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30853 -0.00002 0.00011 -0.00006 0.00005 3.30858 R2 3.23649 0.00001 -0.00005 0.00002 -0.00003 3.23646 R3 2.55641 -0.00000 0.00002 -0.00000 0.00002 2.55643 R4 2.53303 0.00001 -0.00000 0.00001 0.00001 2.53304 R5 2.65536 0.00002 -0.00007 0.00004 -0.00003 2.65533 R6 1.84673 0.00001 -0.00002 0.00001 -0.00001 1.84672 R7 2.55343 0.00002 -0.00003 0.00002 -0.00001 2.55342 R8 2.73908 0.00000 -0.00000 0.00001 0.00001 2.73909 R9 2.53695 -0.00001 0.00000 -0.00001 -0.00001 2.53694 R10 2.45365 -0.00001 -0.00003 -0.00000 -0.00003 2.45362 R11 2.60269 -0.00001 0.00005 -0.00003 0.00003 2.60272 R12 2.50162 0.00000 -0.00002 0.00001 -0.00001 2.50161 R13 2.50162 -0.00000 0.00001 -0.00000 0.00000 2.50162 R14 2.55750 -0.00002 0.00005 -0.00003 0.00002 2.55751 R15 2.19818 -0.00003 0.00001 -0.00001 -0.00000 2.19817 R16 2.95224 -0.00001 0.00001 -0.00003 -0.00002 2.95222 R17 2.92383 -0.00000 -0.00002 0.00001 -0.00000 2.92382 R18 2.90089 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89343 0.00001 -0.00001 0.00001 0.00000 2.89343 R20 2.84531 0.00000 -0.00002 0.00000 -0.00001 2.84530 R21 2.06798 0.00000 -0.00000 0.00001 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06553 R23 2.05958 0.00001 -0.00001 0.00001 0.00001 2.05959 R24 2.63757 0.00001 -0.00005 0.00002 -0.00003 2.63754 R25 2.64008 -0.00001 0.00004 -0.00002 0.00002 2.64010 R26 2.06153 -0.00000 0.00000 -0.00000 0.00000 2.06153 R27 2.06546 0.00000 0.00001 0.00000 0.00001 2.06547 R28 2.06574 0.00000 0.00001 -0.00000 0.00001 2.06575 R29 2.61776 0.00000 0.00003 -0.00000 0.00003 2.61779 R30 2.62984 0.00001 -0.00003 0.00001 -0.00002 2.62983 R31 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R32 2.59585 0.00000 -0.00001 0.00001 -0.00001 2.59584 R33 2.77836 0.00000 -0.00002 0.00001 -0.00001 2.77835 R34 2.62146 -0.00000 -0.00003 0.00000 -0.00003 2.62143 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61983 -0.00001 0.00003 -0.00001 0.00002 2.61985 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R40 2.65205 -0.00001 0.00000 -0.00000 0.00000 2.65205 R41 2.65124 -0.00000 -0.00001 0.00001 -0.00001 2.65124 R42 2.04359 0.00000 -0.00000 0.00000 -0.00000 2.04359 R43 2.61736 -0.00001 0.00002 -0.00002 0.00000 2.61736 R44 2.05030 0.00001 -0.00001 0.00001 0.00001 2.05031 R45 2.61901 0.00000 0.00001 -0.00000 0.00000 2.61902 R46 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.65138 0.00000 -0.00002 0.00001 -0.00001 2.65136 R48 2.04991 0.00000 -0.00001 0.00001 -0.00000 2.04991 R49 2.64929 -0.00001 0.00000 -0.00001 -0.00000 2.64928 R50 2.05013 0.00000 -0.00001 0.00001 -0.00000 2.05013 R51 2.70024 0.00001 0.00000 0.00001 0.00001 2.70025 A1 1.56257 0.00000 -0.00002 0.00001 -0.00001 1.56256 A2 1.87067 0.00001 0.00004 0.00005 0.00009 1.87076 A3 2.09760 -0.00001 -0.00003 -0.00001 -0.00004 2.09756 A4 1.90994 -0.00000 0.00003 -0.00002 0.00000 1.90994 A5 2.27524 0.00001 0.00001 0.00003 0.00004 2.27527 A6 1.95750 0.00001 0.00003 0.00000 0.00003 1.95753 A7 1.79316 0.00000 -0.00000 0.00001 0.00001 1.79317 A8 1.79132 0.00002 -0.00001 0.00001 -0.00000 1.79132 A9 1.87341 -0.00000 0.00003 -0.00001 0.00003 1.87343 A10 1.90501 -0.00000 0.00003 0.00004 0.00007 1.90508 A11 1.93195 0.00000 -0.00001 0.00000 -0.00001 1.93194 A12 1.91901 0.00001 -0.00004 0.00001 -0.00003 1.91898 A13 1.90769 -0.00000 -0.00001 -0.00001 -0.00002 1.90767 A14 1.92608 -0.00001 0.00000 -0.00003 -0.00003 1.92605 A15 1.94164 -0.00001 0.00003 -0.00003 -0.00000 1.94164 A16 1.97164 0.00000 0.00002 0.00000 0.00002 1.97166 A17 1.85472 0.00001 -0.00003 0.00003 0.00001 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0.00001 -0.00002 -3.13993 D97 3.14089 -0.00000 -0.00001 0.00001 -0.00000 3.14089 D98 -0.00240 -0.00000 0.00000 0.00000 0.00001 -0.00239 D99 -0.00192 -0.00000 -0.00001 0.00001 0.00000 -0.00192 D100 3.13797 0.00000 0.00001 0.00000 0.00001 3.13798 D101 -3.13659 -0.00000 -0.00010 0.00000 -0.00010 -3.13669 D102 0.01229 -0.00000 -0.00023 0.00000 -0.00023 0.01206 D103 0.00448 -0.00000 -0.00012 0.00000 -0.00011 0.00437 D104 -3.12983 -0.00000 -0.00025 0.00001 -0.00024 -3.13007 D105 3.13750 -0.00000 0.00008 0.00000 0.00008 3.13758 D106 -0.00210 -0.00000 0.00008 -0.00000 0.00007 -0.00203 D107 -0.00358 0.00000 0.00009 -0.00000 0.00009 -0.00349 D108 3.14000 0.00000 0.00009 -0.00000 0.00009 3.14009 D109 -0.00233 0.00000 0.00006 0.00000 0.00006 -0.00227 D110 -3.14042 -0.00000 -0.00001 -0.00001 -0.00001 -3.14043 D111 3.13210 0.00000 0.00019 0.00000 0.00019 3.13229 D112 -0.00599 0.00000 0.00012 -0.00001 0.00012 -0.00588 D113 0.00055 -0.00000 -0.00001 -0.00000 -0.00002 0.00053 D114 -3.13981 -0.00000 -0.00003 0.00000 -0.00003 -3.13984 D115 3.14012 -0.00000 -0.00001 -0.00000 -0.00001 3.14011 D116 -0.00024 -0.00000 -0.00003 0.00000 -0.00002 -0.00027 D117 -0.00078 -0.00000 0.00002 -0.00001 0.00001 -0.00077 D118 -3.14101 -0.00000 -0.00001 -0.00001 -0.00002 -3.14103 D119 3.13732 0.00000 0.00009 -0.00000 0.00009 3.13741 D120 -0.00290 0.00000 0.00005 -0.00000 0.00005 -0.00286 D121 0.00167 0.00000 -0.00005 0.00001 -0.00004 0.00163 D122 -3.14129 0.00000 -0.00001 0.00001 0.00000 -3.14129 D123 -3.14115 -0.00000 -0.00003 0.00000 -0.00003 -3.14117 D124 -0.00092 0.00000 0.00001 0.00000 0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.006192 0.000006 NO RMS Displacement 0.000973 0.000004 NO Predicted change in Energy=-3.545311D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748559 -1.716505 2.573097 2 9 0 -3.569519 -1.114812 1.743933 3 9 0 -7.011593 -1.114274 -1.425431 4 8 0 -0.870974 0.270147 -1.266583 5 7 0 -2.118745 2.042733 0.710108 6 7 0 1.546748 -1.022796 0.238938 7 7 0 -1.810136 2.736186 -0.407772 8 7 0 -3.470743 3.765659 0.717567 9 7 0 8.643467 0.965575 -1.665316 10 6 0 -1.558345 -0.216510 -0.141812 11 6 0 -0.888773 -1.568358 0.264144 12 6 0 -1.428770 0.804617 1.013351 13 6 0 -3.036791 -0.462154 -0.473991 14 6 0 -0.805884 -2.526360 -0.927384 15 6 0 0.475486 -1.388126 0.875161 16 6 0 -3.968930 -0.895356 0.470203 17 6 0 -3.517590 -0.263024 -1.770528 18 6 0 2.648927 -0.972797 1.063347 19 6 0 -5.305087 -1.121455 0.182898 20 6 0 -4.850070 -0.476657 -2.110432 21 6 0 -3.110119 2.668365 1.364364 22 6 0 2.401613 -1.317337 2.369898 23 6 0 -5.723317 -0.902746 -1.121548 24 6 0 3.943638 -0.566047 0.497770 25 6 0 -2.651156 3.757351 -0.359390 26 6 0 5.124849 -0.599859 1.254831 27 6 0 4.008606 -0.130304 -0.834237 28 6 0 6.333557 -0.206815 0.704468 29 6 0 5.212501 0.264432 -1.396025 30 6 0 6.384854 0.229438 -0.628039 31 6 0 7.629767 0.635212 -1.200168 32 1 0 -1.532259 -2.011197 1.030552 33 1 0 -0.369324 1.027324 1.163979 34 1 0 -1.848180 0.412951 1.939930 35 1 0 -0.149578 -2.116967 -1.696640 36 1 0 -1.796410 -2.690794 -1.359201 37 1 0 -0.406747 -3.491429 -0.604432 38 1 0 -1.060945 1.226677 -1.329554 39 1 0 -2.811786 0.061828 -2.526590 40 1 0 -5.991245 -1.455918 0.951734 41 1 0 -5.210111 -0.318718 -3.120770 42 1 0 -3.525094 2.299173 2.291936 43 1 0 3.084677 -1.353696 3.206478 44 1 0 -2.664062 4.518297 -1.127677 45 1 0 5.107291 -0.942338 2.284189 46 1 0 3.096828 -0.105191 -1.420291 47 1 0 7.240845 -0.237908 1.298248 48 1 0 5.251670 0.601301 -2.426534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437944 0.000000 3 F 8.750478 4.678968 0.000000 4 O 4.616581 4.273577 6.296750 0.000000 5 N 5.081735 3.625415 6.202191 2.933650 0.000000 6 N 2.562545 5.333822 8.719156 3.127886 4.801595 7 N 5.937926 4.749258 6.551093 2.775055 1.351212 8 N 7.162376 4.988204 6.398734 4.786884 2.190074 9 N 9.353463 12.849436 15.794436 9.548151 11.073758 10 C 3.865556 2.899621 5.673762 1.405142 2.478709 11 C 2.834443 3.095460 6.367871 2.392393 3.840794 12 C 3.678264 2.966608 6.387308 2.407259 1.449467 13 C 5.018667 2.372540 4.138786 2.419758 2.918794 14 C 3.914783 4.094639 6.383797 2.817755 5.028081 15 C 1.750825 4.146267 7.837351 3.024879 4.304425 16 C 5.229833 1.352804 3.591539 3.737934 3.480389 17 C 6.259370 3.616583 3.612724 2.746417 3.664265 18 C 2.538473 6.257190 9.976957 4.400362 5.652336 19 C 6.535577 2.334325 2.344981 4.868153 4.521373 20 C 7.403872 4.111348 2.355411 4.135578 4.665073 21 C 5.964689 3.829823 6.108421 4.205603 1.342493 22 C 1.712663 6.007268 10.151562 5.143338 5.871850 23 C 7.496519 3.590933 1.340427 4.994192 5.002374 24 C 3.979832 7.635547 11.136262 5.195445 6.603280 25 C 7.079593 5.385659 6.624393 4.019035 2.089785 26 C 4.704959 8.723327 12.439520 6.562342 7.729792 27 C 4.975326 8.064997 11.079824 4.915036 6.682179 28 C 6.079732 9.998793 13.544482 7.484504 8.746537 29 C 6.293236 9.427912 12.301633 6.084855 7.832326 30 C 6.767702 10.320988 13.487260 7.283985 8.797152 31 C 8.192626 11.711289 14.747232 8.508835 10.033133 32 H 2.769191 2.337273 6.071196 3.304339 4.108650 33 H 3.280834 3.894398 7.443871 2.594726 2.073048 34 H 3.417388 2.309866 6.349717 3.355153 2.059577 35 H 4.381516 4.953569 6.940188 2.530548 5.193570 36 H 4.784253 3.906030 5.448664 3.103575 5.176120 37 H 3.818610 4.600679 7.067454 3.847519 5.940194 38 H 5.212227 4.606716 6.395268 0.977244 2.438259 39 H 6.468797 4.493997 4.498238 2.323309 3.857526 40 H 6.936979 2.570737 2.609357 5.841011 5.224481 41 H 8.359407 5.195252 2.598542 4.755301 5.459728 42 H 5.871016 3.457973 6.134013 4.881020 2.132078 43 H 2.447499 6.817216 11.110652 6.188078 6.696507 44 H 8.013393 6.387324 7.121484 4.613159 3.131012 45 H 4.436366 8.695323 12.675101 7.058169 7.975210 46 H 4.904880 7.447941 10.158664 3.988478 6.029459 47 H 6.779474 10.855024 14.536796 8.522797 9.651381 48 H 7.116639 9.907129 12.423084 6.240346 8.138751 6 7 8 9 10 6 N 0.000000 7 N 5.081029 0.000000 8 N 6.952237 2.254733 0.000000 9 N 7.612045 10.676811 12.659885 0.000000 10 C 3.230583 2.975323 4.500386 10.382454 0.000000 11 C 2.496004 4.453031 5.943391 10.050235 1.562248 12 C 3.576711 2.428166 3.609004 10.423585 1.547221 13 C 4.672410 3.426142 4.413902 11.827345 1.535085 14 C 3.025870 5.382649 7.028288 10.100910 2.553180 15 C 1.298402 4.886710 6.493001 8.871857 2.558004 16 C 5.521994 4.315012 4.694085 12.926563 2.578045 17 C 5.501156 3.710494 4.735303 12.223413 2.548239 18 C 1.377298 5.983644 7.747444 6.865668 4.441341 19 C 6.852774 5.238794 5.247339 14.224406 3.868131 20 C 6.836452 4.739474 5.281796 13.577691 3.844294 21 C 6.047947 2.198868 1.323802 12.256640 3.605423 22 C 2.314852 6.471888 7.940505 7.775305 4.816822 23 C 7.397241 5.391131 5.500039 14.497958 4.333336 24 C 2.453711 6.695571 8.589822 5.395665 5.550050 25 C 6.389851 1.323795 1.353376 11.707603 4.127124 26 C 3.743491 7.873213 9.655600 4.833065 6.838322 27 C 2.830016 6.500492 8.574805 4.834623 5.610510 28 C 4.878124 8.730296 10.578517 3.510849 7.937153 29 C 4.215188 7.510237 9.598156 3.512213 6.902805 30 C 5.072180 8.572641 10.556908 2.592137 7.970551 31 C 6.467081 9.703285 11.691823 1.163224 9.288000 32 H 3.329245 4.968263 6.101454 10.939574 2.143833 33 H 2.954662 2.732499 4.161317 9.446646 2.160089 34 H 4.059591 3.303116 3.920144 11.107558 2.194055 35 H 2.796639 5.288831 7.173829 9.317762 2.830875 36 H 4.063615 5.509766 6.985853 11.065883 2.767814 37 H 3.259073 6.386812 7.987558 10.143802 3.502183 38 H 3.784225 1.920829 4.055152 9.713729 1.934147 39 H 5.274597 3.555964 4.967609 11.523080 2.708460 40 H 7.583997 6.074839 5.802812 15.062781 4.731023 41 H 7.578820 5.315320 5.868592 13.988902 4.713814 42 H 6.401082 3.228077 2.152248 12.865154 4.014959 43 H 3.358722 7.331381 8.681936 7.746840 5.836257 44 H 7.092409 2.103181 2.149913 11.864699 4.961143 45 H 4.106945 8.284262 9.909703 5.634115 7.130428 46 H 2.449038 5.759940 7.917506 5.654359 4.828823 47 H 5.844735 9.678636 11.450059 3.492625 8.916275 48 H 4.844469 7.648676 9.796889 3.495202 7.229458 11 12 13 14 15 11 C 0.000000 12 C 2.546354 0.000000 13 C 2.526363 2.530341 0.000000 14 C 1.531136 3.905105 3.073021 0.000000 15 C 1.505665 2.907475 3.874755 2.487298 0.000000 16 C 3.159550 3.104405 1.395725 3.823386 4.489949 17 C 3.571339 3.640468 1.397078 3.631381 4.920384 18 C 3.675423 4.448518 5.911984 4.279286 2.220756 19 C 4.439612 4.407407 2.451805 4.842449 5.827981 20 C 4.745766 4.806764 2.442566 4.685758 6.173013 21 C 4.908633 2.534501 3.631125 6.127542 5.436083 22 C 3.914569 4.584185 6.196393 4.756243 2.439102 23 C 5.073066 5.090777 2.798370 5.182178 6.530513 24 C 4.940790 5.568421 7.048510 5.332152 3.584176 25 C 5.644286 3.478114 4.238640 6.573634 6.146214 26 C 6.171151 6.706773 8.343870 6.606593 4.730972 27 C 5.220992 5.818309 7.062402 5.378576 4.121540 28 C 7.362726 7.834037 9.447613 7.682113 5.978430 29 C 6.583375 7.085435 8.332400 6.650497 5.507136 30 C 7.545443 8.004856 9.448250 7.706539 6.308467 31 C 8.919947 9.326600 10.747418 9.012777 7.719107 32 H 1.094332 2.817768 2.631881 2.150936 2.107939 33 H 2.795907 1.093029 3.466536 4.146451 2.575174 34 H 2.766642 1.089888 2.829421 4.236440 3.126826 35 H 2.166116 4.185217 3.545318 1.090915 2.745191 36 H 2.172307 4.240526 2.699811 1.092999 3.442503 37 H 2.164481 4.702953 4.013808 1.093145 2.718715 38 H 3.222070 2.408866 2.736440 3.783132 3.749478 39 H 3.760809 3.872422 2.130340 3.644149 4.947771 40 H 5.149819 5.092150 3.427690 5.618264 6.467540 41 H 5.629672 5.714139 3.427731 5.392759 7.031154 42 H 5.100972 2.874552 3.938746 6.406550 5.622105 43 H 4.948910 5.462539 7.198130 5.796587 3.499157 44 H 6.491239 4.461094 5.036976 7.288356 6.982403 45 H 6.358087 6.883820 8.611864 6.912957 4.861862 46 H 4.567625 5.218372 6.216445 4.619111 3.713012 47 H 8.302419 8.736719 10.431726 8.656806 6.875470 48 H 7.046433 7.516810 8.581489 6.980235 6.137666 16 17 18 19 20 16 C 0.000000 17 C 2.371587 0.000000 18 C 6.644836 6.823529 0.000000 19 C 1.385273 2.783509 8.003976 0.000000 20 C 2.758875 1.391646 8.158062 2.425318 0.000000 21 C 3.773219 4.311220 6.820211 4.536130 4.999280 22 C 6.661136 7.300114 1.373662 8.013400 8.565455 23 C 2.368881 2.386557 8.652927 1.387201 1.386364 24 C 7.919465 7.804288 1.470238 9.270735 9.172786 25 C 4.906366 4.348038 7.244954 5.580338 5.082145 26 C 9.132348 9.162860 2.511163 10.497842 10.528020 27 C 8.119602 7.585372 2.481803 9.421349 8.956828 28 C 10.328127 10.157453 3.780479 11.686173 11.535597 29 C 9.440688 8.754025 3.761803 10.725360 10.115084 30 C 10.472446 9.980290 4.273559 11.795645 11.354276 31 C 11.817890 11.198022 5.702452 13.126659 12.562291 32 H 2.737966 3.852752 4.308325 3.967920 4.819592 33 H 4.139467 4.493096 3.622216 5.471885 5.749853 34 H 2.892982 4.124484 4.786718 4.170344 5.119393 35 H 4.557959 3.845266 4.093688 5.577005 4.995645 36 H 3.360083 3.004283 5.346145 4.141462 3.845984 37 H 4.536913 4.632464 4.296758 5.498218 5.576738 38 H 4.024739 2.906677 4.932222 5.080745 4.227125 39 H 3.352007 1.084121 6.616455 3.867562 2.148897 40 H 2.153105 3.866869 8.654388 1.083415 3.411465 41 H 3.842932 2.165845 8.927437 3.401122 1.084139 42 H 3.704149 4.802970 7.094628 4.395124 5.370441 43 H 7.579621 8.339669 2.219903 8.920993 9.591608 44 H 5.793404 4.899265 7.948620 6.363915 5.540217 45 H 9.255838 9.554620 2.744984 10.623800 10.893970 46 H 7.356851 6.625564 2.668673 8.613662 7.985454 47 H 11.259527 11.187579 4.656281 12.626364 12.564486 48 H 9.780109 8.836137 4.629399 11.010093 10.164008 21 22 23 24 25 21 C 0.000000 22 C 6.875762 0.000000 23 C 5.075568 8.853055 0.000000 24 C 7.808194 2.539122 9.807425 0.000000 25 C 2.089944 7.663677 5.633433 7.932074 0.000000 26 C 8.860473 3.028888 11.109529 1.403405 9.058546 27 C 7.958808 3.775970 9.766757 1.402973 7.726044 28 C 9.893692 4.412153 12.214208 2.425590 9.877828 29 C 9.092010 4.958353 11.001353 2.426143 8.666730 30 C 10.003627 5.219803 12.170998 2.803529 9.704010 31 C 11.227452 6.625058 13.441590 4.232441 10.777385 32 H 4.949684 4.213151 4.839955 5.688389 6.038213 33 H 3.200800 3.824888 6.133029 4.645892 3.870459 34 H 2.647764 4.608635 5.110812 6.048423 4.137227 35 H 6.405775 4.866695 5.733379 4.896448 6.523323 36 H 6.153391 5.780655 4.321365 6.396174 6.580941 37 H 7.009097 4.632516 5.935875 5.357103 7.592248 38 H 3.678963 5.669856 5.129856 5.621283 3.142340 39 H 4.692820 7.284039 3.373657 7.428104 4.287126 40 H 5.047856 8.512959 2.162471 9.984981 6.328776 41 H 5.783516 9.438381 2.145078 9.846123 5.548677 42 H 1.081155 6.943420 5.170720 8.198199 3.149536 43 H 7.612218 1.080631 9.824252 2.948780 8.469829 44 H 3.135520 8.482259 6.224691 8.494370 1.081421 45 H 9.022698 2.732885 11.353532 2.164943 9.448232 46 H 7.346639 4.039573 8.861168 2.146726 7.006002 47 H 10.751430 5.072648 13.204807 3.408814 10.796367 48 H 9.410801 5.899979 11.154169 3.409575 8.757191 26 27 28 29 30 26 C 0.000000 27 C 2.414682 0.000000 28 C 1.385048 2.789062 0.000000 29 C 2.789574 1.385925 2.427121 0.000000 30 C 2.412581 2.412154 1.403041 1.401941 0.000000 31 C 3.718472 3.719237 2.452918 2.453367 1.428913 32 H 6.808764 6.141367 8.076707 7.520543 8.393572 33 H 5.730787 4.949671 6.831023 6.188086 7.033269 34 H 7.079427 6.503312 8.297669 7.810498 8.626181 35 H 6.231563 4.688397 7.172520 5.874804 7.024694 36 H 7.688238 6.366310 8.747871 7.606547 8.717536 37 H 6.512802 5.553855 7.611413 6.805076 7.744110 38 H 6.948334 5.271346 7.801975 6.347162 7.544968 39 H 8.816301 7.029845 9.703052 8.106073 9.392059 40 H 11.153128 10.244216 12.390405 11.575643 12.589834 41 H 11.226591 9.499920 12.161466 10.580438 11.872548 42 H 9.181584 8.510695 10.295291 9.699835 10.536466 43 H 2.922241 4.321771 4.258005 5.322500 5.301037 44 H 9.619720 8.137573 10.326693 8.955871 10.026307 45 H 1.084978 3.404569 2.130784 3.874447 3.389144 46 H 3.393206 1.084172 3.873157 2.147856 3.398640 47 H 2.147168 3.873814 1.084763 3.409638 2.159100 48 H 3.874445 2.148457 3.409796 1.084880 2.158002 31 32 33 34 35 31 C 0.000000 32 H 9.793993 0.000000 33 H 8.350353 3.256199 0.000000 34 H 9.987046 2.608308 1.779485 0.000000 35 H 8.266751 3.059505 4.256524 4.744511 0.000000 36 H 9.997020 2.498509 4.714596 4.529921 1.776288 37 H 9.053707 2.476093 4.852608 4.878083 1.774317 38 H 8.711776 4.034361 2.595340 3.459973 3.485011 39 H 10.541071 4.311367 4.529692 4.582753 3.538830 40 H 13.947597 4.494118 6.149596 4.651257 6.447941 41 H 13.017725 5.798669 6.603342 6.119527 5.556154 42 H 11.806543 4.913427 3.584517 2.548289 6.841428 43 H 6.635670 5.146170 4.665960 5.390572 5.923137 44 H 11.002114 6.969449 4.764914 5.189387 7.118502 45 H 4.581734 6.840884 5.926867 7.094639 6.697867 46 H 4.598280 5.573862 4.469368 6.001055 3.829199 47 H 2.675010 8.954528 7.715796 9.134864 8.192592 48 H 2.675905 8.049739 6.683477 8.337227 6.090583 36 37 38 39 40 36 H 0.000000 37 H 1.772528 0.000000 38 H 3.986022 4.818122 0.000000 39 H 3.157644 4.701547 2.419755 0.000000 40 H 4.945906 6.144231 6.058749 4.950884 0.000000 41 H 4.514779 6.282545 4.776221 2.499966 4.299847 42 H 6.420196 7.186383 4.509707 5.360291 4.688150 43 H 6.816030 5.593118 6.664840 8.345062 9.352362 44 H 7.264806 8.338163 3.666810 4.673210 7.147401 45 H 7.999530 6.726560 7.470669 9.320071 11.190027 46 H 5.534695 4.940371 4.366828 6.013610 9.489154 47 H 9.733995 8.525916 8.830066 10.759861 13.292547 48 H 7.851912 7.217214 6.437668 8.082101 11.918388 41 42 43 44 45 41 H 0.000000 42 H 6.244200 0.000000 43 H 10.483738 7.607162 0.000000 44 H 5.818204 4.166490 9.290490 0.000000 45 H 11.664102 9.220928 2.260708 10.092239 0.000000 46 H 8.481890 7.963130 4.792275 7.392571 4.297202 47 H 13.212137 11.105387 4.707447 11.252279 2.453641 48 H 10.525078 10.108329 6.344186 8.926852 4.959292 46 47 48 46 H 0.000000 47 H 4.957917 0.000000 48 H 2.480927 4.305240 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739500 0.0625222 0.0595471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3507731573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000021 -0.000079 0.000004 Rot= 1.000000 -0.000035 -0.000004 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3399 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2767 1513. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610618 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 -0.000019846 -0.000000604 -0.000038726 2 9 -0.000000398 0.000001069 -0.000003515 3 9 -0.000007524 -0.000000072 0.000001451 4 8 0.000011576 0.000004864 -0.000009604 5 7 0.000002416 0.000005626 0.000041243 6 7 0.000015428 0.000000502 0.000010750 7 7 0.000004976 0.000004090 -0.000014227 8 7 0.000019291 -0.000022180 -0.000015497 9 7 -0.000021088 0.000002201 0.000009075 10 6 -0.000004497 -0.000023938 0.000029353 11 6 -0.000002427 0.000010863 -0.000010946 12 6 -0.000007371 -0.000000399 -0.000017554 13 6 -0.000006486 0.000009924 -0.000049007 14 6 -0.000000860 -0.000009854 -0.000012558 15 6 0.000004833 -0.000005277 0.000040239 16 6 -0.000010064 -0.000009666 0.000032742 17 6 0.000011673 0.000005485 0.000015523 18 6 -0.000026357 0.000000475 -0.000014386 19 6 0.000003709 0.000001624 0.000001266 20 6 -0.000024168 -0.000005850 0.000007998 21 6 -0.000002167 -0.000017117 -0.000004953 22 6 0.000018550 -0.000003034 0.000012249 23 6 0.000021623 0.000009330 -0.000015532 24 6 0.000012152 -0.000001261 -0.000000914 25 6 -0.000017120 0.000020455 0.000015689 26 6 0.000012189 0.000007794 -0.000012284 27 6 -0.000005061 0.000000760 -0.000012781 28 6 -0.000026792 -0.000007927 0.000005914 29 6 0.000004139 -0.000003578 0.000020293 30 6 -0.000000017 0.000009804 -0.000010679 31 6 0.000026821 -0.000002974 -0.000014529 32 1 0.000008253 -0.000005338 0.000003311 33 1 0.000000578 -0.000000972 -0.000004439 34 1 -0.000001856 -0.000003064 0.000006504 35 1 -0.000001411 0.000005014 0.000002184 36 1 -0.000001051 0.000003074 -0.000002247 37 1 -0.000002212 0.000000477 -0.000003889 38 1 -0.000000116 0.000010075 -0.000000169 39 1 0.000004529 0.000001572 0.000003157 40 1 0.000000759 -0.000002296 0.000000569 41 1 -0.000000374 0.000003253 0.000000981 42 1 -0.000001770 0.000007533 0.000009849 43 1 0.000004386 -0.000003791 -0.000004717 44 1 -0.000000346 0.000002399 0.000003489 45 1 -0.000000073 -0.000003758 0.000004623 46 1 0.000000325 0.000001173 0.000000088 47 1 0.000004808 -0.000000580 0.000000284 48 1 -0.000001568 0.000004093 -0.000005670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049007 RMS 0.000012480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031372 RMS 0.000005951 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= -3.55D-08 DEPred=-3.55D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.19D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00087 0.00303 0.00356 0.00420 0.00736 Eigenvalues --- 0.00774 0.00986 0.01278 0.01494 0.01670 Eigenvalues --- 0.01737 0.01790 0.01902 0.01989 0.02048 Eigenvalues --- 0.02063 0.02125 0.02132 0.02158 0.02165 Eigenvalues --- 0.02171 0.02172 0.02185 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02267 0.02277 Eigenvalues --- 0.02411 0.02501 0.02551 0.02889 0.03195 Eigenvalues --- 0.03857 0.04845 0.04969 0.05348 0.05598 Eigenvalues --- 0.05680 0.05729 0.05766 0.05851 0.06592 Eigenvalues --- 0.06750 0.08128 0.08418 0.09356 0.12826 Eigenvalues --- 0.14608 0.15929 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16064 0.16091 0.16180 0.16429 0.17095 Eigenvalues --- 0.17762 0.18858 0.19818 0.21984 0.22331 Eigenvalues --- 0.22663 0.23356 0.23583 0.23838 0.24163 Eigenvalues --- 0.24349 0.24686 0.24831 0.24993 0.25004 Eigenvalues --- 0.25139 0.25392 0.25699 0.25813 0.26380 Eigenvalues --- 0.27012 0.27672 0.28968 0.29403 0.30997 Eigenvalues --- 0.31583 0.33054 0.33757 0.33860 0.34436 Eigenvalues --- 0.34472 0.34490 0.34586 0.34790 0.35109 Eigenvalues --- 0.35387 0.35400 0.35465 0.35495 0.35517 Eigenvalues --- 0.35560 0.35610 0.35871 0.35944 0.36173 Eigenvalues --- 0.36439 0.41144 0.41340 0.41579 0.42359 Eigenvalues --- 0.42885 0.43284 0.45078 0.45570 0.46270 Eigenvalues --- 0.46629 0.46915 0.47456 0.47504 0.47533 Eigenvalues --- 0.48129 0.48335 0.49365 0.50969 0.52584 Eigenvalues --- 0.53031 0.55191 0.56485 0.59812 0.61152 Eigenvalues --- 0.63376 0.65122 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.00346968D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.69292 -0.57646 -0.11646 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082898 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30858 -0.00003 0.00005 -0.00007 -0.00002 3.30856 R2 3.23646 0.00002 -0.00002 0.00003 0.00000 3.23647 R3 2.55643 -0.00000 0.00001 -0.00001 0.00000 2.55643 R4 2.53304 0.00001 0.00001 0.00001 0.00002 2.53306 R5 2.65533 0.00002 -0.00003 0.00003 0.00001 2.65534 R6 1.84672 0.00001 -0.00001 0.00001 0.00000 1.84672 R7 2.55342 0.00002 -0.00001 0.00003 0.00002 2.55344 R8 2.73909 -0.00000 0.00001 -0.00001 -0.00000 2.73909 R9 2.53694 -0.00001 -0.00001 -0.00001 -0.00002 2.53693 R10 2.45362 0.00000 -0.00002 0.00001 -0.00001 2.45361 R11 2.60272 -0.00002 0.00003 -0.00003 -0.00000 2.60271 R12 2.50161 0.00001 -0.00001 0.00001 0.00000 2.50161 R13 2.50162 -0.00000 0.00000 -0.00000 0.00000 2.50163 R14 2.55751 -0.00002 0.00002 -0.00003 -0.00001 2.55750 R15 2.19817 -0.00002 -0.00000 -0.00001 -0.00001 2.19817 R16 2.95222 0.00000 -0.00001 -0.00001 -0.00002 2.95220 R17 2.92382 -0.00000 -0.00000 -0.00002 -0.00003 2.92380 R18 2.90089 0.00001 -0.00000 -0.00000 -0.00000 2.90089 R19 2.89343 0.00001 -0.00000 0.00001 0.00001 2.89344 R20 2.84530 0.00001 -0.00001 0.00001 -0.00000 2.84529 R21 2.06799 0.00000 0.00000 0.00000 0.00001 2.06799 R22 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05959 0.00001 0.00000 0.00001 0.00001 2.05960 R24 2.63754 0.00002 -0.00003 0.00003 0.00000 2.63754 R25 2.64010 -0.00002 0.00002 -0.00003 -0.00001 2.64008 R26 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R27 2.06547 0.00000 0.00001 -0.00000 0.00001 2.06547 R28 2.06575 -0.00000 0.00001 -0.00000 0.00000 2.06575 R29 2.61779 -0.00001 0.00002 -0.00001 0.00001 2.61780 R30 2.62983 0.00001 -0.00001 0.00002 0.00000 2.62983 R31 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R32 2.59584 0.00000 -0.00001 0.00001 0.00001 2.59585 R33 2.77835 0.00001 -0.00001 0.00001 0.00000 2.77835 R34 2.62143 0.00001 -0.00003 0.00001 -0.00001 2.62142 R35 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61985 -0.00001 0.00002 -0.00002 -0.00000 2.61984 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00001 2.04309 R39 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65205 -0.00000 0.00000 0.00000 0.00000 2.65205 R41 2.65124 0.00000 -0.00001 -0.00000 -0.00001 2.65123 R42 2.04359 0.00000 -0.00000 0.00000 0.00000 2.04359 R43 2.61736 -0.00002 0.00000 -0.00002 -0.00001 2.61735 R44 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.65136 0.00001 -0.00001 0.00001 -0.00001 2.65136 R48 2.04991 0.00000 -0.00000 0.00001 0.00000 2.04991 R49 2.64928 -0.00001 -0.00000 -0.00001 -0.00001 2.64927 R50 2.05013 0.00001 -0.00000 0.00001 0.00000 2.05013 R51 2.70025 0.00001 0.00001 0.00000 0.00002 2.70027 A1 1.56256 0.00000 -0.00001 0.00001 0.00000 1.56256 A2 1.87076 0.00000 0.00007 0.00000 0.00007 1.87083 A3 2.09756 -0.00000 -0.00003 -0.00002 -0.00005 2.09751 A4 1.90994 -0.00000 0.00001 -0.00001 -0.00000 1.90994 A5 2.27527 0.00001 0.00003 0.00002 0.00004 2.27532 A6 1.95753 0.00000 0.00002 -0.00001 0.00001 1.95754 A7 1.79317 -0.00000 0.00000 0.00001 0.00001 1.79318 A8 1.79132 0.00002 -0.00000 0.00003 0.00003 1.79134 A9 1.87343 -0.00000 0.00002 0.00001 0.00003 1.87346 A10 1.90508 -0.00000 0.00005 -0.00005 -0.00000 1.90507 A11 1.93194 0.00000 -0.00001 -0.00002 -0.00003 1.93190 A12 1.91898 0.00001 -0.00003 0.00006 0.00003 1.91901 A13 1.90767 0.00000 -0.00001 0.00003 0.00002 1.90769 A14 1.92605 -0.00001 -0.00002 -0.00002 -0.00004 1.92600 A15 1.94164 -0.00001 0.00000 -0.00003 -0.00003 1.94161 A16 1.97166 0.00000 0.00002 0.00002 0.00004 1.97170 A17 1.85473 0.00001 0.00000 0.00003 0.00004 1.85477 A18 1.91946 0.00001 0.00000 0.00002 0.00002 1.91949 A19 1.90038 0.00000 -0.00002 -0.00000 -0.00002 1.90035 A20 1.87237 -0.00001 -0.00001 -0.00004 -0.00005 1.87232 A21 1.94731 -0.00000 0.00002 -0.00005 -0.00002 1.94728 A22 1.89250 0.00000 -0.00003 -0.00000 -0.00003 1.89247 A23 1.87721 -0.00000 0.00002 0.00002 0.00004 1.87725 A24 1.89498 -0.00000 0.00003 -0.00002 0.00001 1.89499 A25 1.94479 0.00000 -0.00003 0.00003 -0.00000 1.94479 A26 1.90610 0.00000 -0.00001 0.00002 0.00001 1.90611 A27 2.14897 -0.00002 0.00003 -0.00004 -0.00001 2.14895 A28 2.10535 0.00001 -0.00002 0.00001 -0.00000 2.10535 A29 2.02885 0.00001 -0.00001 0.00003 0.00001 2.02887 A30 1.92465 -0.00001 0.00001 -0.00002 -0.00002 1.92463 A31 1.93106 -0.00000 0.00002 -0.00002 -0.00000 1.93105 A32 1.92009 0.00000 0.00001 0.00001 0.00002 1.92011 A33 1.89978 0.00000 -0.00001 0.00000 -0.00001 1.89977 A34 1.89649 0.00000 -0.00002 0.00002 0.00000 1.89649 A35 1.89104 0.00000 -0.00001 0.00001 0.00000 1.89104 A36 1.98154 0.00000 -0.00001 0.00001 0.00000 1.98154 A37 2.10880 -0.00000 -0.00004 -0.00001 -0.00005 2.10875 A38 2.19248 -0.00000 0.00005 -0.00001 0.00004 2.19253 A39 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A40 2.04157 0.00001 -0.00002 0.00002 -0.00000 2.04157 A41 2.15859 -0.00001 0.00002 -0.00003 -0.00001 2.15858 A42 2.13448 -0.00000 0.00000 -0.00001 -0.00001 2.13447 A43 2.05541 -0.00000 0.00000 -0.00002 -0.00001 2.05540 A44 2.09327 0.00001 -0.00000 0.00002 0.00002 2.09329 A45 2.00000 0.00000 -0.00003 0.00001 -0.00002 1.99998 A46 2.07658 -0.00000 -0.00001 -0.00001 -0.00002 2.07656 A47 2.20660 0.00000 0.00004 -0.00000 0.00004 2.20664 A48 2.04890 0.00000 -0.00001 0.00000 -0.00001 2.04889 A49 2.11073 -0.00000 -0.00002 -0.00000 -0.00003 2.11071 A50 2.12355 0.00000 0.00003 0.00000 0.00003 2.12358 A51 2.06697 -0.00000 0.00001 -0.00001 -0.00000 2.06697 A52 2.12144 0.00000 -0.00000 0.00000 -0.00000 2.12144 A53 2.09477 0.00000 -0.00000 0.00001 0.00001 2.09478 A54 1.92766 -0.00001 -0.00000 -0.00001 -0.00001 1.92765 A55 2.14411 0.00001 -0.00001 0.00004 0.00003 2.14414 A56 2.21139 -0.00001 0.00002 -0.00004 -0.00002 2.21138 A57 1.92312 -0.00001 0.00003 -0.00003 0.00000 1.92312 A58 2.10645 0.00001 -0.00004 0.00003 -0.00001 2.10644 A59 2.25360 0.00000 0.00001 0.00000 0.00001 2.25361 A60 2.06925 -0.00001 0.00002 -0.00002 -0.00000 2.06924 A61 2.08538 0.00000 -0.00001 0.00000 -0.00001 2.08537 A62 2.12856 0.00001 -0.00001 0.00002 0.00001 2.12858 A63 2.12587 -0.00000 0.00003 0.00000 0.00003 2.12590 A64 2.08510 0.00000 -0.00000 -0.00000 -0.00001 2.08509 A65 2.07221 0.00000 -0.00002 0.00000 -0.00002 2.07219 A66 2.00265 -0.00001 -0.00001 -0.00002 -0.00002 2.00263 A67 2.12282 0.00000 0.00002 0.00001 0.00003 2.12284 A68 2.15771 0.00001 -0.00001 0.00001 -0.00000 2.15770 A69 2.10985 0.00000 0.00001 0.00000 0.00001 2.10986 A70 2.10108 -0.00000 0.00003 -0.00000 0.00003 2.10111 A71 2.07224 0.00000 -0.00004 0.00000 -0.00004 2.07220 A72 2.11010 -0.00001 0.00002 -0.00001 0.00001 2.11010 A73 2.07312 0.00000 -0.00001 0.00001 0.00000 2.07312 A74 2.09997 0.00000 -0.00002 0.00001 -0.00001 2.09996 A75 2.09154 0.00001 0.00001 0.00001 0.00002 2.09156 A76 2.09933 -0.00000 -0.00002 0.00000 -0.00001 2.09931 A77 2.09231 -0.00000 0.00000 -0.00001 -0.00001 2.09231 A78 2.09121 0.00001 -0.00000 0.00002 0.00002 2.09123 A79 2.09999 -0.00000 0.00000 -0.00002 -0.00001 2.09998 A80 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09145 -0.00001 -0.00001 -0.00002 -0.00003 2.09143 A82 2.09488 0.00000 0.00001 0.00001 0.00002 2.09490 A83 2.09685 0.00000 0.00000 0.00000 0.00001 2.09686 A84 3.14105 0.00000 -0.00002 0.00002 -0.00001 3.14104 A85 3.14141 -0.00001 0.00016 -0.00023 -0.00007 3.14133 D1 0.00662 0.00000 -0.00006 0.00009 0.00003 0.00664 D2 3.12082 0.00000 -0.00003 0.00002 -0.00001 3.12081 D3 -0.00429 -0.00000 0.00008 -0.00005 0.00002 -0.00427 D4 3.13303 0.00000 0.00017 -0.00001 0.00016 3.13319 D5 -2.79913 -0.00000 0.00045 -0.00001 0.00045 -2.79869 D6 -0.71989 0.00001 0.00046 0.00004 0.00050 -0.71939 D7 1.40336 -0.00000 0.00046 -0.00004 0.00042 1.40378 D8 3.11307 -0.00000 0.00005 -0.00020 -0.00014 3.11293 D9 -0.00075 0.00000 -0.00003 0.00005 0.00002 -0.00072 D10 -0.98462 0.00000 -0.00023 0.00004 -0.00019 -0.98481 D11 1.10150 0.00000 -0.00020 -0.00001 -0.00021 1.10129 D12 -3.12245 0.00000 -0.00022 0.00002 -0.00020 -3.12265 D13 2.12260 -0.00000 -0.00013 -0.00027 -0.00039 2.12220 D14 -2.07447 -0.00001 -0.00009 -0.00032 -0.00041 -2.07488 D15 -0.01524 -0.00000 -0.00011 -0.00029 -0.00040 -0.01564 D16 -0.00431 0.00000 -0.00004 0.00007 0.00003 -0.00428 D17 -3.13923 0.00000 -0.00001 0.00001 -0.00000 -3.13923 D18 -3.11439 0.00001 -0.00014 0.00036 0.00022 -3.11417 D19 0.03387 0.00001 -0.00011 0.00030 0.00019 0.03406 D20 -0.00695 -0.00000 0.00002 -0.00009 -0.00007 -0.00701 D21 -3.11960 -0.00000 -0.00000 -0.00002 -0.00003 -3.11963 D22 0.00359 0.00000 0.00004 0.00005 0.00009 0.00367 D23 -3.13414 0.00000 -0.00007 0.00004 -0.00004 -3.13417 D24 0.00563 -0.00000 0.00010 -0.00017 -0.00007 0.00557 D25 -3.14078 0.00000 -0.00002 0.00002 0.00000 -3.14078 D26 0.00719 -0.00000 0.00010 -0.00016 -0.00006 0.00712 D27 -3.14139 -0.00000 0.00007 -0.00010 -0.00003 -3.14142 D28 -0.00813 0.00000 -0.00013 0.00021 0.00008 -0.00805 D29 3.13839 0.00000 -0.00000 0.00002 0.00001 3.13840 D30 -0.91754 -0.00000 0.00006 0.00010 0.00015 -0.91739 D31 1.25117 0.00000 0.00008 0.00011 0.00019 1.25136 D32 -2.98353 -0.00000 0.00008 0.00010 0.00017 -2.98336 D33 -2.98783 -0.00000 -0.00000 0.00012 0.00012 -2.98771 D34 -0.81912 0.00000 0.00002 0.00014 0.00016 -0.81897 D35 1.22936 -0.00000 0.00002 0.00012 0.00014 1.22951 D36 1.17866 0.00000 0.00005 0.00009 0.00014 1.17880 D37 -2.93582 0.00001 0.00007 0.00011 0.00018 -2.93564 D38 -0.88733 0.00000 0.00007 0.00009 0.00016 -0.88717 D39 1.15967 0.00000 -0.00024 0.00013 -0.00011 1.15956 D40 -0.92499 0.00000 -0.00024 0.00018 -0.00006 -0.92505 D41 -3.02493 -0.00000 -0.00022 0.00015 -0.00008 -3.02501 D42 -3.07280 0.00000 -0.00020 0.00015 -0.00005 -3.07285 D43 1.12573 0.00000 -0.00020 0.00019 -0.00001 1.12572 D44 -0.97422 -0.00000 -0.00018 0.00016 -0.00003 -0.97424 D45 -0.96714 0.00000 -0.00025 0.00021 -0.00003 -0.96718 D46 -3.05180 0.00000 -0.00025 0.00026 0.00001 -3.05179 D47 1.13144 0.00000 -0.00023 0.00022 -0.00001 1.13143 D48 -3.09542 0.00000 -0.00021 0.00017 -0.00004 -3.09546 D49 0.05228 0.00000 -0.00023 0.00012 -0.00011 0.05217 D50 1.12785 0.00001 -0.00022 0.00015 -0.00007 1.12778 D51 -2.00763 0.00000 -0.00024 0.00010 -0.00014 -2.00777 D52 -0.98456 -0.00000 -0.00017 0.00007 -0.00010 -0.98465 D53 2.16314 -0.00001 -0.00018 0.00002 -0.00016 2.16298 D54 1.12661 -0.00000 -0.00014 0.00012 -0.00003 1.12658 D55 -0.97611 0.00000 -0.00015 0.00014 -0.00001 -0.97612 D56 -3.06499 0.00000 -0.00015 0.00013 -0.00002 -3.06501 D57 -1.07132 -0.00000 -0.00017 0.00010 -0.00007 -1.07139 D58 3.10914 -0.00000 -0.00017 0.00012 -0.00006 3.10909 D59 1.02027 -0.00000 -0.00018 0.00011 -0.00007 1.02020 D60 -3.11827 0.00000 -0.00015 0.00014 -0.00001 -3.11828 D61 1.06219 0.00000 -0.00015 0.00016 0.00001 1.06220 D62 -1.02668 0.00000 -0.00016 0.00015 -0.00001 -1.02669 D63 1.93440 0.00000 0.00026 0.00011 0.00037 1.93478 D64 -1.23809 0.00000 0.00029 0.00003 0.00033 -1.23776 D65 -2.16799 -0.00000 0.00028 0.00010 0.00038 -2.16761 D66 0.94271 -0.00000 0.00031 0.00002 0.00034 0.94305 D67 -0.10368 -0.00000 0.00026 0.00008 0.00034 -0.10334 D68 3.00702 -0.00000 0.00029 0.00001 0.00029 3.00731 D69 -0.00013 0.00000 0.00001 -0.00004 -0.00003 -0.00017 D70 -3.14078 -0.00000 -0.00001 -0.00003 -0.00004 -3.14082 D71 3.13560 0.00000 0.00002 0.00001 0.00003 3.13563 D72 -0.00505 0.00000 0.00001 0.00002 0.00003 -0.00502 D73 3.14017 0.00000 0.00000 0.00003 0.00004 3.14021 D74 0.00709 0.00000 -0.00001 0.00005 0.00004 0.00713 D75 0.00429 -0.00000 -0.00001 -0.00001 -0.00003 0.00426 D76 -3.12880 -0.00000 -0.00002 0.00000 -0.00002 -3.12882 D77 -3.13850 -0.00000 -0.00001 -0.00001 -0.00002 -3.13852 D78 0.00316 -0.00000 -0.00001 -0.00001 -0.00002 0.00314 D79 0.00217 -0.00000 0.00000 -0.00002 -0.00002 0.00215 D80 -3.13936 -0.00000 0.00001 -0.00002 -0.00001 -3.13937 D81 -0.00077 0.00000 0.00001 0.00000 0.00001 -0.00076 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13214 -0.00000 0.00002 -0.00002 0.00000 3.13214 D84 -0.00821 -0.00000 0.00001 -0.00002 -0.00000 -0.00821 D85 0.00146 -0.00000 -0.00008 0.00002 -0.00007 0.00139 D86 -3.13540 -0.00000 -0.00019 -0.00003 -0.00022 -3.13562 D87 3.13884 0.00000 0.00004 0.00003 0.00007 3.13891 D88 0.00198 -0.00000 -0.00007 -0.00002 -0.00009 0.00190 D89 -3.04856 -0.00000 -0.00141 -0.00010 -0.00152 -3.05008 D90 0.09357 -0.00000 -0.00140 -0.00011 -0.00151 0.09207 D91 0.09741 -0.00000 -0.00154 -0.00012 -0.00166 0.09575 D92 -3.04364 -0.00000 -0.00153 -0.00012 -0.00165 -3.04529 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 0.00173 -0.00000 -0.00001 0.00001 -0.00000 0.00172 D95 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 D96 -3.13993 -0.00000 -0.00001 0.00001 -0.00000 -3.13994 D97 3.14089 -0.00000 -0.00001 0.00000 -0.00000 3.14089 D98 -0.00239 -0.00000 0.00000 0.00000 0.00001 -0.00239 D99 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13798 0.00000 0.00001 0.00000 0.00001 3.13799 D101 -3.13669 0.00000 -0.00008 0.00000 -0.00008 -3.13677 D102 0.01206 -0.00000 -0.00019 0.00000 -0.00018 0.01187 D103 0.00437 -0.00000 -0.00009 0.00000 -0.00009 0.00428 D104 -3.13007 -0.00000 -0.00020 0.00000 -0.00019 -3.13027 D105 3.13758 -0.00000 0.00006 -0.00000 0.00006 3.13763 D106 -0.00203 -0.00000 0.00006 -0.00001 0.00005 -0.00198 D107 -0.00349 0.00000 0.00007 -0.00001 0.00007 -0.00342 D108 3.14009 0.00000 0.00007 -0.00001 0.00006 3.14015 D109 -0.00227 0.00000 0.00005 -0.00000 0.00005 -0.00222 D110 -3.14043 -0.00000 -0.00001 -0.00000 -0.00001 -3.14044 D111 3.13229 0.00000 0.00015 -0.00000 0.00015 3.13244 D112 -0.00588 0.00000 0.00010 -0.00000 0.00009 -0.00578 D113 0.00053 0.00000 -0.00001 0.00000 -0.00001 0.00052 D114 -3.13984 -0.00000 -0.00002 -0.00000 -0.00002 -3.13987 D115 3.14011 0.00000 -0.00001 0.00001 -0.00000 3.14010 D116 -0.00027 -0.00000 -0.00002 0.00000 -0.00002 -0.00028 D117 -0.00077 0.00000 0.00001 -0.00000 0.00001 -0.00076 D118 -3.14103 0.00000 -0.00002 0.00000 -0.00001 -3.14105 D119 3.13741 0.00000 0.00007 0.00000 0.00007 3.13748 D120 -0.00286 0.00000 0.00004 0.00000 0.00005 -0.00281 D121 0.00163 -0.00000 -0.00003 -0.00000 -0.00003 0.00160 D122 -3.14129 -0.00000 -0.00000 -0.00000 -0.00001 -3.14130 D123 -3.14117 -0.00000 -0.00002 0.00000 -0.00002 -3.14119 D124 -0.00091 -0.00000 0.00001 0.00000 0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.005190 0.000006 NO RMS Displacement 0.000829 0.000004 NO Predicted change in Energy=-2.488277D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748561 -1.717714 2.572641 2 9 0 -3.569243 -1.115030 1.744020 3 9 0 -7.011880 -1.113599 -1.424743 4 8 0 -0.871106 0.270056 -1.266803 5 7 0 -2.118405 2.042622 0.710058 6 7 0 1.546711 -1.022839 0.238834 7 7 0 -1.809619 2.736130 -0.407752 8 7 0 -3.470503 3.765451 0.717275 9 7 0 8.643317 0.966319 -1.664949 10 6 0 -1.558314 -0.216633 -0.141941 11 6 0 -0.888800 -1.568552 0.263833 12 6 0 -1.428526 0.804436 1.013232 13 6 0 -3.036835 -0.462101 -0.473911 14 6 0 -0.806012 -2.526393 -0.927837 15 6 0 0.475470 -1.388512 0.874881 16 6 0 -3.968850 -0.895339 0.470390 17 6 0 -3.517839 -0.262684 -1.770321 18 6 0 2.648885 -0.973123 1.063264 19 6 0 -5.305089 -1.121243 0.183282 20 6 0 -4.850407 -0.476111 -2.110019 21 6 0 -3.109930 2.668178 1.364139 22 6 0 2.401594 -1.318352 2.369640 23 6 0 -5.723517 -0.902269 -1.121047 24 6 0 3.943568 -0.566083 0.497828 25 6 0 -2.650679 3.757268 -0.359495 26 6 0 5.124515 -0.598424 1.255367 27 6 0 4.008786 -0.131539 -0.834554 28 6 0 6.333193 -0.205214 0.705073 29 6 0 5.212664 0.263370 -1.396266 30 6 0 6.384757 0.229784 -0.627831 31 6 0 7.629650 0.635743 -1.199891 32 1 0 -1.532272 -2.011493 1.030198 33 1 0 -0.369049 1.027070 1.163750 34 1 0 -1.847872 0.412771 1.939847 35 1 0 -0.149734 -2.116900 -1.697065 36 1 0 -1.796570 -2.690718 -1.359631 37 1 0 -0.406894 -3.491531 -0.605064 38 1 0 -1.060649 1.226690 -1.329489 39 1 0 -2.812121 0.062221 -2.526442 40 1 0 -5.991128 -1.455755 0.952202 41 1 0 -5.210613 -0.317955 -3.120263 42 1 0 -3.525083 2.298962 2.291625 43 1 0 3.084681 -1.355237 3.206175 44 1 0 -2.663491 4.518248 -1.127753 45 1 0 5.106788 -0.939778 2.285101 46 1 0 3.097215 -0.107499 -1.420976 47 1 0 7.240265 -0.235162 1.299245 48 1 0 5.252008 0.599282 -2.427082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437710 0.000000 3 F 8.750342 4.678976 0.000000 4 O 4.616913 4.273578 6.296710 0.000000 5 N 5.082208 3.625572 6.202032 2.933552 0.000000 6 N 2.562528 5.333579 8.719244 3.127996 4.801268 7 N 5.938329 4.749509 6.551199 2.774941 1.351222 8 N 7.162959 4.988291 6.398025 4.786567 2.190060 9 N 9.353522 12.849113 15.794586 9.548170 11.073109 10 C 3.865731 2.899622 5.673757 1.405146 2.478676 11 C 2.834395 3.095386 6.367918 2.392413 3.840784 12 C 3.678683 2.966660 6.387208 2.407247 1.449466 13 C 5.018692 2.372550 4.138782 2.419735 2.918721 14 C 3.914589 4.094657 6.384019 2.817669 5.028018 15 C 1.750812 4.146071 7.837363 3.025050 4.304420 16 C 5.229696 1.352806 3.591546 3.737914 3.480402 17 C 6.259441 3.616591 3.612728 2.746368 3.664032 18 C 2.538477 6.256890 9.976988 4.400573 5.652125 19 C 6.535403 2.334332 2.344981 4.868128 4.521337 20 C 7.403873 4.111353 2.355411 4.135531 4.664835 21 C 5.965272 3.829874 6.107775 4.205375 1.342484 22 C 1.712664 6.006965 10.151490 5.143669 5.872031 23 C 7.496404 3.590929 1.340437 4.994145 5.002216 24 C 3.979846 7.635225 11.136332 5.195588 6.602870 25 C 7.080091 5.385891 6.624211 4.018798 2.089802 26 C 4.704997 8.722791 12.439472 6.562246 7.728672 27 C 4.975339 8.064913 11.080065 4.915431 6.682460 28 C 6.079769 9.998271 13.544455 7.484391 8.745416 29 C 6.293261 9.427792 12.301883 6.085151 7.832426 30 C 6.767753 10.320674 13.487388 7.284055 8.796595 31 C 8.192689 11.710979 14.747378 8.508881 10.032537 32 H 2.769049 2.337187 6.071166 3.304364 4.108758 33 H 3.281443 3.894425 7.443786 2.594748 2.073024 34 H 3.417727 2.309901 6.349587 3.355153 2.059607 35 H 4.381401 4.953569 6.940448 2.530427 5.193412 36 H 4.784056 3.906126 5.448945 3.103431 5.176070 37 H 3.818287 4.600697 7.067693 3.847457 5.940174 38 H 5.212425 4.606859 6.395559 0.977244 2.438102 39 H 6.468947 4.493997 4.498252 2.323235 3.857222 40 H 6.936704 2.570719 2.609381 5.840979 5.224487 41 H 8.359440 5.195256 2.598539 4.755249 5.459435 42 H 5.871685 3.457913 6.133084 4.880826 2.132090 43 H 2.447491 6.816913 11.110551 6.188487 6.696876 44 H 8.013878 6.387589 7.121404 4.612930 3.131037 45 H 4.436441 8.694653 12.674986 7.057970 7.973636 46 H 4.904890 7.448086 10.159039 3.989222 6.030508 47 H 6.779507 10.854375 14.536692 8.522569 9.649878 48 H 7.116653 9.907141 12.423430 6.240767 8.139279 6 7 8 9 10 6 N 0.000000 7 N 5.080637 0.000000 8 N 6.951910 2.254712 0.000000 9 N 7.612027 10.675984 12.659177 0.000000 10 C 3.230501 2.975334 4.500190 10.382302 0.000000 11 C 2.496025 4.453001 5.943264 10.050225 1.562238 12 C 3.576403 2.428141 3.608998 10.423093 1.547207 13 C 4.672401 3.426239 4.413523 11.827295 1.535085 14 C 3.026071 5.382551 7.028030 10.101098 2.553151 15 C 1.298395 4.886660 6.492987 8.871848 2.558028 16 C 5.521891 4.315203 4.693854 12.926414 2.578038 17 C 5.501291 3.710457 4.734580 12.223553 2.548231 18 C 1.377295 5.983369 7.747303 6.865697 4.441319 19 C 6.852732 5.238984 5.246964 14.224342 3.868129 20 C 6.836603 4.739472 5.280963 13.577896 3.844286 21 C 6.047662 2.198869 1.323803 12.256039 3.605263 22 C 2.314840 6.472020 7.940837 7.775393 4.816918 23 C 7.397299 5.391227 5.499374 14.498047 4.333320 24 C 2.453696 6.695061 8.589458 5.395693 5.549965 25 C 6.389484 1.323796 1.353371 11.706748 4.127042 26 C 3.743547 7.871939 9.654392 4.833077 6.838014 27 C 2.829910 6.500733 8.575224 4.834638 5.610664 28 C 4.878145 8.728991 10.577277 3.510864 7.936841 29 C 4.215103 7.510270 9.598386 3.512223 6.902888 30 C 5.072165 8.571931 10.556344 2.592140 7.970429 31 C 6.467069 9.702521 11.691193 1.163219 9.287868 32 H 3.329238 4.968354 6.101454 10.939551 2.143855 33 H 2.954273 2.732351 4.161380 9.446056 2.160086 34 H 4.059263 3.303132 3.920213 11.107025 2.194046 35 H 2.796892 5.288615 7.173465 9.317994 2.830816 36 H 4.063796 5.509711 6.985536 11.066091 2.767785 37 H 3.259322 6.386731 7.987369 10.144067 3.502172 38 H 3.783959 1.920667 4.054867 9.713253 1.934197 39 H 5.274801 3.555790 4.966798 11.523307 2.708438 40 H 7.583886 6.075063 5.802563 15.062633 4.731006 41 H 7.579039 5.315252 5.867613 13.989234 4.713805 42 H 6.400891 3.228091 2.152242 12.864694 4.014803 43 H 3.358713 7.331707 8.682540 7.746993 5.836412 44 H 7.092038 2.103199 2.149907 11.863755 4.961082 45 H 4.107098 8.282538 9.907935 5.634105 7.130010 46 H 2.448853 5.761065 7.918762 5.654365 4.829264 47 H 5.844781 9.676921 11.448325 3.492643 8.915848 48 H 4.844339 7.649208 9.797643 3.495216 7.229666 11 12 13 14 15 11 C 0.000000 12 C 2.546365 0.000000 13 C 2.526372 2.530290 0.000000 14 C 1.531140 3.905086 3.073097 0.000000 15 C 1.505665 2.907467 3.874760 2.487320 0.000000 16 C 3.159524 3.104377 1.395726 3.823469 4.489857 17 C 3.571403 3.640349 1.397073 3.631551 4.920478 18 C 3.675437 4.448314 5.911976 4.279421 2.220758 19 C 4.439616 4.407358 2.451805 4.842595 5.827917 20 C 4.745833 4.806638 2.442558 4.685973 6.173093 21 C 4.908561 2.534519 3.630759 6.127377 5.436101 22 C 3.914552 4.584309 6.196407 4.756202 2.439094 23 C 5.073097 5.090672 2.798355 5.182370 6.530513 24 C 4.940797 5.568065 7.048483 5.332339 3.584167 25 C 5.644211 3.478111 4.238547 6.573447 6.146182 26 C 6.171243 6.705892 8.343657 6.607162 4.731028 27 C 5.220901 5.818481 7.062586 5.378319 4.121464 28 C 7.362783 7.833176 9.447403 7.682612 5.978457 29 C 6.583291 7.085466 8.332543 6.650313 5.507070 30 C 7.545443 8.004417 9.448217 7.706729 6.308462 31 C 8.919944 9.326142 10.747382 9.012964 7.719105 32 H 1.094335 2.817891 2.631857 2.150925 2.107903 33 H 2.795933 1.093029 3.466503 4.146416 2.575207 34 H 2.766674 1.089894 2.829357 4.236481 3.126771 35 H 2.166108 4.185119 3.545394 1.090915 2.745238 36 H 2.172312 4.240523 2.699906 1.093002 3.442521 37 H 2.164501 4.702972 4.013881 1.093147 2.718730 38 H 3.222047 2.408728 2.736666 3.783093 3.749425 39 H 3.760880 3.872274 2.130328 3.644301 4.947917 40 H 5.149789 5.092105 3.427680 5.618384 6.467410 41 H 5.629758 5.713994 3.427721 5.392999 7.031274 42 H 5.100940 2.874621 3.938279 6.406429 5.622193 43 H 4.948882 5.462804 7.198173 5.796478 3.499146 44 H 6.491162 4.461093 5.036941 7.288152 6.982366 45 H 6.358298 6.882605 8.611557 6.913864 4.862014 46 H 4.567448 5.219131 6.216852 4.618379 3.712883 47 H 8.302512 8.735588 10.431413 8.657495 6.875518 48 H 7.046280 7.517139 8.581745 6.979771 6.137557 16 17 18 19 20 16 C 0.000000 17 C 2.371593 0.000000 18 C 6.644694 6.823665 0.000000 19 C 1.385280 2.783515 8.003875 0.000000 20 C 2.758878 1.391648 8.158194 2.425317 0.000000 21 C 3.772954 4.310590 6.820084 4.535731 4.998559 22 C 6.660979 7.300233 1.373665 8.013238 8.565526 23 C 2.368877 2.386554 8.652938 1.387194 1.386361 24 C 7.919313 7.804431 1.470239 9.270642 9.172947 25 C 4.906428 4.347690 7.244738 5.580355 5.081794 26 C 9.132011 9.162848 2.511184 10.497588 10.528051 27 C 8.119664 7.585706 2.481796 9.421453 8.957167 28 C 10.327800 10.157446 3.780492 11.685932 11.535642 29 C 9.440720 8.754332 3.761803 10.725449 10.115417 30 C 10.472305 9.980441 4.273585 11.795579 11.354474 31 C 11.817752 11.198173 5.702486 13.126601 12.562499 32 H 2.737900 3.852755 4.308291 3.967867 4.819584 33 H 4.139440 4.493007 3.621988 5.471842 5.749755 34 H 2.892923 4.124364 4.786431 4.170260 5.119253 35 H 4.558039 3.845466 4.093887 5.577161 4.995903 36 H 3.360233 3.004460 5.346272 4.141684 3.846230 37 H 4.536998 4.632629 4.296915 5.498371 5.576958 38 H 4.024947 2.906948 4.932047 5.080997 4.227413 39 H 3.352007 1.084122 6.616684 3.867569 2.148911 40 H 2.153095 3.866874 8.654195 1.083414 3.411473 41 H 3.842934 2.165845 8.927645 3.401119 1.084138 42 H 3.703699 4.802238 7.094596 4.394466 5.369542 43 H 7.579467 8.339812 2.219909 8.920812 9.591684 44 H 5.793527 4.898992 7.948399 6.364017 5.539952 45 H 9.255396 9.554532 2.745047 10.623453 10.893934 46 H 7.357122 6.626090 2.668662 8.613945 7.985947 47 H 11.259089 11.187484 4.656291 12.626022 12.564453 48 H 9.780259 8.836546 4.629388 11.010292 10.164438 21 22 23 24 25 21 C 0.000000 22 C 6.876070 0.000000 23 C 5.074946 8.852991 0.000000 24 C 7.807865 2.539148 9.807461 0.000000 25 C 2.089963 7.663913 5.633256 7.931612 0.000000 26 C 8.859379 3.028894 11.109431 1.403406 9.057233 27 C 7.959195 3.776037 9.766976 1.402969 7.726382 28 C 9.892589 4.412181 12.214126 2.425590 9.876464 29 C 9.092222 4.958428 11.001568 2.426147 8.666855 30 C 10.003139 5.219880 12.171076 2.803555 9.703312 31 C 11.226915 6.625151 13.441680 4.232475 10.776612 32 H 4.949731 4.213057 4.839914 5.688360 6.038269 33 H 3.200909 3.825133 6.132941 4.645455 3.870413 34 H 2.647846 4.608630 5.110678 6.048004 4.137286 35 H 6.405521 4.866728 5.733601 4.896704 6.523011 36 H 6.153178 5.780608 4.321618 6.396359 6.580752 37 H 7.009007 4.632405 5.936076 5.357344 7.592099 38 H 3.678732 5.669914 5.130131 5.620970 3.142118 39 H 4.692156 7.284259 3.373663 7.428344 4.286618 40 H 5.047556 8.512684 2.162481 9.984796 6.328883 41 H 5.782709 9.438513 2.145078 9.846379 5.548201 42 H 1.081158 6.943813 5.169847 8.197983 3.149552 43 H 7.612763 1.080629 9.824173 2.948829 8.470305 44 H 3.135537 8.482496 6.224614 8.493890 1.081422 45 H 9.021084 2.732863 11.353358 2.164965 9.446398 46 H 7.347782 4.039657 8.861542 2.146723 7.007243 47 H 10.749889 5.072651 13.204639 3.408811 10.794521 48 H 9.411466 5.900062 11.154485 3.409574 8.757869 26 27 28 29 30 26 C 0.000000 27 C 2.414664 0.000000 28 C 1.385042 2.789041 0.000000 29 C 2.789555 1.385927 2.427093 0.000000 30 C 2.412587 2.412162 1.403038 1.401935 0.000000 31 C 3.718490 3.719254 2.452936 2.453375 1.428921 32 H 6.808838 6.141242 8.076750 7.520431 8.393553 33 H 5.729736 4.949852 6.830005 6.188088 7.032732 34 H 7.078503 6.503386 8.296771 7.810450 8.625696 35 H 6.232201 4.688164 7.173086 5.874647 7.024939 36 H 7.688779 6.366103 8.748359 7.606401 8.717739 37 H 6.513659 5.553417 7.612169 6.804756 7.744367 38 H 6.947573 5.271520 7.801199 6.347196 7.544549 39 H 8.816389 7.030277 9.703143 8.106474 9.392303 40 H 11.152777 10.244234 12.390070 11.575649 12.589682 41 H 11.226739 9.500344 12.161636 10.580870 11.872862 42 H 9.180643 8.511141 10.294351 9.700123 10.536112 43 H 2.922215 4.321909 4.258039 5.322655 5.301169 44 H 9.618348 8.137922 10.325245 8.955998 10.025549 45 H 1.084983 3.404571 2.130761 3.874433 3.389137 46 H 3.393194 1.084173 3.873137 2.147854 3.398642 47 H 2.147157 3.873795 1.084766 3.409616 2.159095 48 H 3.874428 2.148453 3.409776 1.084882 2.157998 31 32 33 34 35 31 C 0.000000 32 H 9.793976 0.000000 33 H 8.349798 3.256346 0.000000 34 H 9.986546 2.608472 1.779496 0.000000 35 H 8.266986 3.059491 4.256396 4.744475 0.000000 36 H 9.997224 2.498497 4.714574 4.529993 1.776287 37 H 9.053964 2.476100 4.852617 4.878173 1.774318 38 H 8.711333 4.034400 2.595071 3.459876 3.484892 39 H 10.541312 4.311380 4.529575 4.582620 3.539031 40 H 13.947454 4.494033 6.149548 4.651173 6.448070 41 H 13.018054 5.798672 6.603226 6.119371 5.556455 42 H 11.806145 4.913503 3.584740 2.548430 6.841232 43 H 6.635824 5.146047 4.666384 5.390688 5.923119 44 H 11.001264 6.969500 4.764848 5.189445 7.118166 45 H 4.581732 6.841086 5.925429 7.093369 6.698827 46 H 4.598288 5.573652 4.470240 6.001642 3.828394 47 H 2.675029 8.954616 7.714483 9.133697 8.193345 48 H 2.675913 8.049559 6.683814 8.337456 6.090107 36 37 38 39 40 36 H 0.000000 37 H 1.772533 0.000000 38 H 3.986047 4.818070 0.000000 39 H 3.157763 4.701698 2.419987 0.000000 40 H 4.946112 6.144358 6.058981 4.950889 0.000000 41 H 4.515033 6.282797 4.776505 2.499985 4.299856 42 H 6.419995 7.186357 4.509508 5.359580 4.687572 43 H 6.815916 5.592888 6.665010 8.345320 9.352049 44 H 7.264607 8.337986 3.666627 4.672751 7.147594 45 H 8.000388 6.727940 7.469680 9.320089 11.189575 46 H 5.534069 4.939248 4.367639 6.014243 9.489350 47 H 9.734668 8.526979 8.829067 10.759869 13.292105 48 H 7.851498 7.216487 6.438012 8.082604 11.918509 41 42 43 44 45 41 H 0.000000 42 H 6.243220 0.000000 43 H 10.483877 7.607795 0.000000 44 H 5.817800 4.166499 9.290976 0.000000 45 H 11.664192 9.219472 2.260509 10.090335 0.000000 46 H 8.482446 7.964251 4.792446 7.393866 4.297217 47 H 13.212240 11.104022 4.707423 11.250316 2.453593 48 H 10.525601 10.109028 6.344371 8.927580 4.959281 46 47 48 46 H 0.000000 47 H 4.957899 0.000000 48 H 2.480912 4.305227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739591 0.0625250 0.0595470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3643898509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000008 -0.000068 0.000029 Rot= 1.000000 -0.000035 -0.000004 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3134 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2836 2653. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610621 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 -0.000016448 0.000002158 -0.000032385 2 9 -0.000000473 0.000001572 -0.000005644 3 9 -0.000001334 0.000000654 0.000003273 4 8 0.000023201 -0.000005688 -0.000007899 5 7 0.000008803 0.000006498 0.000031047 6 7 0.000015811 0.000007056 0.000003034 7 7 0.000009832 0.000006054 -0.000008986 8 7 0.000019863 -0.000008893 -0.000003153 9 7 -0.000010790 0.000002838 0.000003322 10 6 -0.000007675 -0.000014666 0.000020788 11 6 -0.000003401 0.000004264 -0.000010386 12 6 -0.000003901 0.000002020 -0.000006582 13 6 -0.000005367 0.000007382 -0.000042018 14 6 0.000000903 -0.000009573 -0.000013724 15 6 -0.000000167 -0.000009516 0.000038525 16 6 -0.000015742 -0.000011321 0.000028562 17 6 0.000008612 0.000003528 0.000012022 18 6 -0.000025589 -0.000005285 -0.000013205 19 6 0.000013858 0.000001635 0.000009847 20 6 -0.000019499 -0.000004714 0.000007977 21 6 -0.000012317 -0.000014797 -0.000009686 22 6 0.000018210 -0.000001297 0.000010999 23 6 0.000009070 0.000008441 -0.000021778 24 6 0.000011928 -0.000000687 0.000001253 25 6 -0.000024284 0.000007543 0.000016323 26 6 0.000010997 0.000004494 -0.000005578 27 6 -0.000003657 0.000003656 -0.000017155 28 6 -0.000017273 -0.000007458 0.000009869 29 6 0.000001288 -0.000002371 0.000013986 30 6 0.000001828 0.000008433 -0.000013966 31 6 0.000010440 -0.000003263 -0.000004019 32 1 0.000006134 -0.000001267 0.000000542 33 1 0.000001575 -0.000003602 -0.000002345 34 1 -0.000001195 -0.000000062 0.000002826 35 1 -0.000001078 0.000004324 0.000001187 36 1 0.000000423 0.000003694 -0.000001225 37 1 -0.000002947 0.000001641 -0.000002809 38 1 -0.000008077 0.000009376 -0.000000066 39 1 0.000003394 0.000001738 0.000003475 40 1 -0.000001807 -0.000002240 -0.000000785 41 1 -0.000001321 0.000003158 0.000000167 42 1 0.000000196 0.000006332 0.000007483 43 1 0.000003568 -0.000003808 -0.000004266 44 1 0.000001469 0.000000593 0.000003990 45 1 -0.000000237 -0.000002590 0.000001154 46 1 0.000001363 0.000001081 0.000001263 47 1 0.000003519 -0.000000750 -0.000000464 48 1 -0.000001702 0.000003686 -0.000004792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042018 RMS 0.000010733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026439 RMS 0.000004869 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= -3.38D-08 DEPred=-2.49D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.57D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00285 0.00350 0.00419 0.00735 Eigenvalues --- 0.00760 0.00979 0.01286 0.01494 0.01568 Eigenvalues --- 0.01744 0.01792 0.01984 0.02040 0.02055 Eigenvalues --- 0.02065 0.02125 0.02132 0.02161 0.02168 Eigenvalues --- 0.02172 0.02174 0.02192 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02425 0.02499 0.02528 0.02897 0.03212 Eigenvalues --- 0.03864 0.04847 0.04934 0.05360 0.05604 Eigenvalues --- 0.05690 0.05750 0.05857 0.06098 0.06670 Eigenvalues --- 0.06920 0.08074 0.08493 0.09351 0.12854 Eigenvalues --- 0.14620 0.15938 0.15954 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16037 0.16122 0.16147 0.16725 0.16990 Eigenvalues --- 0.17767 0.18913 0.19566 0.21983 0.22328 Eigenvalues --- 0.22679 0.23121 0.23574 0.23769 0.24022 Eigenvalues --- 0.24367 0.24724 0.24831 0.24996 0.25029 Eigenvalues --- 0.25089 0.25451 0.25724 0.25873 0.26496 Eigenvalues --- 0.26691 0.27673 0.28663 0.29294 0.30839 Eigenvalues --- 0.31881 0.32793 0.33484 0.34268 0.34437 Eigenvalues --- 0.34476 0.34516 0.34684 0.34799 0.35036 Eigenvalues --- 0.35393 0.35399 0.35438 0.35483 0.35511 Eigenvalues --- 0.35540 0.35611 0.35856 0.35923 0.36053 Eigenvalues --- 0.36683 0.41267 0.41456 0.41587 0.42360 Eigenvalues --- 0.42806 0.43012 0.44847 0.45361 0.46298 Eigenvalues --- 0.46576 0.46685 0.47394 0.47521 0.47531 Eigenvalues --- 0.48179 0.48421 0.49217 0.51778 0.52068 Eigenvalues --- 0.52983 0.55387 0.55739 0.57407 0.62296 Eigenvalues --- 0.62959 0.67581 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.97063327D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.37246 -1.37246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00126642 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30856 -0.00003 -0.00003 -0.00005 -0.00008 3.30847 R2 3.23647 0.00001 0.00000 0.00002 0.00002 3.23648 R3 2.55643 -0.00001 0.00000 -0.00001 -0.00001 2.55642 R4 2.53306 0.00000 0.00003 -0.00000 0.00002 2.53308 R5 2.65534 0.00002 0.00001 0.00001 0.00003 2.65537 R6 1.84672 0.00001 0.00000 0.00001 0.00001 1.84673 R7 2.55344 0.00002 0.00003 0.00001 0.00004 2.55348 R8 2.73909 0.00000 -0.00000 0.00001 0.00001 2.73910 R9 2.53693 -0.00000 -0.00002 0.00000 -0.00002 2.53691 R10 2.45361 0.00001 -0.00002 0.00002 -0.00000 2.45361 R11 2.60271 -0.00001 -0.00001 -0.00001 -0.00002 2.60269 R12 2.50161 0.00001 0.00000 0.00000 0.00000 2.50162 R13 2.50163 -0.00001 0.00000 -0.00001 -0.00000 2.50162 R14 2.55750 -0.00002 -0.00001 -0.00001 -0.00003 2.55747 R15 2.19817 -0.00001 -0.00001 0.00000 -0.00001 2.19815 R16 2.95220 -0.00000 -0.00003 -0.00001 -0.00004 2.95217 R17 2.92380 0.00001 -0.00004 0.00003 -0.00000 2.92380 R18 2.90089 0.00001 -0.00000 0.00002 0.00002 2.90091 R19 2.89344 0.00001 0.00001 0.00001 0.00002 2.89346 R20 2.84529 0.00001 -0.00000 0.00001 0.00001 2.84531 R21 2.06799 -0.00000 0.00001 -0.00000 0.00001 2.06800 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06553 R23 2.05960 0.00000 0.00002 -0.00001 0.00001 2.05961 R24 2.63754 0.00002 0.00000 0.00002 0.00003 2.63757 R25 2.64008 -0.00001 -0.00002 -0.00002 -0.00003 2.64005 R26 2.06153 -0.00000 -0.00000 -0.00001 -0.00001 2.06152 R27 2.06547 -0.00000 0.00001 -0.00000 0.00001 2.06548 R28 2.06575 -0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61780 -0.00001 0.00002 -0.00002 0.00000 2.61780 R30 2.62983 0.00001 0.00001 0.00002 0.00002 2.62985 R31 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R32 2.59585 0.00000 0.00001 0.00000 0.00001 2.59586 R33 2.77835 0.00001 0.00000 0.00002 0.00002 2.77837 R34 2.62142 0.00001 -0.00002 0.00002 -0.00000 2.62141 R35 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61984 -0.00001 -0.00001 -0.00002 -0.00002 2.61982 R37 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00001 0.00000 0.00001 2.04310 R39 2.04209 0.00000 -0.00001 -0.00000 -0.00001 2.04209 R40 2.65205 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65123 0.00001 -0.00001 0.00000 -0.00001 2.65122 R42 2.04359 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61735 -0.00001 -0.00001 -0.00000 -0.00002 2.61733 R44 2.05032 0.00000 0.00001 -0.00000 0.00001 2.05033 R45 2.61902 -0.00000 0.00001 -0.00000 0.00001 2.61903 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.65136 0.00001 -0.00001 0.00001 0.00000 2.65136 R48 2.04991 0.00000 0.00001 0.00000 0.00001 2.04992 R49 2.64927 -0.00000 -0.00001 -0.00000 -0.00002 2.64926 R50 2.05013 0.00000 0.00000 0.00000 0.00001 2.05014 R51 2.70027 -0.00000 0.00002 -0.00001 0.00001 2.70028 A1 1.56256 0.00000 0.00000 0.00002 0.00002 1.56258 A2 1.87083 -0.00000 0.00009 -0.00009 0.00001 1.87083 A3 2.09751 0.00000 -0.00007 0.00004 -0.00003 2.09748 A4 1.90994 -0.00000 -0.00000 0.00000 0.00000 1.90994 A5 2.27532 -0.00000 0.00006 -0.00004 0.00002 2.27534 A6 1.95754 0.00000 0.00002 0.00000 0.00002 1.95756 A7 1.79318 -0.00000 0.00001 -0.00001 0.00000 1.79318 A8 1.79134 0.00001 0.00004 0.00001 0.00005 1.79139 A9 1.87346 -0.00001 0.00004 -0.00005 -0.00001 1.87345 A10 1.90507 0.00000 -0.00001 -0.00000 -0.00001 1.90506 A11 1.93190 0.00000 -0.00004 0.00004 -0.00000 1.93190 A12 1.91901 0.00000 0.00005 -0.00003 0.00002 1.91903 A13 1.90769 0.00000 0.00003 -0.00000 0.00002 1.90772 A14 1.92600 -0.00000 -0.00006 0.00004 -0.00002 1.92598 A15 1.94161 -0.00000 -0.00004 0.00002 -0.00002 1.94159 A16 1.97170 -0.00000 0.00005 -0.00002 0.00003 1.97172 A17 1.85477 0.00000 0.00005 -0.00002 0.00003 1.85480 A18 1.91949 0.00001 0.00003 0.00001 0.00004 1.91953 A19 1.90035 0.00000 -0.00003 0.00001 -0.00002 1.90033 A20 1.87232 -0.00000 -0.00007 0.00000 -0.00007 1.87226 A21 1.94728 0.00001 -0.00003 0.00008 0.00005 1.94733 A22 1.89247 -0.00000 -0.00004 0.00003 -0.00002 1.89245 A23 1.87725 -0.00001 0.00005 -0.00005 -0.00001 1.87724 A24 1.89499 -0.00001 0.00002 -0.00002 0.00000 1.89499 A25 1.94479 -0.00000 -0.00000 -0.00003 -0.00003 1.94476 A26 1.90611 0.00000 0.00001 -0.00001 0.00000 1.90611 A27 2.14895 -0.00001 -0.00001 -0.00003 -0.00004 2.14891 A28 2.10535 0.00001 -0.00000 0.00002 0.00002 2.10537 A29 2.02887 0.00001 0.00002 0.00000 0.00002 2.02889 A30 1.92463 -0.00000 -0.00002 -0.00001 -0.00003 1.92460 A31 1.93105 -0.00000 -0.00000 -0.00001 -0.00001 1.93104 A32 1.92011 0.00000 0.00003 -0.00000 0.00003 1.92014 A33 1.89977 0.00000 -0.00001 0.00000 -0.00000 1.89977 A34 1.89649 0.00000 0.00000 0.00002 0.00002 1.89651 A35 1.89104 0.00000 0.00000 0.00000 0.00001 1.89105 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10875 0.00000 -0.00006 0.00003 -0.00004 2.10872 A38 2.19253 -0.00001 0.00006 -0.00002 0.00004 2.19257 A39 2.08303 0.00000 0.00001 -0.00001 0.00001 2.08304 A40 2.04157 0.00001 -0.00000 0.00001 0.00001 2.04159 A41 2.15858 -0.00001 -0.00001 -0.00001 -0.00002 2.15856 A42 2.13447 -0.00000 -0.00001 0.00000 -0.00001 2.13446 A43 2.05540 -0.00000 -0.00002 -0.00001 -0.00003 2.05537 A44 2.09329 0.00001 0.00003 0.00001 0.00003 2.09332 A45 1.99998 0.00000 -0.00002 0.00001 -0.00001 1.99997 A46 2.07656 0.00000 -0.00003 0.00001 -0.00002 2.07654 A47 2.20664 -0.00000 0.00005 -0.00002 0.00003 2.20667 A48 2.04889 0.00000 -0.00001 0.00001 -0.00000 2.04889 A49 2.11071 0.00000 -0.00003 0.00002 -0.00001 2.11069 A50 2.12358 -0.00000 0.00004 -0.00003 0.00002 2.12360 A51 2.06697 -0.00000 -0.00000 -0.00000 -0.00001 2.06696 A52 2.12144 0.00000 -0.00000 0.00000 0.00000 2.12144 A53 2.09478 0.00000 0.00001 -0.00000 0.00001 2.09479 A54 1.92765 -0.00000 -0.00002 -0.00001 -0.00002 1.92763 A55 2.14414 0.00001 0.00004 0.00002 0.00006 2.14420 A56 2.21138 -0.00001 -0.00003 -0.00001 -0.00004 2.21134 A57 1.92312 -0.00001 0.00000 -0.00002 -0.00002 1.92310 A58 2.10644 0.00001 -0.00001 0.00002 0.00000 2.10644 A59 2.25361 0.00000 0.00001 0.00001 0.00002 2.25363 A60 2.06924 -0.00001 -0.00000 -0.00001 -0.00002 2.06923 A61 2.08537 0.00000 -0.00001 0.00001 -0.00000 2.08536 A62 2.12858 0.00000 0.00002 0.00000 0.00002 2.12859 A63 2.12590 -0.00000 0.00004 0.00000 0.00004 2.12594 A64 2.08509 0.00000 -0.00001 -0.00000 -0.00001 2.08508 A65 2.07219 0.00000 -0.00003 0.00000 -0.00003 2.07216 A66 2.00263 -0.00000 -0.00003 0.00000 -0.00003 2.00260 A67 2.12284 -0.00000 0.00004 -0.00002 0.00002 2.12286 A68 2.15770 0.00000 -0.00000 0.00002 0.00001 2.15772 A69 2.10986 -0.00000 0.00001 -0.00000 0.00001 2.10987 A70 2.10111 -0.00000 0.00004 -0.00000 0.00004 2.10114 A71 2.07220 0.00000 -0.00005 0.00000 -0.00005 2.07216 A72 2.11010 -0.00000 0.00001 -0.00001 0.00000 2.11011 A73 2.07312 0.00000 0.00000 -0.00001 -0.00000 2.07311 A74 2.09996 0.00000 -0.00001 0.00001 0.00000 2.09996 A75 2.09156 0.00000 0.00003 -0.00000 0.00003 2.09159 A76 2.09931 0.00000 -0.00002 0.00001 -0.00001 2.09930 A77 2.09231 -0.00000 -0.00001 -0.00001 -0.00002 2.09229 A78 2.09123 0.00000 0.00002 0.00001 0.00003 2.09125 A79 2.09998 -0.00000 -0.00002 -0.00000 -0.00002 2.09996 A80 2.09198 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A81 2.09143 -0.00000 -0.00004 -0.00000 -0.00004 2.09139 A82 2.09490 0.00000 0.00003 -0.00000 0.00003 2.09492 A83 2.09686 0.00000 0.00001 0.00000 0.00001 2.09688 A84 3.14104 0.00000 -0.00001 0.00002 0.00001 3.14105 A85 3.14133 -0.00001 -0.00010 0.00008 -0.00003 3.14131 D1 0.00664 -0.00000 0.00004 -0.00008 -0.00005 0.00659 D2 3.12081 -0.00000 -0.00002 0.00005 0.00003 3.12084 D3 -0.00427 0.00000 0.00003 0.00002 0.00005 -0.00423 D4 3.13319 0.00000 0.00022 0.00005 0.00027 3.13346 D5 -2.79869 -0.00000 0.00061 -0.00041 0.00020 -2.79848 D6 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-0.00002 0.00013 0.00011 -3.11817 D61 1.06220 0.00000 0.00001 0.00013 0.00014 1.06234 D62 -1.02669 0.00000 -0.00001 0.00014 0.00013 -1.02656 D63 1.93478 0.00000 0.00051 -0.00023 0.00028 1.93505 D64 -1.23776 0.00000 0.00045 -0.00008 0.00037 -1.23739 D65 -2.16761 -0.00000 0.00053 -0.00022 0.00030 -2.16730 D66 0.94305 -0.00000 0.00046 -0.00007 0.00039 0.94344 D67 -0.10334 -0.00000 0.00046 -0.00020 0.00026 -0.10308 D68 3.00731 0.00000 0.00040 -0.00005 0.00035 3.00766 D69 -0.00017 0.00000 -0.00004 0.00002 -0.00002 -0.00019 D70 -3.14082 -0.00000 -0.00005 -0.00002 -0.00007 -3.14088 D71 3.13563 0.00000 0.00005 0.00001 0.00005 3.13568 D72 -0.00502 0.00000 0.00004 -0.00003 0.00001 -0.00501 D73 3.14021 0.00000 0.00005 -0.00000 0.00005 3.14026 D74 0.00713 0.00000 0.00006 -0.00000 0.00006 0.00719 D75 0.00426 -0.00000 -0.00004 0.00001 -0.00003 0.00423 D76 -3.12882 -0.00000 -0.00003 0.00001 -0.00001 -3.12884 D77 -3.13852 -0.00000 -0.00003 -0.00001 -0.00004 -3.13856 D78 0.00314 -0.00000 -0.00002 -0.00002 -0.00004 0.00310 D79 0.00215 -0.00000 -0.00002 0.00003 0.00001 0.00216 D80 -3.13937 0.00000 -0.00002 0.00002 0.00000 -3.13937 D81 -0.00076 0.00000 0.00001 0.00001 0.00003 -0.00073 D82 -3.14112 0.00000 0.00001 -0.00001 -0.00000 -3.14112 D83 3.13214 -0.00000 0.00000 0.00001 0.00001 3.13216 D84 -0.00821 -0.00000 -0.00000 -0.00001 -0.00001 -0.00823 D85 0.00139 0.00000 -0.00009 0.00005 -0.00004 0.00135 D86 -3.13562 -0.00000 -0.00030 0.00002 -0.00029 -3.13591 D87 3.13891 -0.00000 0.00009 -0.00001 0.00008 3.13900 D88 0.00190 -0.00000 -0.00012 -0.00005 -0.00017 0.00173 D89 -3.05008 -0.00000 -0.00209 -0.00023 -0.00231 -3.05239 D90 0.09207 -0.00000 -0.00207 -0.00020 -0.00227 0.08980 D91 0.09575 -0.00000 -0.00228 -0.00016 -0.00244 0.09331 D92 -3.04529 -0.00000 -0.00226 -0.00014 -0.00240 -3.04769 D93 -3.14154 0.00000 0.00001 0.00001 0.00002 -3.14152 D94 0.00172 -0.00000 -0.00000 -0.00000 -0.00001 0.00172 D95 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D96 -3.13994 -0.00000 -0.00001 0.00000 -0.00000 -3.13994 D97 3.14089 -0.00000 -0.00000 -0.00003 -0.00003 3.14086 D98 -0.00239 -0.00000 0.00001 -0.00002 -0.00001 -0.00239 D99 -0.00192 -0.00000 0.00001 -0.00001 -0.00001 -0.00193 D100 3.13799 0.00000 0.00001 0.00000 0.00002 3.13801 D101 -3.13677 0.00000 -0.00011 0.00000 -0.00010 -3.13687 D102 0.01187 -0.00000 -0.00025 -0.00001 -0.00026 0.01161 D103 0.00428 -0.00000 -0.00012 -0.00002 -0.00014 0.00413 D104 -3.13027 -0.00000 -0.00027 -0.00004 -0.00030 -3.13057 D105 3.13763 -0.00000 0.00008 -0.00001 0.00008 3.13771 D106 -0.00198 -0.00000 0.00007 -0.00001 0.00007 -0.00191 D107 -0.00342 0.00000 0.00010 0.00002 0.00012 -0.00331 D108 3.14015 0.00000 0.00009 0.00002 0.00011 3.14026 D109 -0.00222 0.00000 0.00007 0.00001 0.00008 -0.00214 D110 -3.14044 -0.00000 -0.00002 0.00000 -0.00002 -3.14046 D111 3.13244 0.00000 0.00021 0.00002 0.00023 3.13267 D112 -0.00578 0.00000 0.00013 0.00001 0.00014 -0.00564 D113 0.00052 -0.00000 -0.00001 -0.00001 -0.00002 0.00050 D114 -3.13987 -0.00000 -0.00003 -0.00001 -0.00004 -3.13991 D115 3.14010 0.00000 -0.00000 -0.00000 -0.00001 3.14010 D116 -0.00028 -0.00000 -0.00002 -0.00000 -0.00003 -0.00031 D117 -0.00076 0.00000 0.00002 0.00000 0.00002 -0.00073 D118 -3.14105 0.00000 -0.00002 -0.00001 -0.00003 -3.14108 D119 3.13748 0.00000 0.00010 0.00001 0.00011 3.13760 D120 -0.00281 0.00000 0.00006 -0.00000 0.00006 -0.00275 D121 0.00160 -0.00000 -0.00005 -0.00001 -0.00005 0.00155 D122 -3.14130 -0.00000 -0.00001 0.00001 0.00000 -3.14129 D123 -3.14119 -0.00000 -0.00003 -0.00001 -0.00003 -3.14122 D124 -0.00090 0.00000 0.00001 0.00001 0.00002 -0.00088 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.008069 0.000006 NO RMS Displacement 0.001266 0.000004 NO Predicted change in Energy=-2.485335D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748445 -1.719048 2.571980 2 9 0 -3.568864 -1.115187 1.744085 3 9 0 -7.012316 -1.112714 -1.423798 4 8 0 -0.871243 0.269915 -1.267187 5 7 0 -2.117907 2.042479 0.710126 6 7 0 1.546655 -1.022874 0.238627 7 7 0 -1.809026 2.736196 -0.407552 8 7 0 -3.470048 3.765238 0.717465 9 7 0 8.643216 0.967046 -1.664440 10 6 0 -1.558284 -0.216809 -0.142222 11 6 0 -0.888838 -1.568827 0.263262 12 6 0 -1.428147 0.804150 1.013009 13 6 0 -3.036920 -0.462046 -0.473910 14 6 0 -0.806118 -2.526410 -0.928634 15 6 0 0.475422 -1.389011 0.874416 16 6 0 -3.968758 -0.895282 0.470587 17 6 0 -3.518212 -0.262332 -1.770150 18 6 0 2.648787 -0.973481 1.063117 19 6 0 -5.305108 -1.120912 0.183777 20 6 0 -4.850911 -0.475501 -2.109543 21 6 0 -3.109539 2.667861 1.364188 22 6 0 2.401472 -1.319455 2.369299 23 6 0 -5.723820 -0.901665 -1.120414 24 6 0 3.943470 -0.566116 0.497890 25 6 0 -2.650164 3.757271 -0.359243 26 6 0 5.123974 -0.596126 1.256217 27 6 0 4.009134 -0.133579 -0.835120 28 6 0 6.332640 -0.202762 0.706031 29 6 0 5.213018 0.261495 -1.396710 30 6 0 6.384678 0.230139 -0.627538 31 6 0 7.629569 0.636292 -1.199482 32 1 0 -1.532310 -2.011934 1.029535 33 1 0 -0.368613 1.026630 1.163353 34 1 0 -1.847374 0.412433 1.939663 35 1 0 -0.149755 -2.116793 -1.697718 36 1 0 -1.796682 -2.690481 -1.360519 37 1 0 -0.407149 -3.491688 -0.606090 38 1 0 -1.060534 1.226619 -1.329638 39 1 0 -2.812611 0.062588 -2.526375 40 1 0 -5.991001 -1.455427 0.952825 41 1 0 -5.211356 -0.317115 -3.119664 42 1 0 -3.524777 2.298551 2.291603 43 1 0 3.084555 -1.356958 3.205804 44 1 0 -2.662925 4.518394 -1.127364 45 1 0 5.105925 -0.935623 2.286566 46 1 0 3.097904 -0.111239 -1.422136 47 1 0 7.239358 -0.230892 1.300838 48 1 0 5.252687 0.595809 -2.428038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437253 0.000000 3 F 8.750045 4.678979 0.000000 4 O 4.617204 4.273573 6.296742 0.000000 5 N 5.082476 3.625631 6.201944 2.933585 0.000000 6 N 2.562486 5.333242 8.719387 3.128101 4.800804 7 N 5.938642 4.749708 6.551419 2.775059 1.351242 8 N 7.163261 4.988212 6.397428 4.786430 2.190031 9 N 9.353597 12.848682 15.794904 9.548232 11.072348 10 C 3.865826 2.899598 5.673760 1.405159 2.478720 11 C 2.834333 3.095346 6.367982 2.392395 3.840811 12 C 3.678923 2.966647 6.387123 2.407249 1.449471 13 C 5.018614 2.372564 4.138772 2.419754 2.918762 14 C 3.914434 4.094843 6.384404 2.817498 5.028029 15 C 1.750768 4.145787 7.837368 3.025229 4.304355 16 C 5.229383 1.352801 3.591548 3.737933 3.480440 17 C 6.259431 3.616597 3.612737 2.746398 3.663983 18 C 2.538472 6.256436 9.977026 4.400792 5.651725 19 C 6.535043 2.334338 2.344978 4.868147 4.521320 20 C 7.403773 4.111361 2.355410 4.135573 4.664768 21 C 5.965549 3.829721 6.107150 4.205265 1.342473 22 C 1.712674 6.006457 10.151341 5.144005 5.871988 23 C 7.496139 3.590930 1.340449 4.994161 5.002146 24 C 3.979860 7.634765 11.136467 5.195758 6.602280 25 C 7.080444 5.385987 6.624078 4.018778 2.089823 26 C 4.705045 8.721977 12.439408 6.562029 7.726920 27 C 4.975353 8.064857 11.080506 4.916053 6.683087 28 C 6.079813 9.997493 13.544446 7.484180 8.743733 29 C 6.293288 9.427688 12.302356 6.085646 7.832824 30 C 6.767819 10.320247 13.487651 7.284169 8.795901 31 C 8.192766 11.710558 14.747682 8.508973 10.031812 32 H 2.768891 2.337154 6.071071 3.304358 4.108919 33 H 3.281889 3.894385 7.443717 2.594761 2.073016 34 H 3.417794 2.309849 6.349454 3.355150 2.059612 35 H 4.381242 4.953739 6.941033 2.530271 5.193349 36 H 4.783921 3.906501 5.449421 3.103078 5.176066 37 H 3.818085 4.600818 7.067984 3.847348 5.940212 38 H 5.212675 4.606902 6.395705 0.977249 2.438093 39 H 6.469047 4.493984 4.498280 2.323241 3.857138 40 H 6.936231 2.570720 2.609382 5.840991 5.224472 41 H 8.359393 5.195262 2.598537 4.755297 5.459340 42 H 5.871979 3.457648 6.132199 4.880738 2.132118 43 H 2.447499 6.816382 11.110341 6.188918 6.697029 44 H 8.014254 6.387736 7.121407 4.612944 3.131065 45 H 4.436535 8.693589 12.674775 7.057550 7.971073 46 H 4.904893 7.448400 10.159700 3.990415 6.032390 47 H 6.779555 10.853392 14.536556 8.522172 9.647568 48 H 7.116667 9.907264 12.424083 6.241499 8.140429 6 7 8 9 10 6 N 0.000000 7 N 5.080232 0.000000 8 N 6.951447 2.254681 0.000000 9 N 7.612005 10.675159 12.658377 0.000000 10 C 3.230392 2.975485 4.500066 10.382161 0.000000 11 C 2.496057 4.453085 5.943163 10.050211 1.562219 12 C 3.575910 2.428140 3.608981 10.422458 1.547207 13 C 4.672408 3.426497 4.413265 11.827309 1.535097 14 C 3.026328 5.382600 7.027873 10.101265 2.553127 15 C 1.298394 4.886664 6.492892 8.871847 2.558040 16 C 5.521763 4.315461 4.693623 12.926271 2.578031 17 C 5.501499 3.710682 4.734117 12.223865 2.548243 18 C 1.377286 5.983032 7.746940 6.865740 4.441266 19 C 6.852684 5.239231 5.246592 14.224318 3.868122 20 C 6.836840 4.739708 5.280399 13.578311 3.844303 21 C 6.047194 2.198879 1.323802 12.255309 3.605133 22 C 2.314829 6.472055 7.940869 7.775507 4.816973 23 C 7.397398 5.391458 5.498843 14.498268 4.333311 24 C 2.453684 6.694497 8.588893 5.395727 5.549869 25 C 6.389094 1.323798 1.353356 11.705952 4.127058 26 C 3.743636 7.870133 9.652407 4.833095 6.837550 27 C 2.829767 6.501493 8.576098 4.834652 5.610987 28 C 4.878186 8.727214 10.575341 3.510889 7.936398 29 C 4.214991 7.510771 9.599041 3.512227 6.903118 30 C 5.072154 8.571201 10.555642 2.592141 7.970316 31 C 6.467057 9.701743 11.690444 1.163213 9.287746 32 H 3.329235 4.968555 6.101470 10.939523 2.143867 33 H 2.953615 2.732243 4.161452 9.445265 2.160088 34 H 4.058702 3.303145 3.920222 11.106288 2.194029 35 H 2.797124 5.288592 7.173265 9.318128 2.830806 36 H 4.063999 5.509730 6.985304 11.066225 2.767695 37 H 3.259745 6.386800 7.987247 10.144433 3.502159 38 H 3.783796 1.920756 4.054746 9.712993 1.934217 39 H 5.275099 3.555949 4.966320 11.523756 2.708428 40 H 7.583762 6.075298 5.802236 15.062495 4.730992 41 H 7.579375 5.315459 5.866968 13.989850 4.713826 42 H 6.400469 3.228123 2.152226 12.864029 4.014677 43 H 3.358703 7.331943 8.682830 7.747192 5.836538 44 H 7.091696 2.103212 2.149903 11.862940 4.961137 45 H 4.107318 8.279920 9.904922 5.634095 7.129332 46 H 2.448589 5.763265 7.921045 5.654370 4.830053 47 H 5.844860 9.674474 11.445556 3.492670 8.915218 48 H 4.844163 7.650583 9.799264 3.495223 7.230120 11 12 13 14 15 11 C 0.000000 12 C 2.546369 0.000000 13 C 2.526389 2.530283 0.000000 14 C 1.531151 3.905065 3.073247 0.000000 15 C 1.505672 2.907360 3.874763 2.487370 0.000000 16 C 3.159518 3.104351 1.395740 3.823701 4.489719 17 C 3.571456 3.640293 1.397056 3.631756 4.920594 18 C 3.675459 4.447907 5.911961 4.279606 2.220764 19 C 4.439638 4.407302 2.451803 4.842912 5.827811 20 C 4.745902 4.806573 2.442548 4.686270 6.173195 21 C 4.908470 2.534526 3.630455 6.127254 5.435994 22 C 3.914552 4.584234 6.196377 4.756231 2.439094 23 C 5.073137 5.090590 2.798333 5.182699 6.530502 24 C 4.940817 5.567517 7.048479 5.332570 3.584171 25 C 5.644210 3.478121 4.238558 6.573383 6.146171 26 C 6.171387 6.704493 8.343351 6.607992 4.731118 27 C 5.220777 5.818844 7.062948 5.377829 4.121377 28 C 7.362875 7.831853 9.447123 7.683315 5.978507 29 C 6.583178 7.085640 8.332859 6.649926 5.506996 30 C 7.545451 8.003819 9.448239 7.706930 6.308472 31 C 8.919945 9.325530 10.747408 9.013149 7.719115 32 H 1.094338 2.818059 2.631796 2.150922 2.107862 33 H 2.795925 1.093029 3.466503 4.146314 2.575112 34 H 2.766677 1.089900 2.829322 4.236524 3.126553 35 H 2.166091 4.185001 3.545646 1.090912 2.745248 36 H 2.172315 4.240507 2.700035 1.093005 3.442559 37 H 2.164530 4.702993 4.013962 1.093147 2.718838 38 H 3.222007 2.408654 2.736779 3.782957 3.749472 39 H 3.760916 3.872195 2.130297 3.644407 4.948099 40 H 5.149799 5.092047 3.427678 5.618710 6.467239 41 H 5.629842 5.713920 3.427709 5.393303 7.031435 42 H 5.100878 2.874699 3.937889 6.406348 5.622110 43 H 4.948868 5.462895 7.198167 5.796424 3.499139 44 H 6.491185 4.461107 5.037028 7.288106 6.982391 45 H 6.358607 6.880614 8.611063 6.915227 4.862230 46 H 4.567192 5.220441 6.217576 4.617140 3.712717 47 H 8.302662 8.733831 10.430965 8.658500 6.875602 48 H 7.046068 7.517830 8.582264 6.978939 6.137425 16 17 18 19 20 16 C 0.000000 17 C 2.371607 0.000000 18 C 6.644480 6.823856 0.000000 19 C 1.385280 2.783521 8.003713 0.000000 20 C 2.758891 1.391659 8.158384 2.425318 0.000000 21 C 3.772634 4.310119 6.819702 4.535273 4.997991 22 C 6.660695 7.300356 1.373671 8.012946 8.565590 23 C 2.368875 2.386548 8.652949 1.387192 1.386349 24 C 7.919119 7.804677 1.470249 9.270526 9.173224 25 C 4.906481 4.347572 7.244447 5.580347 5.081653 26 C 9.131511 9.162843 2.511222 10.497204 10.528116 27 C 8.119842 7.586290 2.481791 9.421682 8.957760 28 C 10.327333 10.157475 3.780515 11.685586 11.535755 29 C 9.440865 8.754898 3.761808 10.725669 10.116025 30 C 10.472157 9.980747 4.273628 11.795536 11.354854 31 C 11.817615 11.198491 5.702536 13.126578 12.562909 32 H 2.737812 3.852681 4.308258 3.967775 4.819497 33 H 4.139409 4.492976 3.621491 5.471790 5.749716 34 H 2.892848 4.124284 4.785871 4.170156 5.119153 35 H 4.558335 3.845877 4.094046 5.577586 4.996429 36 H 3.360596 3.004558 5.346428 4.142156 3.846491 37 H 4.537138 4.632763 4.297250 5.498589 5.577166 38 H 4.025051 2.907096 4.932016 5.081115 4.227578 39 H 3.352009 1.084122 6.617006 3.867574 2.148942 40 H 2.153087 3.866879 8.653923 1.083413 3.411474 41 H 3.842945 2.165854 8.927951 3.401117 1.084136 42 H 3.703214 4.801667 7.094242 4.393773 5.368807 43 H 7.579168 8.339955 2.219923 8.920472 9.591741 44 H 5.793663 4.898983 7.948156 6.364117 5.539941 45 H 9.254689 9.554371 2.745138 10.622884 10.893854 46 H 7.357638 6.626985 2.668642 8.614465 7.986794 47 H 11.258445 11.187371 4.656317 12.625513 12.564439 48 H 9.780615 8.837302 4.629377 11.010711 10.165227 21 22 23 24 25 21 C 0.000000 22 C 6.876058 0.000000 23 C 5.074370 8.852853 0.000000 24 C 7.807305 2.539183 9.807548 0.000000 25 C 2.089989 7.664014 5.633155 7.931100 0.000000 26 C 8.857540 3.028890 11.109292 1.403407 9.055330 27 C 7.959933 3.776133 9.767382 1.402966 7.727317 28 C 9.890823 4.412204 12.214033 2.425589 9.874585 29 C 9.092750 4.958530 11.001987 2.426150 8.667550 30 C 10.002480 5.219981 12.171263 2.803588 9.702628 31 C 11.226224 6.625265 13.441896 4.232515 10.775872 32 H 4.949761 4.212972 4.839808 5.688339 6.038380 33 H 3.201038 3.825152 6.132875 4.644754 3.870423 34 H 2.647865 4.608331 5.110553 6.047325 4.137316 35 H 6.405349 4.866737 5.734110 4.896916 6.522897 36 H 6.153004 5.780635 4.322029 6.396557 6.580615 37 H 7.008920 4.632481 5.936307 5.357763 7.592066 38 H 3.678627 5.670107 5.130264 5.620837 3.142099 39 H 4.691705 7.284526 3.373670 7.428733 4.286436 40 H 5.047133 8.512255 2.162488 9.984566 6.328897 41 H 5.782097 9.438672 2.145068 9.846802 5.547995 42 H 1.081162 6.943805 5.169046 8.197465 3.149571 43 H 7.612983 1.080625 9.823997 2.948893 8.470649 44 H 3.135564 8.482644 6.224642 8.493418 1.081425 45 H 9.018299 2.732808 11.353063 2.164994 9.443541 46 H 7.349785 4.039775 8.862202 2.146717 7.009664 47 H 10.747392 5.072644 13.204408 3.408809 10.791846 48 H 9.412821 5.900178 11.155090 3.409571 8.759555 26 27 28 29 30 26 C 0.000000 27 C 2.414645 0.000000 28 C 1.385032 2.789016 0.000000 29 C 2.789528 1.385930 2.427057 0.000000 30 C 2.412596 2.412175 1.403038 1.401926 0.000000 31 C 3.718510 3.719275 2.452960 2.453383 1.428928 32 H 6.808966 6.141072 8.076831 7.520279 8.393538 33 H 5.728043 4.950218 6.828422 6.188212 7.031972 34 H 7.077004 6.503556 8.295357 7.810462 8.624989 35 H 6.233008 4.687598 7.173770 5.874198 7.025112 36 H 7.689545 6.365634 8.749014 7.606008 8.717908 37 H 6.515043 5.552739 7.613373 6.804244 7.744764 38 H 6.946740 5.272213 7.800391 6.347710 7.544342 39 H 8.816535 7.031006 9.703323 8.107184 9.392752 40 H 11.152270 10.244352 12.389601 11.575758 12.589524 41 H 11.226986 9.501066 12.161943 10.581631 11.873423 42 H 9.178893 8.511843 10.292681 9.700635 10.535511 43 H 2.922155 4.322103 4.258062 5.322865 5.301340 44 H 9.616422 8.138958 10.323315 8.956797 10.024873 45 H 1.084990 3.404577 2.130729 3.874414 3.389131 46 H 3.393177 1.084172 3.873111 2.147856 3.398648 47 H 2.147146 3.873775 1.084769 3.409584 2.159088 48 H 3.874405 2.148446 3.409751 1.084885 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.793960 0.000000 33 H 8.349028 3.256527 0.000000 34 H 9.985830 2.608669 1.779502 0.000000 35 H 8.267140 3.059471 4.256141 4.744411 0.000000 36 H 9.997377 2.498535 4.714470 4.530104 1.776285 37 H 9.054345 2.476071 4.852588 4.878244 1.774328 38 H 8.711103 4.034414 2.594948 3.459818 3.484739 39 H 10.541770 4.311300 4.529525 4.582528 3.539375 40 H 13.947317 4.493942 6.149486 4.651063 6.448483 41 H 13.018657 5.798590 6.603184 6.119264 5.557028 42 H 11.805516 4.913556 3.584982 2.548526 6.841105 43 H 6.636019 5.145929 4.666633 5.390527 5.923060 44 H 11.000516 6.969626 4.764836 5.189479 7.118078 45 H 4.581728 6.841398 5.923058 7.091260 6.700138 46 H 4.598300 5.573349 4.471716 6.002641 3.826942 47 H 2.675046 8.954768 7.712424 9.131849 8.194324 48 H 2.675921 8.049306 6.684514 8.337944 6.089168 36 37 38 39 40 36 H 0.000000 37 H 1.772540 0.000000 38 H 3.985792 4.817972 0.000000 39 H 3.157645 4.701768 2.420108 0.000000 40 H 4.946639 6.144590 6.059085 4.950895 0.000000 41 H 4.515247 6.283022 4.776675 2.500028 4.299856 42 H 6.419872 7.186314 4.509425 5.359069 4.686891 43 H 6.815869 5.592817 6.665348 8.345631 9.351542 44 H 7.264476 8.337965 3.666654 4.672670 7.147713 45 H 8.001670 6.730149 7.468429 9.320088 11.188871 46 H 5.532925 4.937485 4.369328 6.015293 9.489756 47 H 9.735626 8.528671 8.827907 10.759915 13.291463 48 H 7.850662 7.215321 6.439035 8.083504 11.918823 41 42 43 44 45 41 H 0.000000 42 H 6.242441 0.000000 43 H 10.484033 7.608007 0.000000 44 H 5.817723 4.166512 9.291374 0.000000 45 H 11.664310 9.216774 2.260190 10.087430 0.000000 46 H 8.483382 7.966106 4.792685 7.396455 4.297235 47 H 13.212438 11.101634 4.707367 11.247537 2.453537 48 H 10.526536 10.110303 6.344626 8.929465 4.959265 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.480896 4.305207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739722 0.0625274 0.0595476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3761020814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000004 -0.000060 0.000058 Rot= 1.000000 -0.000050 -0.000006 0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1347 327. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610624 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006693 -0.000002147 -0.000013916 2 9 -0.000000315 -0.000000581 -0.000005334 3 9 0.000006770 0.000001001 0.000003962 4 8 0.000016406 0.000001523 -0.000003895 5 7 0.000020513 -0.000002188 0.000009345 6 7 0.000013817 0.000000122 -0.000010500 7 7 0.000005872 -0.000009861 -0.000009442 8 7 -0.000004230 -0.000000082 0.000002925 9 7 0.000001923 0.000005813 -0.000002557 10 6 -0.000010112 -0.000001059 0.000009475 11 6 -0.000003078 -0.000007069 -0.000004123 12 6 -0.000004011 0.000003649 0.000006670 13 6 0.000001299 0.000004562 -0.000020450 14 6 0.000001861 -0.000004490 -0.000009845 15 6 -0.000003366 -0.000002975 0.000027090 16 6 -0.000017282 -0.000006098 0.000016019 17 6 0.000002915 0.000000467 0.000004596 18 6 -0.000019142 -0.000002440 -0.000007184 19 6 0.000021021 -0.000000041 0.000015791 20 6 -0.000007120 0.000000179 0.000004659 21 6 -0.000012219 0.000000138 -0.000007804 22 6 0.000009900 -0.000000998 0.000003924 23 6 -0.000007911 0.000005820 -0.000020371 24 6 0.000007145 0.000001603 0.000003217 25 6 -0.000009696 0.000001930 0.000026878 26 6 0.000007052 -0.000001526 0.000002966 27 6 0.000000018 0.000005141 -0.000018568 28 6 -0.000002358 -0.000005020 0.000011073 29 6 -0.000003733 0.000000279 0.000001932 30 6 0.000002202 0.000007259 -0.000011663 31 6 -0.000008062 -0.000007582 0.000005618 32 1 0.000003721 0.000001801 -0.000002560 33 1 0.000000151 -0.000004405 -0.000002482 34 1 0.000001040 0.000001815 0.000000769 35 1 0.000000141 0.000002722 -0.000001835 36 1 0.000001801 0.000003697 -0.000000311 37 1 -0.000002923 0.000003101 -0.000001608 38 1 -0.000007311 0.000003712 -0.000000949 39 1 0.000001195 0.000002206 0.000001119 40 1 -0.000003613 -0.000001900 -0.000001615 41 1 -0.000001701 0.000003064 -0.000000924 42 1 0.000002959 0.000002698 0.000003010 43 1 0.000001600 -0.000004558 -0.000002766 44 1 0.000001633 -0.000001240 0.000004918 45 1 0.000000192 -0.000001177 -0.000003191 46 1 0.000002338 0.000001164 0.000001579 47 1 0.000001188 -0.000001135 -0.000000839 48 1 -0.000001797 0.000003107 -0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027090 RMS 0.000007549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014263 RMS 0.000003621 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= -3.11D-08 DEPred=-2.49D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.04D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00282 0.00343 0.00427 0.00715 Eigenvalues --- 0.00749 0.00975 0.01288 0.01469 0.01498 Eigenvalues --- 0.01751 0.01795 0.01978 0.01987 0.02050 Eigenvalues --- 0.02062 0.02125 0.02132 0.02161 0.02167 Eigenvalues --- 0.02172 0.02172 0.02190 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02269 0.02280 Eigenvalues --- 0.02441 0.02472 0.02504 0.02895 0.03244 Eigenvalues --- 0.03876 0.04852 0.04938 0.05369 0.05605 Eigenvalues --- 0.05690 0.05742 0.05892 0.06244 0.06672 Eigenvalues --- 0.06866 0.08154 0.08529 0.09351 0.12824 Eigenvalues --- 0.14614 0.15768 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16064 0.16132 0.16223 0.16522 0.17066 Eigenvalues --- 0.17833 0.18898 0.19685 0.21985 0.22233 Eigenvalues --- 0.22625 0.22819 0.23503 0.23998 0.24032 Eigenvalues --- 0.24378 0.24704 0.24852 0.24981 0.25013 Eigenvalues --- 0.25149 0.25526 0.25814 0.25890 0.26574 Eigenvalues --- 0.26916 0.27713 0.28421 0.29290 0.30755 Eigenvalues --- 0.31872 0.32929 0.33577 0.34384 0.34443 Eigenvalues --- 0.34480 0.34539 0.34659 0.34819 0.35091 Eigenvalues --- 0.35398 0.35401 0.35459 0.35481 0.35536 Eigenvalues --- 0.35542 0.35612 0.35806 0.35903 0.36020 Eigenvalues --- 0.37119 0.41463 0.41645 0.42033 0.42486 Eigenvalues --- 0.42659 0.43004 0.44702 0.45335 0.46322 Eigenvalues --- 0.46478 0.46657 0.47359 0.47516 0.47562 Eigenvalues --- 0.48336 0.48473 0.49093 0.51334 0.52732 Eigenvalues --- 0.52959 0.54183 0.55701 0.57074 0.62298 Eigenvalues --- 0.63252 0.70159 1.27352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.38845169D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50940 -0.50940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067700 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30847 -0.00001 -0.00004 -0.00003 -0.00008 3.30840 R2 3.23648 0.00001 0.00001 0.00001 0.00002 3.23650 R3 2.55642 -0.00001 -0.00000 -0.00001 -0.00001 2.55641 R4 2.53308 -0.00001 0.00001 -0.00001 0.00000 2.53309 R5 2.65537 0.00001 0.00001 0.00002 0.00004 2.65540 R6 1.84673 0.00000 0.00000 0.00000 0.00001 1.84674 R7 2.55348 -0.00000 0.00002 -0.00000 0.00002 2.55349 R8 2.73910 -0.00001 0.00000 -0.00002 -0.00001 2.73909 R9 2.53691 0.00001 -0.00001 0.00001 -0.00000 2.53690 R10 2.45361 0.00001 -0.00000 0.00001 0.00001 2.45362 R11 2.60269 -0.00001 -0.00001 -0.00001 -0.00002 2.60267 R12 2.50162 0.00001 0.00000 0.00001 0.00001 2.50163 R13 2.50162 -0.00001 -0.00000 -0.00001 -0.00001 2.50162 R14 2.55747 -0.00001 -0.00001 -0.00001 -0.00002 2.55745 R15 2.19815 0.00000 -0.00001 0.00000 -0.00000 2.19815 R16 2.95217 0.00000 -0.00002 0.00001 -0.00001 2.95216 R17 2.92380 0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90091 0.00000 0.00001 -0.00000 0.00001 2.90092 R19 2.89346 0.00000 0.00001 0.00000 0.00001 2.89347 R20 2.84531 0.00000 0.00001 0.00001 0.00001 2.84532 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05961 -0.00000 0.00001 -0.00000 0.00000 2.05962 R24 2.63757 0.00001 0.00001 0.00002 0.00003 2.63760 R25 2.64005 -0.00000 -0.00002 -0.00001 -0.00002 2.64003 R26 2.06152 0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61780 -0.00001 0.00000 -0.00002 -0.00002 2.61778 R30 2.62985 0.00000 0.00001 0.00001 0.00002 2.62987 R31 2.04869 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59586 0.00000 0.00001 0.00000 0.00001 2.59587 R33 2.77837 0.00001 0.00001 0.00001 0.00002 2.77839 R34 2.62141 0.00001 -0.00000 0.00002 0.00002 2.62143 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61982 -0.00001 -0.00001 -0.00001 -0.00002 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04310 -0.00000 0.00000 -0.00000 0.00000 2.04310 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65206 0.00000 0.00000 0.00000 0.00001 2.65206 R41 2.65122 0.00001 -0.00000 0.00001 0.00001 2.65123 R42 2.04360 -0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61733 -0.00001 -0.00001 -0.00001 -0.00002 2.61731 R44 2.05033 -0.00000 0.00001 -0.00000 0.00000 2.05034 R45 2.61903 -0.00001 0.00000 -0.00001 -0.00000 2.61903 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00001 2.04878 R47 2.65136 0.00001 0.00000 0.00001 0.00001 2.65137 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00001 0.00000 -0.00001 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00001 2.05014 R51 2.70028 -0.00001 0.00001 -0.00001 -0.00000 2.70028 A1 1.56258 -0.00000 0.00001 0.00000 0.00001 1.56259 A2 1.87083 -0.00000 0.00000 -0.00001 -0.00000 1.87083 A3 2.09748 0.00000 -0.00002 -0.00000 -0.00002 2.09746 A4 1.90994 -0.00000 0.00000 0.00000 0.00001 1.90995 A5 2.27534 -0.00000 0.00001 -0.00001 0.00000 2.27534 A6 1.95756 -0.00000 0.00001 -0.00001 -0.00000 1.95756 A7 1.79318 -0.00001 0.00000 -0.00003 -0.00002 1.79316 A8 1.79139 -0.00001 0.00002 -0.00003 -0.00000 1.79139 A9 1.87345 -0.00000 -0.00001 0.00000 -0.00000 1.87345 A10 1.90506 -0.00000 -0.00001 -0.00004 -0.00004 1.90502 A11 1.93190 0.00000 -0.00000 -0.00000 -0.00000 1.93190 A12 1.91903 0.00000 0.00001 0.00003 0.00004 1.91908 A13 1.90772 -0.00000 0.00001 -0.00000 0.00001 1.90773 A14 1.92598 0.00000 -0.00001 0.00001 -0.00000 1.92598 A15 1.94159 -0.00000 -0.00001 -0.00000 -0.00001 1.94158 A16 1.97172 0.00000 0.00001 0.00001 0.00002 1.97175 A17 1.85480 -0.00000 0.00002 -0.00001 0.00001 1.85481 A18 1.91953 -0.00000 0.00002 -0.00000 0.00002 1.91954 A19 1.90033 0.00000 -0.00001 0.00001 -0.00000 1.90033 A20 1.87226 -0.00000 -0.00003 -0.00000 -0.00004 1.87222 A21 1.94733 -0.00000 0.00002 -0.00006 -0.00003 1.94730 A22 1.89245 0.00000 -0.00001 0.00002 0.00001 1.89246 A23 1.87724 -0.00000 -0.00000 0.00000 0.00000 1.87724 A24 1.89499 -0.00000 0.00000 -0.00003 -0.00003 1.89497 A25 1.94476 0.00000 -0.00002 0.00005 0.00003 1.94479 A26 1.90611 0.00000 0.00000 0.00002 0.00002 1.90613 A27 2.14891 -0.00001 -0.00002 -0.00002 -0.00004 2.14887 A28 2.10537 0.00000 0.00001 0.00001 0.00002 2.10539 A29 2.02889 0.00000 0.00001 0.00001 0.00002 2.02891 A30 1.92460 -0.00000 -0.00002 0.00000 -0.00001 1.92458 A31 1.93104 -0.00000 -0.00001 -0.00001 -0.00001 1.93103 A32 1.92014 -0.00000 0.00001 -0.00001 0.00000 1.92014 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A34 1.89651 0.00000 0.00001 0.00001 0.00002 1.89653 A35 1.89105 0.00000 0.00000 0.00000 0.00001 1.89105 A36 1.98154 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0.00000 1.92763 A55 2.14420 -0.00000 0.00003 0.00000 0.00003 2.14423 A56 2.21134 -0.00001 -0.00002 -0.00002 -0.00003 2.21130 A57 1.92310 -0.00000 -0.00001 -0.00001 -0.00002 1.92308 A58 2.10644 0.00000 0.00000 0.00001 0.00001 2.10645 A59 2.25363 0.00000 0.00001 0.00000 0.00001 2.25365 A60 2.06923 -0.00000 -0.00001 -0.00001 -0.00002 2.06920 A61 2.08536 0.00000 -0.00000 0.00001 0.00001 2.08537 A62 2.12859 0.00000 0.00001 0.00000 0.00001 2.12861 A63 2.12594 -0.00001 0.00002 -0.00001 0.00001 2.12595 A64 2.08508 0.00000 -0.00001 0.00000 -0.00000 2.08508 A65 2.07216 0.00000 -0.00001 0.00001 -0.00000 2.07216 A66 2.00260 0.00001 -0.00001 0.00003 0.00002 2.00262 A67 2.12286 -0.00001 0.00001 -0.00003 -0.00002 2.12284 A68 2.15772 -0.00000 0.00001 -0.00001 0.00000 2.15772 A69 2.10987 -0.00000 0.00000 -0.00000 0.00000 2.10987 A70 2.10114 0.00000 0.00002 0.00000 0.00002 2.10116 A71 2.07216 0.00000 -0.00002 0.00000 -0.00002 2.07214 A72 2.11011 -0.00000 0.00000 -0.00001 -0.00000 2.11010 A73 2.07311 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0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 -0.00031 0.00000 -0.00001 0.00000 -0.00001 -0.00033 D117 -0.00073 0.00000 0.00001 -0.00000 0.00001 -0.00072 D118 -3.14108 0.00000 -0.00002 0.00000 -0.00002 -3.14110 D119 3.13760 0.00000 0.00006 -0.00000 0.00006 3.13765 D120 -0.00275 0.00000 0.00003 0.00000 0.00003 -0.00272 D121 0.00155 -0.00000 -0.00003 0.00000 -0.00002 0.00152 D122 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D123 -3.14122 0.00000 -0.00002 0.00000 -0.00001 -3.14124 D124 -0.00088 -0.00000 0.00001 -0.00000 0.00001 -0.00087 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004175 0.000006 NO RMS Displacement 0.000677 0.000004 NO Predicted change in Energy=-1.194225D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748517 -1.719520 2.571739 2 9 0 -3.568797 -1.115062 1.744082 3 9 0 -7.012305 -1.112279 -1.423734 4 8 0 -0.871167 0.270144 -1.267117 5 7 0 -2.117978 2.042410 0.710377 6 7 0 1.546716 -1.022864 0.238550 7 7 0 -1.809322 2.736173 -0.407345 8 7 0 -3.470559 3.764818 0.717737 9 7 0 8.643322 0.966953 -1.664422 10 6 0 -1.558220 -0.216722 -0.142197 11 6 0 -0.888788 -1.568797 0.263107 12 6 0 -1.428058 0.804142 1.013113 13 6 0 -3.036866 -0.461885 -0.473915 14 6 0 -0.806124 -2.526230 -0.928923 15 6 0 0.475483 -1.389108 0.874291 16 6 0 -3.968712 -0.895098 0.470609 17 6 0 -3.518157 -0.262094 -1.770131 18 6 0 2.648845 -0.973612 1.063035 19 6 0 -5.305070 -1.120633 0.183805 20 6 0 -4.850884 -0.475171 -2.109511 21 6 0 -3.109800 2.667506 1.364421 22 6 0 2.401563 -1.319918 2.369140 23 6 0 -5.723787 -0.901311 -1.120381 24 6 0 3.943541 -0.566182 0.497857 25 6 0 -2.650684 3.757068 -0.358966 26 6 0 5.123818 -0.594980 1.256590 27 6 0 4.009445 -0.134815 -0.835526 28 6 0 6.332490 -0.201651 0.706416 29 6 0 5.213346 0.260227 -1.397097 30 6 0 6.384781 0.230038 -0.627543 31 6 0 7.629685 0.636169 -1.199470 32 1 0 -1.532241 -2.011996 1.029343 33 1 0 -0.368525 1.026709 1.163326 34 1 0 -1.847140 0.412328 1.939793 35 1 0 -0.149644 -2.116590 -1.697892 36 1 0 -1.796685 -2.690069 -1.360902 37 1 0 -0.407341 -3.491617 -0.606485 38 1 0 -1.060552 1.226837 -1.329513 39 1 0 -2.812535 0.062807 -2.526345 40 1 0 -5.990984 -1.455140 0.952838 41 1 0 -5.211338 -0.316729 -3.119620 42 1 0 -3.524933 2.298133 2.291859 43 1 0 3.084683 -1.357768 3.205597 44 1 0 -2.663638 4.518195 -1.127079 45 1 0 5.105585 -0.933414 2.287288 46 1 0 3.098389 -0.113369 -1.422841 47 1 0 7.239029 -0.228830 1.301545 48 1 0 5.253193 0.593611 -2.428723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437295 0.000000 3 F 8.750024 4.678976 0.000000 4 O 4.617246 4.273561 6.296761 0.000000 5 N 5.082674 3.625334 6.201688 2.933589 0.000000 6 N 2.562464 5.333255 8.719406 3.128109 4.800886 7 N 5.938912 4.749358 6.550929 2.775003 1.351250 8 N 7.163511 4.987611 6.396557 4.786359 2.190028 9 N 9.353617 12.848679 15.794930 9.548241 11.072572 10 C 3.865862 2.899566 5.673747 1.405178 2.478686 11 C 2.834302 3.095418 6.367990 2.392404 3.840803 12 C 3.679085 2.966551 6.387074 2.407225 1.449463 13 C 5.018643 2.372573 4.138754 2.419770 2.918629 14 C 3.914374 4.094962 6.384417 2.817501 5.027994 15 C 1.750728 4.145821 7.837380 3.025263 4.304442 16 C 5.229404 1.352793 3.591541 3.737949 3.480180 17 C 6.259427 3.616602 3.612738 2.746426 3.663899 18 C 2.538466 6.256429 9.977027 4.400798 5.651845 19 C 6.535045 2.334339 2.344974 4.868154 4.521025 20 C 7.403769 4.111373 2.355407 4.135609 4.664628 21 C 5.965754 3.829182 6.106564 4.205213 1.342472 22 C 1.712684 6.006485 10.151351 5.144067 5.872222 23 C 7.496128 3.590936 1.340452 4.994172 5.001902 24 C 3.979868 7.634761 11.136485 5.195767 6.602418 25 C 7.080722 5.385479 6.623293 4.018714 2.089814 26 C 4.705047 8.721794 12.439342 6.561813 7.726434 27 C 4.975378 8.065049 11.080632 4.916364 6.683968 28 C 6.079812 9.997328 13.544385 7.483990 8.743354 29 C 6.293310 9.427856 12.302481 6.085910 7.833641 30 C 6.767839 10.320253 13.487685 7.284192 8.796114 31 C 8.192787 11.710564 14.747720 8.508998 10.032047 32 H 2.768824 2.337286 6.071095 3.304378 4.108897 33 H 3.282253 3.894380 7.443653 2.594628 2.073016 34 H 3.417831 2.309832 6.349541 3.355147 2.059607 35 H 4.381108 4.953873 6.941176 2.530348 5.193397 36 H 4.783899 3.906655 5.449409 3.102940 5.175884 37 H 3.818041 4.600868 7.067864 3.847391 5.940190 38 H 5.212822 4.606818 6.395601 0.977252 2.438126 39 H 6.469022 4.493980 4.498294 2.323263 3.857150 40 H 6.936254 2.570742 2.609358 5.841005 5.224157 41 H 8.359382 5.195274 2.598541 4.755341 5.459239 42 H 5.872159 3.457149 6.131746 4.880730 2.132136 43 H 2.447511 6.816431 11.110362 6.189024 6.697388 44 H 8.014558 6.387210 7.120474 4.612863 3.131055 45 H 4.436543 8.693272 12.674657 7.057189 7.970071 46 H 4.904925 7.448769 10.159919 3.991079 6.033944 47 H 6.779550 10.853126 14.536442 8.521871 9.646843 48 H 7.116691 9.907541 12.424271 6.241934 8.141690 6 7 8 9 10 6 N 0.000000 7 N 5.080406 0.000000 8 N 6.951587 2.254690 0.000000 9 N 7.611997 10.675587 12.658943 0.000000 10 C 3.230397 2.975390 4.499910 10.382183 0.000000 11 C 2.496063 4.453050 5.943036 10.050200 1.562215 12 C 3.575917 2.428128 3.608969 10.422495 1.547206 13 C 4.672422 3.426204 4.412838 11.827328 1.535101 14 C 3.026378 5.382503 7.027658 10.101254 2.553118 15 C 1.298401 4.886805 6.492974 8.871849 2.558063 16 C 5.521786 4.315078 4.692978 12.926291 2.578021 17 C 5.501501 3.710379 4.733685 12.223883 2.548250 18 C 1.377275 5.983291 7.747196 6.865754 4.441268 19 C 6.852703 5.238766 5.245774 14.224331 3.868102 20 C 6.836859 4.739325 5.279786 13.578344 3.844314 21 C 6.047277 2.198889 1.323798 12.255679 3.605006 22 C 2.314825 6.472426 7.941252 7.775537 4.817026 23 C 7.397411 5.390987 5.498042 14.498283 4.333295 24 C 2.453684 6.694801 8.589225 5.395730 5.549880 25 C 6.389284 1.323804 1.353345 11.706560 4.126920 26 C 3.743681 7.869796 9.652021 4.833100 6.837348 27 C 2.829717 6.502612 8.577308 4.834644 5.611266 28 C 4.878209 8.726991 10.575102 3.510905 7.936226 29 C 4.214954 7.511843 9.600254 3.512216 6.903359 30 C 5.072154 8.571611 10.556144 2.592137 7.970346 31 C 6.467055 9.702182 11.691003 1.163211 9.287780 32 H 3.329221 4.968497 6.101292 10.939497 2.143873 33 H 2.953660 2.732246 4.161539 9.445270 2.160066 34 H 4.058604 3.303141 3.920217 11.106205 2.194051 35 H 2.797085 5.288606 7.173193 9.318027 2.830861 36 H 4.064007 5.509404 6.984852 11.066151 2.767590 37 H 3.259933 6.386750 7.987034 10.144584 3.502146 38 H 3.783890 1.920715 4.054715 9.713129 1.934233 39 H 5.275073 3.555768 4.966080 11.523760 2.708432 40 H 7.583799 6.074826 5.801360 15.062521 4.730981 41 H 7.579395 5.315107 5.866400 13.989891 4.713843 42 H 6.400526 3.228142 2.152204 12.864317 4.014609 43 H 3.358701 7.332461 8.683406 7.747250 5.836631 44 H 7.091922 2.103206 2.149893 11.863702 4.960986 45 H 4.107417 8.279061 9.903894 5.634092 7.128979 46 H 2.448487 5.765132 7.922972 5.654356 4.830604 47 H 5.844901 9.673892 11.444882 3.492692 8.914939 48 H 4.844100 7.652167 9.801051 3.495214 7.230504 11 12 13 14 15 11 C 0.000000 12 C 2.546402 0.000000 13 C 2.526399 2.530285 0.000000 14 C 1.531158 3.905084 3.073233 0.000000 15 C 1.505679 2.907419 3.874790 2.487397 0.000000 16 C 3.159566 3.104295 1.395756 3.823773 4.489751 17 C 3.571429 3.640304 1.397044 3.631675 4.920598 18 C 3.675456 4.447925 5.911970 4.279641 2.220757 19 C 4.439672 4.407236 2.451794 4.842972 5.827833 20 C 4.745896 4.806574 2.442542 4.686225 6.173211 21 C 4.908365 2.534521 3.630136 6.127091 5.436046 22 C 3.914553 4.584369 6.196426 4.756224 2.439087 23 C 5.073144 5.090545 2.798313 5.182704 6.530513 24 C 4.940825 5.567527 7.048496 5.332618 3.584179 25 C 5.644120 3.478101 4.238150 6.573210 6.146297 26 C 6.171448 6.704021 8.343209 6.608360 4.731154 27 C 5.220726 5.819411 7.063160 5.377480 4.121361 28 C 7.362912 7.831462 9.446996 7.683607 5.978526 29 C 6.583133 7.086127 8.333049 6.649628 5.506983 30 C 7.545454 8.003861 9.448269 7.706943 6.308482 31 C 8.919944 9.325580 10.747440 9.013149 7.719122 32 H 1.094338 2.818112 2.631830 2.150927 2.107838 33 H 2.796018 1.093028 3.466484 4.146369 2.575279 34 H 2.766690 1.089901 2.829431 4.236551 3.126507 35 H 2.166086 4.185041 3.545732 1.090910 2.745203 36 H 2.172310 4.240441 2.699925 1.093005 3.442577 37 H 2.164536 4.703032 4.013883 1.093146 2.718937 38 H 3.222035 2.408657 2.736722 3.782951 3.749577 39 H 3.760847 3.872224 2.130280 3.644249 4.948075 40 H 5.149860 5.091983 3.427681 5.618810 6.467281 41 H 5.629827 5.713934 3.427704 5.393232 7.031447 42 H 5.100808 2.874733 3.937692 6.406234 5.622150 43 H 4.948864 5.463120 7.198248 5.796373 3.499128 44 H 6.491085 4.461083 5.036578 7.287904 6.982535 45 H 6.358737 6.879761 8.610812 6.915879 4.862311 46 H 4.567086 5.221534 6.217980 4.616392 3.712676 47 H 8.302727 8.733191 10.430752 8.658956 6.875635 48 H 7.045984 7.518621 8.582565 6.978405 6.137393 16 17 18 19 20 16 C 0.000000 17 C 2.371625 0.000000 18 C 6.644485 6.823855 0.000000 19 C 1.385271 2.783525 8.003713 0.000000 20 C 2.758910 1.391668 8.158395 2.425326 0.000000 21 C 3.772105 4.309840 6.819866 4.534651 4.997599 22 C 6.660727 7.300386 1.373677 8.012964 8.565623 23 C 2.368877 2.386540 8.652947 1.387202 1.386338 24 C 7.919133 7.804689 1.470260 9.270537 9.173252 25 C 4.905919 4.347132 7.244752 5.579635 5.081057 26 C 9.131371 9.162728 2.511239 10.497089 10.528042 27 C 8.120037 7.586466 2.481803 9.421839 8.957918 28 C 10.327209 10.157371 3.780522 11.685481 11.535688 29 C 9.441042 8.755062 3.761818 10.725814 10.116178 30 C 10.472186 9.980776 4.273646 11.795559 11.354898 31 C 11.817646 11.198523 5.702552 13.126602 12.562955 32 H 2.737889 3.852671 4.308230 3.967834 4.819505 33 H 4.139389 4.492924 3.621583 5.471747 5.749665 34 H 2.892910 4.124400 4.785752 4.170220 5.119276 35 H 4.558478 3.845940 4.093978 5.577735 4.996533 36 H 3.360662 3.004329 5.346441 4.142223 3.846338 37 H 4.537114 4.632609 4.297430 5.498534 5.577016 38 H 4.024977 2.907040 4.932128 5.081012 4.227511 39 H 3.352023 1.084123 6.616984 3.867580 2.148962 40 H 2.153086 3.866884 8.653939 1.083414 3.411474 41 H 3.842964 2.165864 8.927965 3.401127 1.084136 42 H 3.702785 4.801517 7.094354 4.393261 5.368558 43 H 7.579222 8.340016 2.219933 8.920505 9.591797 44 H 5.793061 4.898457 7.948523 6.363329 5.539217 45 H 9.254440 9.554174 2.745175 10.622685 10.893718 46 H 7.358000 6.627323 2.668649 8.614755 7.987074 47 H 11.258233 11.187196 4.656327 12.625335 12.564313 48 H 9.780895 8.837565 4.629383 11.010942 10.165458 21 22 23 24 25 21 C 0.000000 22 C 6.876346 0.000000 23 C 5.073817 8.852869 0.000000 24 C 7.807515 2.539196 9.807560 0.000000 25 C 2.089975 7.664434 5.632424 7.931484 0.000000 26 C 8.857083 3.028857 11.109202 1.403410 9.055011 27 C 7.960931 3.776193 9.767520 1.402972 7.728595 28 C 9.890495 4.412184 12.213948 2.425584 9.874408 29 C 9.093720 4.958581 11.002118 2.426151 8.668828 30 C 10.002812 5.220010 12.171288 2.803595 9.703180 31 C 11.226594 6.625294 13.441923 4.232520 10.776477 32 H 4.949617 4.212937 4.839834 5.688325 6.038247 33 H 3.201131 3.825446 6.132814 4.644789 3.870463 34 H 2.647865 4.608307 5.110646 6.047202 4.137301 35 H 6.405299 4.866630 5.734238 4.896861 6.522866 36 H 6.152663 5.780641 4.321994 6.396568 6.580180 37 H 7.008748 4.632554 5.936192 5.357977 7.591923 38 H 3.678618 5.670294 5.130157 5.620956 3.142062 39 H 4.691576 7.284539 3.373669 7.428727 4.286175 40 H 5.046467 8.512288 2.162490 9.984591 6.328155 41 H 5.781760 9.438704 2.145063 9.846836 5.547430 42 H 1.081162 6.944035 5.168634 8.197613 3.149551 43 H 7.613434 1.080623 9.824031 2.948915 8.471251 44 H 3.135551 8.483123 6.223793 8.493887 1.081425 45 H 9.017254 2.732732 11.352908 2.165010 9.442616 46 H 7.351443 4.039857 8.862455 2.146719 7.011701 47 H 10.746673 5.072604 13.204262 3.408806 10.791251 48 H 9.414278 5.900244 11.155296 3.409571 8.761428 26 27 28 29 30 26 C 0.000000 27 C 2.414649 0.000000 28 C 1.385023 2.789013 0.000000 29 C 2.789525 1.385929 2.427052 0.000000 30 C 2.412600 2.412177 1.403045 1.401922 0.000000 31 C 3.718512 3.719276 2.452969 2.453382 1.428926 32 H 6.809016 6.140995 8.076857 7.520209 8.393523 33 H 5.727513 4.950876 6.827975 6.188744 7.032001 34 H 7.076419 6.503949 8.294851 7.810790 8.624904 35 H 6.233271 4.687123 7.173964 5.873789 7.025028 36 H 7.689866 6.365256 8.749258 7.605662 8.717868 37 H 6.515771 5.552348 7.613994 6.803934 7.744939 38 H 6.946465 5.272854 7.800170 6.348283 7.544491 39 H 8.816404 7.031168 9.703204 8.107338 9.392765 40 H 11.152174 10.244515 12.389511 11.575910 12.589559 41 H 11.226936 9.501211 12.161898 10.581776 11.873473 42 H 9.178387 8.512733 10.292296 9.701494 10.535766 43 H 2.922079 4.322207 4.258024 5.322960 5.301390 44 H 9.616180 8.140365 10.323225 8.958241 10.025553 45 H 1.084992 3.404593 2.130711 3.874414 3.389130 46 H 3.393179 1.084169 3.873105 2.147855 3.398647 47 H 2.147138 3.873774 1.084772 3.409580 2.159092 48 H 3.874406 2.148439 3.409754 1.084889 2.157992 31 32 33 34 35 31 C 0.000000 32 H 9.793941 0.000000 33 H 8.349054 3.256672 0.000000 34 H 9.985755 2.608722 1.779513 0.000000 35 H 8.267047 3.059465 4.256150 4.744436 0.000000 36 H 9.997318 2.498597 4.714425 4.530121 1.776284 37 H 9.054503 2.476007 4.852732 4.878252 1.774338 38 H 8.711258 4.034444 2.594841 3.459842 3.484819 39 H 10.541788 4.311250 4.529455 4.582635 3.539363 40 H 13.947353 4.494034 6.149466 4.651124 6.448655 41 H 13.018712 5.798585 6.603127 6.119396 5.557117 42 H 11.805805 4.913450 3.585110 2.548568 6.841087 43 H 6.636072 5.145880 4.667039 5.390583 5.922912 44 H 11.001267 6.969477 4.764869 5.189462 7.118031 45 H 4.581720 6.841527 5.922099 7.090287 6.700671 46 H 4.598298 5.573215 4.472978 6.003493 3.825999 47 H 2.675053 8.954828 7.711703 9.131096 8.194678 48 H 2.675928 8.049194 6.685365 8.338557 6.088510 36 37 38 39 40 36 H 0.000000 37 H 1.772542 0.000000 38 H 3.985603 4.818015 0.000000 39 H 3.157298 4.701569 2.420086 0.000000 40 H 4.946776 6.144575 6.058985 4.950901 0.000000 41 H 4.515050 6.282846 4.776621 2.500056 4.299854 42 H 6.419631 7.186166 4.509455 5.359038 4.686304 43 H 6.815841 5.592808 6.665612 8.345680 9.351585 44 H 7.263976 8.337805 3.666593 4.672323 7.146889 45 H 8.002278 6.731320 7.467876 9.319879 11.188691 46 H 5.532176 4.936511 4.370543 6.015628 9.490043 47 H 9.736039 8.529556 8.827484 10.759727 13.291301 48 H 7.850068 7.214657 6.439923 8.083764 11.919054 41 42 43 44 45 41 H 0.000000 42 H 6.242241 0.000000 43 H 10.484088 7.608388 0.000000 44 H 5.817000 4.166490 9.292051 0.000000 45 H 11.664212 9.215681 2.259958 10.086564 0.000000 46 H 8.483630 7.967605 4.792823 7.398636 4.297251 47 H 13.212345 11.100863 4.707282 11.247012 2.453510 48 H 10.526749 10.111616 6.344752 8.931565 4.959270 46 47 48 46 H 0.000000 47 H 4.957873 0.000000 48 H 2.480887 4.305212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739901 0.0625256 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3853491716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000005 -0.000028 0.000015 Rot= 1.000000 -0.000024 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1450 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3496 3066. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610626 A.U. after 6 cycles NFock= 6 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 0.000001331 -0.000003228 -0.000000298 2 9 0.000000483 -0.000001559 -0.000003043 3 9 0.000007711 0.000001650 0.000003009 4 8 0.000011626 -0.000005307 -0.000000032 5 7 0.000012077 -0.000010280 -0.000002618 6 7 0.000006184 0.000004706 -0.000011227 7 7 0.000004576 0.000003665 0.000009745 8 7 -0.000008173 0.000002312 0.000003739 9 7 0.000007688 0.000005470 -0.000004675 10 6 -0.000006026 0.000004984 -0.000003111 11 6 -0.000002576 -0.000007375 -0.000002428 12 6 -0.000003804 -0.000000924 0.000010566 13 6 0.000002624 0.000000966 -0.000001266 14 6 0.000002047 -0.000000104 -0.000004852 15 6 -0.000004280 -0.000001899 0.000007689 16 6 -0.000010245 -0.000002160 0.000002081 17 6 -0.000001184 -0.000000286 -0.000000473 18 6 -0.000006420 -0.000007805 -0.000003796 19 6 0.000015541 -0.000000717 0.000012027 20 6 0.000001520 0.000002742 0.000001887 21 6 -0.000003020 0.000005298 0.000002697 22 6 0.000001998 0.000001238 -0.000000515 23 6 -0.000013500 0.000001737 -0.000011380 24 6 0.000001507 0.000001195 0.000001509 25 6 -0.000006421 -0.000000338 0.000008927 26 6 0.000001567 -0.000003726 0.000005427 27 6 0.000001016 0.000003494 -0.000010176 28 6 0.000006698 -0.000001462 0.000005499 29 6 -0.000004221 0.000002191 -0.000004512 30 6 0.000001954 0.000003415 -0.000005550 31 6 -0.000014203 -0.000005442 0.000007671 32 1 -0.000000842 0.000002718 -0.000003806 33 1 0.000000954 -0.000004438 -0.000000104 34 1 0.000002329 0.000001697 -0.000000700 35 1 0.000000657 0.000001715 -0.000003381 36 1 0.000002255 0.000002538 -0.000000407 37 1 -0.000001231 0.000002497 -0.000002031 38 1 -0.000008544 0.000000067 0.000000712 39 1 -0.000000536 0.000002648 0.000000576 40 1 -0.000003133 -0.000001354 -0.000001784 41 1 -0.000001496 0.000002966 -0.000000553 42 1 0.000004163 -0.000001442 0.000001812 43 1 -0.000000321 -0.000003744 -0.000001573 44 1 0.000001160 -0.000000368 0.000005028 45 1 0.000000577 -0.000000443 -0.000005179 46 1 0.000001216 0.000001230 0.000001047 47 1 -0.000000223 -0.000001216 -0.000001760 48 1 -0.000001058 0.000002477 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015541 RMS 0.000004904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009716 RMS 0.000002809 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= -1.43D-08 DEPred=-1.19D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.78D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00270 0.00334 0.00459 0.00610 Eigenvalues --- 0.00762 0.00975 0.01292 0.01355 0.01494 Eigenvalues --- 0.01755 0.01797 0.01963 0.01991 0.02050 Eigenvalues --- 0.02062 0.02124 0.02131 0.02163 0.02169 Eigenvalues --- 0.02171 0.02172 0.02190 0.02203 0.02207 Eigenvalues --- 0.02229 0.02238 0.02261 0.02271 0.02280 Eigenvalues --- 0.02436 0.02477 0.02507 0.02897 0.03752 Eigenvalues --- 0.03894 0.04854 0.04998 0.05401 0.05607 Eigenvalues --- 0.05687 0.05738 0.05910 0.06278 0.06718 Eigenvalues --- 0.06983 0.08250 0.08526 0.09350 0.12676 Eigenvalues --- 0.14622 0.15739 0.15957 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16071 0.16130 0.16283 0.16531 0.17161 Eigenvalues --- 0.17886 0.18902 0.20934 0.21984 0.22231 Eigenvalues --- 0.22618 0.23023 0.23462 0.24017 0.24085 Eigenvalues --- 0.24386 0.24669 0.24869 0.24980 0.25014 Eigenvalues --- 0.25190 0.25524 0.25860 0.26095 0.26598 Eigenvalues --- 0.26943 0.27727 0.28524 0.29335 0.30920 Eigenvalues --- 0.31817 0.33043 0.33576 0.34430 0.34480 Eigenvalues --- 0.34493 0.34606 0.34781 0.34942 0.35152 Eigenvalues --- 0.35397 0.35403 0.35479 0.35500 0.35538 Eigenvalues --- 0.35612 0.35737 0.35774 0.35936 0.36109 Eigenvalues --- 0.37428 0.41502 0.41709 0.42207 0.42604 Eigenvalues --- 0.42825 0.44068 0.44772 0.45474 0.46318 Eigenvalues --- 0.46438 0.46659 0.47315 0.47516 0.47573 Eigenvalues --- 0.48347 0.48795 0.48881 0.50204 0.52878 Eigenvalues --- 0.53171 0.53622 0.55827 0.57120 0.62306 Eigenvalues --- 0.63390 0.67995 1.28187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.58096193D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.84372 -0.84372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068977 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30840 0.00000 -0.00006 0.00001 -0.00005 3.30834 R2 3.23650 -0.00000 0.00002 -0.00001 0.00001 3.23651 R3 2.55641 -0.00000 -0.00001 -0.00000 -0.00001 2.55640 R4 2.53309 -0.00001 0.00000 -0.00001 -0.00000 2.53308 R5 2.65540 0.00000 0.00003 -0.00001 0.00002 2.65543 R6 1.84674 0.00000 0.00001 -0.00000 0.00001 1.84674 R7 2.55349 -0.00000 0.00001 -0.00000 0.00001 2.55350 R8 2.73909 -0.00000 -0.00001 0.00001 -0.00000 2.73909 R9 2.53690 0.00001 -0.00000 0.00000 0.00000 2.53691 R10 2.45362 0.00001 0.00001 0.00001 0.00002 2.45364 R11 2.60267 -0.00000 -0.00002 0.00000 -0.00002 2.60266 R12 2.50163 0.00001 0.00001 0.00000 0.00001 2.50164 R13 2.50162 0.00000 -0.00001 0.00001 0.00000 2.50162 R14 2.55745 -0.00000 -0.00002 0.00000 -0.00002 2.55743 R15 2.19815 0.00001 -0.00000 0.00000 0.00000 2.19815 R16 2.95216 -0.00000 -0.00001 -0.00000 -0.00001 2.95215 R17 2.92380 0.00001 -0.00000 0.00002 0.00002 2.92381 R18 2.90092 0.00000 0.00001 -0.00000 0.00000 2.90093 R19 2.89347 -0.00000 0.00001 -0.00000 0.00001 2.89348 R20 2.84532 -0.00000 0.00001 -0.00000 0.00001 2.84533 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05962 -0.00000 0.00000 -0.00001 -0.00000 2.05961 R24 2.63760 0.00000 0.00003 -0.00000 0.00003 2.63762 R25 2.64003 0.00000 -0.00002 0.00000 -0.00002 2.64001 R26 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06548 -0.00000 -0.00000 -0.00001 -0.00001 2.06547 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61778 -0.00001 -0.00001 -0.00001 -0.00002 2.61776 R30 2.62987 -0.00000 0.00002 -0.00000 0.00001 2.62989 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59587 0.00000 0.00001 0.00000 0.00001 2.59588 R33 2.77839 0.00000 0.00002 0.00000 0.00002 2.77841 R34 2.62143 0.00001 0.00001 0.00001 0.00002 2.62145 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00002 0.00000 -0.00002 2.61978 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65206 0.00000 0.00000 0.00001 0.00001 2.65207 R41 2.65123 0.00001 0.00001 0.00001 0.00001 2.65125 R42 2.04360 -0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61731 0.00000 -0.00001 0.00000 -0.00001 2.61730 R44 2.05034 -0.00000 0.00000 -0.00001 -0.00000 2.05034 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00001 2.61902 R46 2.04878 -0.00000 -0.00000 -0.00000 -0.00001 2.04877 R47 2.65137 0.00001 0.00001 0.00000 0.00002 2.65139 R48 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64925 0.00000 -0.00001 0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00001 -0.00000 0.00000 2.05015 R51 2.70028 -0.00001 -0.00000 -0.00001 -0.00001 2.70027 A1 1.56259 -0.00000 0.00001 -0.00000 0.00001 1.56260 A2 1.87083 -0.00001 -0.00000 -0.00004 -0.00004 1.87078 A3 2.09746 0.00001 -0.00002 0.00004 0.00002 2.09749 A4 1.90995 -0.00001 0.00001 -0.00002 -0.00001 1.90994 A5 2.27534 -0.00000 0.00000 -0.00002 -0.00001 2.27533 A6 1.95756 -0.00001 -0.00000 -0.00001 -0.00001 1.95755 A7 1.79316 0.00000 -0.00002 0.00002 0.00000 1.79316 A8 1.79139 -0.00001 -0.00000 0.00000 0.00000 1.79139 A9 1.87345 -0.00000 -0.00000 -0.00002 -0.00002 1.87342 A10 1.90502 0.00000 -0.00004 0.00003 -0.00001 1.90501 A11 1.93190 -0.00000 -0.00000 0.00001 0.00001 1.93190 A12 1.91908 -0.00001 0.00003 -0.00004 -0.00001 1.91907 A13 1.90773 0.00000 0.00001 -0.00000 0.00001 1.90774 A14 1.92598 0.00000 -0.00000 0.00002 0.00002 1.92600 A15 1.94158 0.00000 -0.00001 0.00002 0.00001 1.94159 A16 1.97175 -0.00000 0.00002 -0.00003 -0.00001 1.97174 A17 1.85481 -0.00000 0.00001 -0.00002 -0.00001 1.85480 A18 1.91954 -0.00000 0.00001 -0.00001 0.00000 1.91955 A19 1.90033 0.00000 -0.00000 0.00002 0.00002 1.90035 A20 1.87222 0.00000 -0.00003 0.00002 -0.00002 1.87220 A21 1.94730 0.00001 -0.00003 0.00005 0.00002 1.94732 A22 1.89246 -0.00000 0.00001 0.00001 0.00002 1.89248 A23 1.87724 -0.00001 0.00000 -0.00002 -0.00002 1.87722 A24 1.89497 -0.00000 -0.00002 -0.00001 -0.00003 1.89493 A25 1.94479 -0.00000 0.00003 -0.00001 0.00002 1.94480 A26 1.90613 0.00000 0.00001 -0.00001 -0.00000 1.90613 A27 2.14887 -0.00000 -0.00003 0.00000 -0.00003 2.14884 A28 2.10539 0.00000 0.00002 0.00000 0.00002 2.10541 A29 2.02891 -0.00000 0.00002 -0.00000 0.00001 2.02892 A30 1.92458 0.00000 -0.00001 0.00001 -0.00000 1.92458 A31 1.93103 -0.00000 -0.00001 -0.00000 -0.00001 1.93101 A32 1.92014 -0.00000 0.00000 -0.00001 -0.00001 1.92013 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89653 0.00000 0.00002 -0.00000 0.00002 1.89655 A35 1.89105 0.00000 0.00000 -0.00000 0.00000 1.89106 A36 1.98155 0.00000 0.00001 0.00000 0.00001 1.98156 A37 2.10872 0.00000 -0.00000 0.00001 0.00001 2.10872 A38 2.19256 -0.00001 -0.00001 -0.00001 -0.00002 2.19254 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04161 0.00000 0.00002 0.00000 0.00002 2.04163 A41 2.15854 0.00000 -0.00002 0.00000 -0.00002 2.15852 A42 2.13446 0.00000 -0.00000 0.00000 -0.00000 2.13446 A43 2.05536 -0.00000 -0.00001 0.00001 -0.00000 2.05536 A44 2.09334 -0.00000 0.00001 -0.00001 0.00001 2.09334 A45 1.99997 0.00000 0.00000 0.00000 0.00001 1.99998 A46 2.07654 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20667 -0.00000 -0.00000 -0.00001 -0.00001 2.20666 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11070 0.00000 0.00001 0.00001 0.00002 2.11073 A50 2.12359 -0.00000 -0.00001 -0.00001 -0.00002 2.12356 A51 2.06695 -0.00000 -0.00001 0.00000 -0.00001 2.06694 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00001 -0.00000 0.00000 2.09480 A54 1.92763 0.00001 0.00000 0.00001 0.00001 1.92764 A55 2.14423 -0.00001 0.00003 -0.00002 0.00001 2.14424 A56 2.21130 -0.00000 -0.00003 0.00001 -0.00002 2.21129 A57 1.92308 0.00000 -0.00002 0.00000 -0.00001 1.92306 A58 2.10645 -0.00000 0.00001 -0.00001 -0.00000 2.10645 A59 2.25365 0.00000 0.00001 0.00001 0.00002 2.25367 A60 2.06920 -0.00000 -0.00002 0.00000 -0.00002 2.06919 A61 2.08537 0.00000 0.00001 0.00000 0.00001 2.08538 A62 2.12861 -0.00000 0.00001 -0.00000 0.00001 2.12862 A63 2.12595 -0.00000 0.00001 -0.00000 0.00000 2.12595 A64 2.08508 -0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07216 0.00000 -0.00000 0.00000 0.00000 2.07216 A66 2.00262 0.00000 0.00002 -0.00001 0.00000 2.00262 A67 2.12284 -0.00000 -0.00002 0.00000 -0.00001 2.12283 A68 2.15772 -0.00000 0.00000 0.00001 0.00001 2.15773 A69 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A70 2.10116 0.00000 0.00002 0.00000 0.00002 2.10118 A71 2.07214 0.00000 -0.00002 -0.00000 -0.00002 2.07212 A72 2.11010 -0.00000 -0.00000 0.00000 -0.00000 2.11010 A73 2.07311 -0.00000 -0.00000 -0.00000 -0.00000 2.07311 A74 2.09997 0.00000 0.00000 0.00000 0.00001 2.09997 A75 2.09159 -0.00000 0.00001 -0.00001 -0.00000 2.09159 A76 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A77 2.09228 0.00000 -0.00001 0.00000 -0.00000 2.09228 A78 2.09126 -0.00000 0.00001 -0.00001 0.00000 2.09126 A79 2.09994 0.00000 -0.00001 0.00000 -0.00001 2.09994 A80 2.09198 0.00000 0.00000 0.00000 0.00001 2.09199 A81 2.09137 0.00001 -0.00001 0.00001 0.00000 2.09138 A82 2.09493 -0.00000 0.00000 -0.00001 -0.00000 2.09492 A83 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09689 A84 3.14107 0.00000 0.00002 -0.00000 0.00002 3.14108 A85 3.14126 -0.00000 -0.00004 0.00001 -0.00003 3.14123 D1 0.00661 0.00000 0.00001 0.00002 0.00003 0.00663 D2 3.12081 0.00000 -0.00002 0.00005 0.00002 3.12083 D3 -0.00419 -0.00000 0.00003 -0.00005 -0.00002 -0.00421 D4 3.13363 -0.00000 0.00014 -0.00001 0.00013 3.13375 D5 -2.79862 -0.00000 -0.00011 -0.00020 -0.00031 -2.79893 D6 -0.71929 -0.00001 -0.00010 -0.00024 -0.00034 -0.71962 D7 1.40382 -0.00000 -0.00012 -0.00019 -0.00031 1.40351 D8 3.11255 -0.00000 -0.00013 -0.00010 -0.00023 3.11233 D9 -0.00061 -0.00000 0.00011 -0.00023 -0.00012 -0.00073 D10 -0.98496 -0.00000 0.00007 -0.00009 -0.00003 -0.98499 D11 1.10111 -0.00000 0.00003 -0.00007 -0.00005 1.10107 D12 -3.12281 -0.00000 0.00005 -0.00010 -0.00005 -3.12286 D13 2.12143 -0.00000 -0.00023 0.00007 -0.00016 2.12127 D14 -2.07567 -0.00000 -0.00027 0.00009 -0.00018 -2.07585 D15 -0.01641 -0.00000 -0.00024 0.00006 -0.00018 -0.01659 D16 -0.00445 0.00000 -0.00011 0.00024 0.00013 -0.00432 D17 -3.13916 0.00000 -0.00000 0.00009 0.00009 -3.13907 D18 -3.11378 0.00000 0.00016 0.00009 0.00025 -3.11353 D19 0.03469 0.00000 0.00027 -0.00006 0.00021 0.03490 D20 -0.00704 0.00000 -0.00005 0.00003 -0.00002 -0.00706 D21 -3.11969 0.00000 -0.00001 -0.00001 -0.00002 -3.11971 D22 0.00377 -0.00000 0.00008 -0.00007 0.00001 0.00378 D23 -3.13431 -0.00000 -0.00002 -0.00001 -0.00003 -3.13434 D24 0.00553 0.00000 -0.00008 0.00015 0.00007 0.00561 D25 -3.14085 0.00000 -0.00004 0.00006 0.00003 -3.14082 D26 0.00726 -0.00000 0.00005 -0.00013 -0.00008 0.00719 D27 -3.14154 -0.00000 -0.00006 0.00002 -0.00004 -3.14158 D28 -0.00812 0.00000 0.00002 -0.00002 -0.00000 -0.00812 D29 3.13837 0.00000 -0.00003 0.00007 0.00005 3.13842 D30 -0.91718 0.00000 -0.00002 0.00022 0.00020 -0.91698 D31 1.25165 0.00000 0.00000 0.00021 0.00021 1.25186 D32 -2.98313 0.00000 -0.00002 0.00020 0.00018 -2.98295 D33 -2.98746 0.00000 0.00001 0.00022 0.00023 -2.98723 D34 -0.81863 -0.00000 0.00003 0.00021 0.00024 -0.81839 D35 1.22977 -0.00000 0.00001 0.00020 0.00021 1.22998 D36 1.17901 0.00000 -0.00002 0.00022 0.00020 1.17921 D37 -2.93534 -0.00000 0.00000 0.00021 0.00021 -2.93513 D38 -0.88694 -0.00000 -0.00002 0.00020 0.00018 -0.88676 D39 1.15968 0.00000 0.00012 0.00001 0.00013 1.15980 D40 -0.92492 0.00000 0.00014 -0.00002 0.00011 -0.92480 D41 -3.02489 0.00000 0.00012 0.00001 0.00013 -3.02477 D42 -3.07276 0.00000 0.00011 -0.00002 0.00009 -3.07266 D43 1.12583 -0.00000 0.00013 -0.00005 0.00008 1.12591 D44 -0.97414 -0.00000 0.00011 -0.00002 0.00009 -0.97405 D45 -0.96701 0.00000 0.00015 -0.00003 0.00011 -0.96690 D46 -3.05161 -0.00000 0.00017 -0.00007 0.00010 -3.05151 D47 1.13161 -0.00000 0.00015 -0.00004 0.00011 1.13172 D48 -3.09535 -0.00000 0.00010 -0.00000 0.00010 -3.09525 D49 0.05217 -0.00000 0.00007 0.00002 0.00009 0.05226 D50 1.12789 -0.00000 0.00010 0.00002 0.00012 1.12801 D51 -2.00777 -0.00000 0.00007 0.00004 0.00011 -2.00766 D52 -0.98463 0.00000 0.00005 0.00006 0.00011 -0.98452 D53 2.16289 0.00000 0.00002 0.00008 0.00010 2.16299 D54 1.12684 -0.00000 0.00014 -0.00001 0.00013 1.12697 D55 -0.97581 -0.00000 0.00015 -0.00002 0.00013 -0.97568 D56 -3.06472 -0.00000 0.00016 -0.00001 0.00014 -3.06458 D57 -1.07122 0.00000 0.00011 0.00001 0.00012 -1.07110 D58 3.10931 0.00000 0.00013 0.00000 0.00013 3.10944 D59 1.02040 0.00000 0.00013 0.00001 0.00014 1.02054 D60 -3.11800 -0.00000 0.00014 -0.00001 0.00013 -3.11787 D61 1.06253 -0.00000 0.00016 -0.00002 0.00014 1.06267 D62 -1.02638 -0.00000 0.00016 -0.00001 0.00015 -1.02623 D63 1.93515 -0.00000 0.00008 -0.00015 -0.00007 1.93507 D64 -1.23734 -0.00000 0.00004 -0.00011 -0.00008 -1.23742 D65 -2.16720 -0.00000 0.00009 -0.00015 -0.00006 -2.16726 D66 0.94350 -0.00000 0.00005 -0.00011 -0.00006 0.94344 D67 -0.10299 0.00000 0.00008 -0.00012 -0.00005 -0.10304 D68 3.00771 0.00000 0.00004 -0.00009 -0.00005 3.00766 D69 -0.00022 0.00000 -0.00002 0.00001 -0.00002 -0.00023 D70 -3.14091 0.00000 -0.00002 0.00002 -0.00000 -3.14092 D71 3.13569 -0.00000 0.00000 -0.00001 -0.00001 3.13568 D72 -0.00501 0.00000 0.00001 -0.00000 0.00000 -0.00500 D73 3.14029 -0.00000 0.00002 -0.00002 0.00001 3.14029 D74 0.00722 -0.00000 0.00003 -0.00002 0.00001 0.00723 D75 0.00423 0.00000 -0.00000 0.00001 0.00000 0.00423 D76 -3.12884 0.00000 -0.00000 0.00000 0.00000 -3.12883 D77 -3.13856 0.00000 -0.00000 0.00001 0.00000 -3.13856 D78 0.00309 0.00000 -0.00001 0.00001 0.00000 0.00309 D79 0.00215 -0.00000 -0.00000 -0.00000 -0.00001 0.00215 D80 -3.13938 -0.00000 -0.00001 -0.00000 -0.00001 -3.13939 D81 -0.00073 -0.00000 0.00000 -0.00001 -0.00000 -0.00073 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14111 D83 3.13216 -0.00000 -0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D85 0.00127 0.00000 -0.00007 0.00008 0.00001 0.00128 D86 -3.13613 0.00000 -0.00019 0.00004 -0.00015 -3.13628 D87 3.13904 0.00000 0.00004 0.00002 0.00005 3.13909 D88 0.00164 -0.00000 -0.00008 -0.00003 -0.00011 0.00153 D89 -3.05359 -0.00000 -0.00101 -0.00008 -0.00109 -3.05467 D90 0.08860 -0.00000 -0.00101 -0.00008 -0.00109 0.08751 D91 0.09198 0.00000 -0.00112 -0.00001 -0.00113 0.09085 D92 -3.04902 -0.00000 -0.00112 -0.00001 -0.00113 -3.05015 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00172 0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D96 -3.13993 0.00000 0.00001 -0.00000 0.00001 -3.13992 D97 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D98 -0.00240 0.00000 -0.00000 0.00000 -0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D100 3.13801 -0.00000 -0.00000 -0.00000 -0.00000 3.13800 D101 -3.13694 -0.00000 -0.00006 -0.00001 -0.00006 -3.13700 D102 0.01146 -0.00000 -0.00013 -0.00002 -0.00015 0.01131 D103 0.00406 -0.00000 -0.00006 -0.00000 -0.00006 0.00400 D104 -3.13073 -0.00000 -0.00013 -0.00001 -0.00014 -3.13087 D105 3.13776 0.00000 0.00004 0.00001 0.00005 3.13781 D106 -0.00187 0.00000 0.00004 0.00001 0.00004 -0.00182 D107 -0.00325 -0.00000 0.00005 0.00000 0.00005 -0.00320 D108 3.14030 -0.00000 0.00004 0.00000 0.00004 3.14035 D109 -0.00211 -0.00000 0.00003 0.00000 0.00003 -0.00207 D110 -3.14047 0.00000 -0.00001 0.00000 -0.00001 -3.14048 D111 3.13280 0.00000 0.00011 0.00001 0.00011 3.13291 D112 -0.00556 0.00000 0.00007 0.00001 0.00007 -0.00549 D113 0.00050 0.00000 -0.00001 0.00000 -0.00001 0.00049 D114 -3.13992 -0.00000 -0.00002 -0.00000 -0.00002 -3.13994 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D116 -0.00033 0.00000 -0.00001 -0.00000 -0.00001 -0.00034 D117 -0.00072 0.00000 0.00001 0.00000 0.00001 -0.00072 D118 -3.14110 0.00000 -0.00001 0.00000 -0.00001 -3.14111 D119 3.13765 0.00000 0.00005 0.00000 0.00005 3.13770 D120 -0.00272 0.00000 0.00003 0.00000 0.00003 -0.00269 D121 0.00152 -0.00000 -0.00002 -0.00000 -0.00002 0.00150 D122 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D123 -3.14124 0.00000 -0.00001 -0.00000 -0.00001 -3.14125 D124 -0.00087 -0.00000 0.00001 -0.00000 0.00001 -0.00086 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004125 0.000006 NO RMS Displacement 0.000690 0.000004 NO Predicted change in Energy=-7.904827D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748395 -1.719788 2.571406 2 9 0 -3.568582 -1.114893 1.744120 3 9 0 -7.012479 -1.111986 -1.423265 4 8 0 -0.871253 0.270240 -1.267361 5 7 0 -2.117859 2.042353 0.710543 6 7 0 1.546743 -1.022864 0.238358 7 7 0 -1.809458 2.736293 -0.407147 8 7 0 -3.470775 3.764509 0.718206 9 7 0 8.643520 0.966785 -1.664107 10 6 0 -1.558206 -0.216695 -0.142393 11 6 0 -0.888760 -1.568818 0.262703 12 6 0 -1.427842 0.804072 1.012993 13 6 0 -3.036901 -0.461783 -0.473961 14 6 0 -0.805994 -2.526048 -0.929489 15 6 0 0.475471 -1.389191 0.874007 16 6 0 -3.968655 -0.894929 0.470705 17 6 0 -3.518331 -0.261990 -1.770115 18 6 0 2.648807 -0.973671 1.062918 19 6 0 -5.305048 -1.120396 0.184061 20 6 0 -4.851117 -0.474999 -2.109333 21 6 0 -3.109670 2.667253 1.364794 22 6 0 2.401449 -1.320112 2.368978 23 6 0 -5.723912 -0.901069 -1.120090 24 6 0 3.943555 -0.566200 0.497861 25 6 0 -2.651056 3.756994 -0.358606 26 6 0 5.123566 -0.593834 1.257060 27 6 0 4.009773 -0.135989 -0.835887 28 6 0 6.332286 -0.200564 0.706964 29 6 0 5.213727 0.258998 -1.397377 30 6 0 6.384897 0.229931 -0.627377 31 6 0 7.629852 0.636009 -1.199216 32 1 0 -1.532236 -2.012155 1.028837 33 1 0 -0.368277 1.026630 1.162991 34 1 0 -1.846715 0.412171 1.939730 35 1 0 -0.149380 -2.116314 -1.698294 36 1 0 -1.796508 -2.689730 -1.361627 37 1 0 -0.407334 -3.491519 -0.607157 38 1 0 -1.060866 1.226888 -1.329791 39 1 0 -2.812775 0.062855 -2.526417 40 1 0 -5.990907 -1.454859 0.953165 41 1 0 -5.211686 -0.316558 -3.119403 42 1 0 -3.524576 2.297780 2.292292 43 1 0 3.084527 -1.358155 3.205458 44 1 0 -2.664256 4.518166 -1.126670 45 1 0 5.105088 -0.931231 2.288092 46 1 0 3.098921 -0.115407 -1.423542 47 1 0 7.238616 -0.226829 1.302453 48 1 0 5.253814 0.591466 -2.429292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436957 0.000000 3 F 8.749742 4.678971 0.000000 4 O 4.617315 4.273546 6.296786 0.000000 5 N 5.082512 3.625063 6.201636 2.933687 0.000000 6 N 2.562456 5.333136 8.719473 3.128260 4.800815 7 N 5.938943 4.749115 6.550815 2.775178 1.351256 8 N 7.163328 4.987046 6.396074 4.786430 2.190037 9 N 9.353622 12.848534 15.795240 9.548481 11.072628 10 C 3.865800 2.899535 5.673735 1.405191 2.478711 11 C 2.834286 3.095496 6.367976 2.392391 3.840808 12 C 3.678930 2.966436 6.387081 2.407236 1.449462 13 C 5.018496 2.372577 4.138739 2.419787 2.918627 14 C 3.914390 4.095294 6.384656 2.817382 5.028020 15 C 1.750699 4.145685 7.837327 3.025364 4.304367 16 C 5.229139 1.352786 3.591532 3.737966 3.480028 17 C 6.259308 3.616604 3.612737 2.746462 3.664012 18 C 2.538462 6.256189 9.977007 4.400947 5.651696 19 C 6.534742 2.334337 2.344971 4.868165 4.520877 20 C 7.403604 4.111382 2.355404 4.135652 4.664704 21 C 5.965460 3.828723 6.106377 4.205285 1.342473 22 C 1.712689 6.006149 10.151180 5.144197 5.872029 23 C 7.495879 3.590943 1.340450 4.994192 5.001857 24 C 3.979874 7.634554 11.136574 5.195961 6.602312 25 C 7.080704 5.385034 6.622875 4.018829 2.089826 26 C 4.705040 8.721363 12.439301 6.561797 7.725698 27 C 4.975405 8.065120 11.080958 4.916870 6.684647 28 C 6.079805 9.996943 13.544420 7.484022 8.742748 29 C 6.293332 9.427912 12.302861 6.086379 7.834273 30 C 6.767848 10.320091 13.487915 7.284429 8.796122 31 C 8.192791 11.710414 14.748001 8.509242 10.032091 32 H 2.768804 2.337395 6.070928 3.304353 4.108930 33 H 3.282287 3.894327 7.443642 2.594556 2.073026 34 H 3.417435 2.309765 6.349638 3.355160 2.059590 35 H 4.381046 4.954190 6.941646 2.530305 5.193449 36 H 4.783939 3.907176 5.449718 3.102644 5.175883 37 H 3.818115 4.601124 7.067966 3.847326 5.940199 38 H 5.213029 4.606681 6.395371 0.977255 2.438275 39 H 6.468969 4.493977 4.498301 2.323304 3.857361 40 H 6.935927 2.570768 2.609327 5.841024 5.223970 41 H 8.359242 5.195285 2.598547 4.755392 5.459369 42 H 5.871716 3.456699 6.131666 4.880796 2.132141 43 H 2.447512 6.816050 11.110140 6.189182 6.697229 44 H 8.014613 6.386751 7.119945 4.612974 3.131062 45 H 4.436537 8.692651 12.674473 7.057012 7.968803 46 H 4.904959 7.449070 10.160393 3.991917 6.035316 47 H 6.779538 10.852615 14.536394 8.521795 9.645889 48 H 7.116718 9.907759 12.424805 6.242573 8.142800 6 7 8 9 10 6 N 0.000000 7 N 5.080553 0.000000 8 N 6.951595 2.254689 0.000000 9 N 7.611985 10.675948 12.659337 0.000000 10 C 3.230417 2.975459 4.499837 10.382267 0.000000 11 C 2.496063 4.453130 5.942951 10.050186 1.562210 12 C 3.575739 2.428148 3.608969 10.422364 1.547216 13 C 4.672473 3.426188 4.412601 11.827489 1.535103 14 C 3.026351 5.382565 7.027593 10.101133 2.553127 15 C 1.298410 4.886908 6.492900 8.871847 2.558058 16 C 5.521772 4.314919 4.692494 12.926344 2.578013 17 C 5.501624 3.710475 4.733571 12.224228 2.548258 18 C 1.377267 5.983398 7.747158 6.865758 4.441255 19 C 6.852700 5.238580 5.245204 14.224437 3.868083 20 C 6.836989 4.739359 5.279559 13.578741 3.844325 21 C 6.047149 2.198885 1.323799 12.255746 3.604970 22 C 2.314827 6.472482 7.941123 7.775547 4.816989 23 C 7.397475 5.390885 5.497598 14.498550 4.333286 24 C 2.453689 6.694972 8.589289 5.395723 5.549906 25 C 6.389438 1.323810 1.353336 11.707136 4.126896 26 C 3.743726 7.869317 9.651332 4.833097 6.837162 27 C 2.829676 6.503636 8.578327 4.834632 5.611581 28 C 4.878236 8.726647 10.574589 3.510909 7.936091 29 C 4.214922 7.512834 9.601295 3.512206 6.903648 30 C 5.072152 8.571919 10.556424 2.592131 7.970419 31 C 6.467046 9.702532 11.691361 1.163211 9.287862 32 H 3.329214 4.968567 6.101170 10.939472 2.143860 33 H 2.953418 2.732266 4.161647 9.445028 2.160050 34 H 4.058269 3.303144 3.920186 11.105867 2.194071 35 H 2.796978 5.288734 7.173229 9.317820 2.830931 36 H 4.063954 5.509348 6.984702 11.065975 2.767530 37 H 3.259995 6.386829 7.986939 10.144534 3.502140 38 H 3.784191 1.920928 4.054809 9.713626 1.934217 39 H 5.275241 3.556012 4.966164 11.524208 2.708443 40 H 7.583782 6.074596 5.800696 15.062568 4.730976 41 H 7.579564 5.315203 5.866270 13.990411 4.713860 42 H 6.400281 3.228141 2.152193 12.864183 4.014584 43 H 3.358703 7.332565 8.683323 7.747284 5.836610 44 H 7.092166 2.103203 2.149893 11.864524 4.960952 45 H 4.107508 8.278042 9.902522 5.634079 7.128626 46 H 2.448396 5.766926 7.924755 5.654343 4.831194 47 H 5.844946 9.673183 11.443915 3.492699 8.914694 48 H 4.844047 7.653702 9.802724 3.495209 7.230951 11 12 13 14 15 11 C 0.000000 12 C 2.546400 0.000000 13 C 2.526403 2.530315 0.000000 14 C 1.531163 3.905078 3.073376 0.000000 15 C 1.505684 2.907287 3.874772 2.487408 0.000000 16 C 3.159612 3.104257 1.395770 3.824070 4.489677 17 C 3.571386 3.640374 1.397036 3.631719 4.920612 18 C 3.675448 4.447688 5.911962 4.279628 2.220750 19 C 4.439692 4.407202 2.451786 4.843277 5.827751 20 C 4.745869 4.806637 2.442539 4.686347 6.173217 21 C 4.908294 2.534512 3.630039 6.127074 5.435885 22 C 3.914553 4.584138 6.196344 4.756244 2.439078 23 C 5.073135 5.090557 2.798300 5.182933 6.530470 24 C 4.940830 5.567307 7.048553 5.332593 3.584188 25 C 5.644111 3.478115 4.237954 6.573186 6.146358 26 C 6.171499 6.703332 8.343087 6.608641 4.731185 27 C 5.220682 5.819771 7.063480 5.377059 4.121352 28 C 7.362947 7.830870 9.446930 7.683808 5.978546 29 C 6.583094 7.086426 8.333372 6.649244 5.506976 30 C 7.545450 8.003708 9.448401 7.706855 6.308488 31 C 8.919933 9.325445 10.747593 9.013038 7.719122 32 H 1.094336 2.818206 2.631744 2.150943 2.107830 33 H 2.796028 1.093027 3.466487 4.146274 2.575192 34 H 2.766662 1.089900 2.829530 4.236584 3.126215 35 H 2.166089 4.184997 3.546018 1.090910 2.745155 36 H 2.172303 4.240447 2.700050 1.093002 3.442580 37 H 2.164533 4.703023 4.013934 1.093143 2.719002 38 H 3.222054 2.408752 2.736562 3.782821 3.749790 39 H 3.760769 3.872321 2.130271 3.644142 4.948119 40 H 5.149916 5.091946 3.427688 5.619177 6.467197 41 H 5.629785 5.714017 3.427702 5.393300 7.031473 42 H 5.100720 2.874728 3.937660 6.406237 5.621892 43 H 4.948858 5.462930 7.198159 5.796371 3.499114 44 H 6.491080 4.461095 5.036346 7.287864 6.982654 45 H 6.358846 6.878686 8.610534 6.916441 4.862377 46 H 4.566993 5.222426 6.218520 4.615587 3.712646 47 H 8.302786 8.732356 10.430585 8.659315 6.875666 48 H 7.045912 7.519245 8.583042 6.977792 6.137373 16 17 18 19 20 16 C 0.000000 17 C 2.371640 0.000000 18 C 6.644374 6.823940 0.000000 19 C 1.385260 2.783528 8.003607 0.000000 20 C 2.758926 1.391675 8.158474 2.425335 0.000000 21 C 3.771789 4.309887 6.819642 4.534324 4.997594 22 C 6.660514 7.300377 1.373681 8.012730 8.565582 23 C 2.368880 2.386534 8.652931 1.387213 1.386330 24 C 7.919082 7.804870 1.470271 9.270504 9.173441 25 C 4.905528 4.347040 7.244892 5.579165 5.080854 26 C 9.131128 9.162767 2.511255 10.496884 10.528107 27 C 8.120252 7.586897 2.481815 9.422062 8.958346 28 C 10.327020 10.157477 3.780532 11.685335 11.535829 29 C 9.441261 8.755524 3.761828 10.726057 10.116656 30 C 10.472207 9.981070 4.273655 11.795619 11.355225 31 C 11.817688 11.198852 5.702555 13.126692 12.563329 32 H 2.737854 3.852504 4.308216 3.967744 4.819329 33 H 4.139368 4.492938 3.621328 5.471720 5.749682 34 H 2.892953 4.124530 4.785297 4.170275 5.119415 35 H 4.558859 3.846233 4.093870 5.578174 4.996919 36 H 3.361096 3.004239 5.346410 4.142682 3.846392 37 H 4.537297 4.632562 4.297522 5.498714 5.577018 38 H 4.024814 2.906850 4.932463 5.080804 4.227305 39 H 3.352036 1.084124 6.617144 3.867583 2.148973 40 H 2.153090 3.866889 8.653800 1.083416 3.411472 41 H 3.842982 2.165873 8.928099 3.401139 1.084137 42 H 3.702537 4.801626 7.093970 4.393022 5.368642 43 H 7.578973 8.340003 2.219945 8.920221 9.591737 44 H 5.792638 4.898301 7.948786 6.362796 5.538924 45 H 9.254027 9.554071 2.745208 10.622318 10.893645 46 H 7.358427 6.627942 2.668652 8.615166 7.987661 47 H 11.257934 11.187217 4.656340 12.625085 12.564375 48 H 9.781272 8.838180 4.629390 11.011342 10.166088 21 22 23 24 25 21 C 0.000000 22 C 6.876038 0.000000 23 C 5.073641 8.852722 0.000000 24 C 7.807354 2.539204 9.807641 0.000000 25 C 2.089969 7.664498 5.632038 7.931736 0.000000 26 C 8.856211 3.028822 11.109141 1.403415 9.054547 27 C 7.961636 3.776244 9.767843 1.402979 7.729797 28 C 9.889775 4.412161 12.213957 2.425583 9.874114 29 C 9.094406 4.958622 11.002481 2.426153 8.670054 30 C 10.002804 5.220023 12.171490 2.803594 9.703651 31 C 11.226639 6.625302 13.442168 4.232513 10.777023 32 H 4.949548 4.212930 4.839685 5.688322 6.038198 33 H 3.201188 3.825309 6.132806 4.644503 3.870558 34 H 2.647830 4.607815 5.110749 6.046769 4.137288 35 H 6.405337 4.866556 5.734679 4.896740 6.522951 36 H 6.152644 5.780667 4.322285 6.396515 6.580011 37 H 7.008686 4.632671 5.936289 5.358058 7.591903 38 H 3.678728 5.670602 5.129930 5.621361 3.142187 39 H 4.691755 7.284616 3.373667 7.428995 4.286283 40 H 5.046065 8.512011 2.162488 9.984516 6.327619 41 H 5.781835 9.438711 2.145060 9.847099 5.547311 42 H 1.081161 6.943544 5.168565 8.197277 3.149539 43 H 7.613149 1.080621 9.823843 2.948933 8.471376 44 H 3.135549 8.483302 6.223315 8.494294 1.081425 45 H 9.015754 2.732661 11.352702 2.165025 9.441516 46 H 7.352865 4.039925 8.862942 2.146720 7.013688 47 H 10.745540 5.072567 13.204183 3.408808 10.790532 48 H 9.415511 5.900298 11.155812 3.409574 8.763291 26 27 28 29 30 26 C 0.000000 27 C 2.414660 0.000000 28 C 1.385017 2.789018 0.000000 29 C 2.789532 1.385926 2.427060 0.000000 30 C 2.412602 2.412174 1.403053 1.401921 0.000000 31 C 3.718504 3.719268 2.452968 2.453378 1.428920 32 H 6.809069 6.140933 8.076891 7.520151 8.393509 33 H 5.726701 4.951215 6.827263 6.188984 7.031750 34 H 7.075515 6.504075 8.294047 7.810864 8.624540 35 H 6.233460 4.686575 7.174075 5.873294 7.024849 36 H 7.690106 6.364818 8.749418 7.605240 8.717737 37 H 6.516343 5.551822 7.614445 6.803466 7.744933 38 H 6.946512 5.273780 7.800300 6.349165 7.544978 39 H 8.816544 7.031685 9.703416 8.107894 9.393159 40 H 11.151916 10.244693 12.389309 11.576104 12.589566 41 H 11.227099 9.501703 12.162147 10.582338 11.873903 42 H 9.177337 8.513234 10.291391 9.701971 10.535565 43 H 2.922007 4.322296 4.257984 5.323042 5.301423 44 H 9.615866 8.141767 10.323099 8.959710 10.026236 45 H 1.084991 3.404610 2.130694 3.874420 3.389125 46 H 3.393185 1.084165 3.873106 2.147852 3.398643 47 H 2.147135 3.873781 1.084773 3.409588 2.159100 48 H 3.874415 2.148434 3.409767 1.084892 2.157998 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.348813 3.256841 0.000000 34 H 9.985409 2.608828 1.779511 0.000000 35 H 8.266850 3.059474 4.255933 4.744407 0.000000 36 H 9.997159 2.498653 4.714326 4.530261 1.776283 37 H 9.054467 2.475964 4.852692 4.878242 1.774347 38 H 8.711760 4.034442 2.594946 3.459927 3.484767 39 H 10.542221 4.311065 4.529477 4.582768 3.539526 40 H 13.947385 4.494002 6.149454 4.651177 6.449124 41 H 13.019201 5.798387 6.603155 6.119550 5.557483 42 H 11.805650 4.913378 3.585159 2.548537 6.841122 43 H 6.636100 5.145862 4.666983 5.390109 5.922815 44 H 11.002047 6.969417 4.764964 5.189448 7.118123 45 H 4.581702 6.841651 5.920878 7.088981 6.701128 46 H 4.598291 5.573099 4.473910 6.004103 3.824994 47 H 2.675052 8.954893 7.710735 9.130043 8.194945 48 H 2.675935 8.049098 6.685939 8.338945 6.087769 36 37 38 39 40 36 H 0.000000 37 H 1.772540 0.000000 38 H 3.985232 4.817952 0.000000 39 H 3.156938 4.701413 2.419932 0.000000 40 H 4.947338 6.144825 6.058793 4.950906 0.000000 41 H 4.514992 6.282798 4.776426 2.500072 4.299851 42 H 6.419704 7.186096 4.509564 5.359245 4.685974 43 H 6.815854 5.592885 6.665975 8.345768 9.351240 44 H 7.263742 8.337783 3.666691 4.672381 7.146282 45 H 8.002799 6.732334 7.467633 9.319885 11.188267 46 H 5.531383 4.935427 4.371999 6.016333 9.490408 47 H 9.736359 8.530261 8.827424 10.759862 13.290988 48 H 7.849408 7.213843 6.441106 8.084474 11.919405 41 42 43 44 45 41 H 0.000000 42 H 6.242399 0.000000 43 H 10.484080 7.607889 0.000000 44 H 5.816781 4.166481 9.292308 0.000000 45 H 11.664246 9.213991 2.259754 10.085595 0.000000 46 H 8.484256 7.968790 4.792940 7.400834 4.297266 47 H 13.212527 11.099538 4.707205 11.246443 2.453489 48 H 10.527462 10.112616 6.344859 8.933735 4.959278 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.480880 4.305226 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740129 0.0625238 0.0595472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3914167580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000015 -0.000012 0.000052 Rot= 1.000000 -0.000020 -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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1314 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2459 952. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610626 A.U. after 6 cycles NFock= 6 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 0.000005966 -0.000002145 0.000008239 2 9 0.000000947 -0.000002756 -0.000000186 3 9 0.000006388 0.000002071 0.000001606 4 8 0.000000200 0.000004280 0.000005639 5 7 0.000017594 0.000003672 -0.000002287 6 7 -0.000001966 0.000001690 -0.000008220 7 7 -0.000006284 -0.000010467 -0.000001722 8 7 -0.000005201 0.000006436 0.000013575 9 7 0.000007757 0.000003941 -0.000004219 10 6 -0.000005537 0.000008291 -0.000008489 11 6 0.000001101 -0.000007388 -0.000000258 12 6 -0.000000020 0.000001954 0.000010137 13 6 0.000004345 -0.000000841 0.000011261 14 6 0.000000504 0.000004387 -0.000000412 15 6 -0.000001754 -0.000003336 -0.000007563 16 6 -0.000002593 0.000000904 -0.000008362 17 6 -0.000003444 -0.000000240 -0.000003143 18 6 0.000004529 -0.000002160 0.000000985 19 6 0.000006438 -0.000000882 0.000004854 20 6 0.000006615 0.000004095 -0.000000512 21 6 -0.000014759 -0.000002280 -0.000002459 22 6 -0.000002763 -0.000002099 -0.000005294 23 6 -0.000013318 -0.000001282 -0.000001438 24 6 -0.000002167 0.000000495 -0.000000599 25 6 0.000006978 -0.000003555 0.000008142 26 6 -0.000003252 -0.000004257 0.000003543 27 6 0.000001384 0.000001061 -0.000000536 28 6 0.000009839 0.000001452 -0.000001616 29 6 -0.000002622 0.000003033 -0.000006639 30 6 0.000000575 0.000000017 0.000000454 31 6 -0.000011562 -0.000001542 0.000005419 32 1 -0.000002014 0.000001169 -0.000003676 33 1 0.000000360 -0.000003061 -0.000000036 34 1 0.000002452 0.000000139 -0.000000745 35 1 0.000000055 0.000000860 -0.000002827 36 1 0.000000233 0.000001641 -0.000001739 37 1 -0.000000082 0.000001273 -0.000002288 38 1 -0.000001942 -0.000002909 0.000002491 39 1 -0.000001826 0.000002586 -0.000000238 40 1 -0.000001516 -0.000000841 -0.000001468 41 1 -0.000001018 0.000002882 0.000000407 42 1 0.000002757 -0.000004206 0.000001604 43 1 -0.000000992 -0.000003768 -0.000001192 44 1 0.000000434 0.000000186 0.000005555 45 1 0.000000574 -0.000000838 -0.000004753 46 1 -0.000000280 0.000001327 0.000000165 47 1 -0.000001011 -0.000001132 -0.000002507 48 1 -0.000000102 0.000002143 0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017594 RMS 0.000004647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009107 RMS 0.000002321 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= -5.17D-09 DEPred=-7.90D-09 R= 6.54D-01 Trust test= 6.54D-01 RLast= 2.54D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00260 0.00338 0.00476 0.00547 Eigenvalues --- 0.00762 0.00979 0.01294 0.01342 0.01500 Eigenvalues --- 0.01753 0.01796 0.01943 0.02001 0.02049 Eigenvalues --- 0.02062 0.02124 0.02131 0.02161 0.02166 Eigenvalues --- 0.02171 0.02172 0.02189 0.02203 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02269 0.02279 Eigenvalues --- 0.02465 0.02473 0.02507 0.02896 0.03876 Eigenvalues --- 0.04647 0.04872 0.04996 0.05489 0.05613 Eigenvalues --- 0.05688 0.05767 0.05910 0.06334 0.06735 Eigenvalues --- 0.06952 0.08236 0.08543 0.09350 0.12573 Eigenvalues --- 0.14628 0.15765 0.15957 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16068 0.16109 0.16324 0.16567 0.17187 Eigenvalues --- 0.17918 0.18899 0.20718 0.21987 0.22304 Eigenvalues --- 0.22651 0.23200 0.23430 0.23998 0.24188 Eigenvalues --- 0.24370 0.24609 0.24832 0.24998 0.25010 Eigenvalues --- 0.25166 0.25495 0.25838 0.26109 0.26662 Eigenvalues --- 0.26976 0.27783 0.28770 0.29342 0.31331 Eigenvalues --- 0.31743 0.33475 0.33513 0.34425 0.34479 Eigenvalues --- 0.34491 0.34571 0.34803 0.35074 0.35185 Eigenvalues --- 0.35396 0.35405 0.35479 0.35499 0.35535 Eigenvalues --- 0.35612 0.35659 0.35833 0.35924 0.36243 Eigenvalues --- 0.36700 0.41370 0.41606 0.42302 0.42826 Eigenvalues --- 0.42994 0.44143 0.45056 0.45664 0.46344 Eigenvalues --- 0.46621 0.46827 0.47327 0.47506 0.47568 Eigenvalues --- 0.48137 0.48613 0.49313 0.50021 0.52542 Eigenvalues --- 0.53069 0.54273 0.56527 0.57595 0.61587 Eigenvalues --- 0.63606 0.65794 1.27520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.95648697D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77536 0.22464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027727 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30834 0.00001 0.00001 -0.00000 0.00001 3.30835 R2 3.23651 -0.00000 -0.00000 -0.00000 -0.00000 3.23651 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53308 -0.00001 0.00000 -0.00001 -0.00001 2.53307 R5 2.65543 -0.00001 -0.00001 -0.00000 -0.00001 2.65542 R6 1.84674 -0.00000 -0.00000 -0.00000 -0.00000 1.84674 R7 2.55350 -0.00001 -0.00000 -0.00000 -0.00001 2.55350 R8 2.73909 -0.00001 0.00000 -0.00001 -0.00001 2.73908 R9 2.53691 0.00001 -0.00000 0.00001 0.00001 2.53692 R10 2.45364 0.00000 -0.00000 0.00001 0.00001 2.45364 R11 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50162 R14 2.55743 0.00001 0.00000 0.00000 0.00001 2.55744 R15 2.19815 0.00001 -0.00000 0.00000 0.00000 2.19815 R16 2.95215 0.00000 0.00000 0.00001 0.00001 2.95216 R17 2.92381 0.00000 -0.00000 0.00001 0.00001 2.92382 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00001 2.89347 R20 2.84533 -0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05961 -0.00000 0.00000 -0.00001 -0.00001 2.05961 R24 2.63762 -0.00000 -0.00001 0.00001 -0.00000 2.63762 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64002 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00001 -0.00001 2.61776 R30 2.62989 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77841 -0.00000 -0.00000 0.00001 0.00000 2.77841 R34 2.62145 0.00000 -0.00001 0.00001 0.00001 2.62146 R35 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61978 0.00000 0.00000 -0.00000 0.00000 2.61979 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00001 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61730 0.00001 0.00000 0.00000 0.00001 2.61731 R44 2.05034 -0.00000 0.00000 -0.00001 -0.00001 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65139 -0.00000 -0.00000 0.00000 0.00000 2.65139 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70027 -0.00000 0.00000 -0.00001 -0.00001 2.70026 A1 1.56260 -0.00000 -0.00000 -0.00000 -0.00000 1.56260 A2 1.87078 -0.00000 0.00001 -0.00004 -0.00003 1.87076 A3 2.09749 -0.00000 -0.00001 0.00001 0.00001 2.09749 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27533 -0.00000 0.00000 -0.00002 -0.00001 2.27531 A6 1.95755 -0.00000 0.00000 -0.00001 -0.00001 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00001 -0.00001 1.79316 A8 1.79139 -0.00001 -0.00000 -0.00001 -0.00001 1.79138 A9 1.87342 0.00000 0.00000 -0.00001 -0.00000 1.87342 A10 1.90501 -0.00000 0.00000 -0.00002 -0.00002 1.90499 A11 1.93190 -0.00000 -0.00000 0.00001 0.00001 1.93191 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90774 -0.00000 -0.00000 -0.00000 -0.00000 1.90773 A14 1.92600 0.00000 -0.00001 0.00003 0.00002 1.92603 A15 1.94159 0.00000 -0.00000 0.00001 0.00001 1.94159 A16 1.97174 0.00000 0.00000 -0.00001 -0.00001 1.97173 A17 1.85480 -0.00000 0.00000 -0.00002 -0.00002 1.85479 A18 1.91955 -0.00000 -0.00000 -0.00001 -0.00001 1.91953 A19 1.90035 0.00000 -0.00000 0.00001 0.00001 1.90036 A20 1.87220 0.00000 0.00000 0.00002 0.00002 1.87222 A21 1.94732 -0.00001 -0.00000 -0.00002 -0.00002 1.94730 A22 1.89248 0.00000 -0.00000 0.00002 0.00001 1.89249 A23 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87723 A24 1.89493 0.00000 0.00001 -0.00002 -0.00002 1.89492 A25 1.94480 0.00000 -0.00000 0.00002 0.00002 1.94482 A26 1.90613 -0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14884 0.00000 0.00001 0.00000 0.00001 2.14885 A28 2.10541 -0.00000 -0.00000 0.00000 -0.00000 2.10541 A29 2.02892 -0.00000 -0.00000 -0.00000 -0.00001 2.02892 A30 1.92458 0.00000 0.00000 0.00001 0.00001 1.92459 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93101 A32 1.92013 -0.00000 0.00000 -0.00001 -0.00001 1.92012 A33 1.89977 -0.00000 -0.00000 0.00000 0.00000 1.89977 A34 1.89655 0.00000 -0.00000 0.00001 0.00000 1.89655 A35 1.89106 0.00000 -0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 -0.00000 0.00000 0.00000 1.98156 A37 2.10872 0.00000 -0.00000 0.00002 0.00002 2.10874 A38 2.19254 -0.00000 0.00000 -0.00002 -0.00002 2.19252 A39 2.08304 -0.00000 0.00000 -0.00001 -0.00000 2.08303 A40 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 A41 2.15852 0.00000 0.00000 0.00000 0.00000 2.15853 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A44 2.09334 -0.00000 -0.00000 -0.00001 -0.00001 2.09334 A45 1.99998 0.00000 -0.00000 0.00001 0.00000 1.99998 A46 2.07655 0.00000 -0.00000 0.00001 0.00001 2.07655 A47 2.20666 -0.00000 0.00000 -0.00001 -0.00001 2.20665 A48 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 A49 2.11073 0.00000 -0.00000 0.00002 0.00001 2.11074 A50 2.12356 -0.00000 0.00001 -0.00002 -0.00001 2.12355 A51 2.06694 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 -0.00000 0.00000 0.00000 2.12144 A53 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 -0.00000 0.00001 0.00000 1.92764 A55 2.14424 -0.00000 -0.00000 -0.00001 -0.00001 2.14423 A56 2.21129 0.00000 0.00000 0.00000 0.00001 2.21129 A57 1.92306 0.00000 0.00000 -0.00000 0.00000 1.92307 A58 2.10645 -0.00000 0.00000 -0.00000 -0.00000 2.10644 A59 2.25367 -0.00000 -0.00000 0.00000 0.00000 2.25367 A60 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08538 0.00000 -0.00000 0.00001 0.00000 2.08538 A62 2.12862 -0.00000 -0.00000 -0.00000 -0.00001 2.12861 A63 2.12595 0.00000 -0.00000 -0.00000 -0.00001 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07216 0.00000 -0.00000 0.00001 0.00001 2.07217 A66 2.00262 0.00001 -0.00000 0.00001 0.00001 2.00263 A67 2.12283 -0.00000 0.00000 -0.00001 -0.00001 2.12281 A68 2.15773 -0.00000 -0.00000 0.00000 0.00000 2.15773 A69 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 -0.00000 -0.00000 -0.00001 2.10118 A71 2.07212 0.00000 0.00000 0.00000 0.00001 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.13994 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14111 0.00000 0.00000 0.00000 0.00001 -3.14110 D119 3.13770 -0.00000 -0.00001 -0.00000 -0.00001 3.13769 D120 -0.00269 -0.00000 -0.00001 -0.00000 -0.00001 -0.00270 D121 0.00150 -0.00000 0.00001 -0.00000 0.00000 0.00151 D122 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001084 0.000006 NO RMS Displacement 0.000277 0.000004 NO Predicted change in Energy=-3.773932D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748481 -1.719407 2.571620 2 9 0 -3.568786 -1.114841 1.744046 3 9 0 -7.012256 -1.112141 -1.423799 4 8 0 -0.871114 0.270384 -1.267084 5 7 0 -2.118047 2.042379 0.710711 6 7 0 1.546766 -1.022837 0.238434 7 7 0 -1.809651 2.736329 -0.406970 8 7 0 -3.471126 3.764413 0.718291 9 7 0 8.643534 0.966445 -1.664453 10 6 0 -1.558191 -0.216602 -0.142218 11 6 0 -0.888743 -1.568716 0.262923 12 6 0 -1.427967 0.804149 1.013203 13 6 0 -3.036835 -0.461737 -0.473969 14 6 0 -0.806000 -2.525999 -0.929223 15 6 0 0.475509 -1.389061 0.874173 16 6 0 -3.968700 -0.894909 0.470575 17 6 0 -3.518100 -0.262000 -1.770196 18 6 0 2.648862 -0.973578 1.062950 19 6 0 -5.305041 -1.120440 0.183757 20 6 0 -4.850830 -0.475072 -2.109590 21 6 0 -3.110014 2.667148 1.364859 22 6 0 2.401538 -1.319811 2.369071 23 6 0 -5.723744 -0.901159 -1.120457 24 6 0 3.943604 -0.566208 0.497805 25 6 0 -2.651311 3.756980 -0.358452 26 6 0 5.123693 -0.594116 1.256874 27 6 0 4.009734 -0.135826 -0.835894 28 6 0 6.332409 -0.200925 0.706704 29 6 0 5.213678 0.259080 -1.397460 30 6 0 6.384924 0.229750 -0.627582 31 6 0 7.629871 0.635738 -1.199495 32 1 0 -1.532218 -2.012002 1.029086 33 1 0 -0.368423 1.026764 1.163258 34 1 0 -1.846869 0.412219 1.939910 35 1 0 -0.149376 -2.116320 -1.698050 36 1 0 -1.796518 -2.689680 -1.361349 37 1 0 -0.407361 -3.491460 -0.606838 38 1 0 -1.060836 1.227007 -1.329543 39 1 0 -2.812460 0.062856 -2.526414 40 1 0 -5.991000 -1.454918 0.952767 41 1 0 -5.211269 -0.316671 -3.119713 42 1 0 -3.524957 2.297612 2.292313 43 1 0 3.084637 -1.357722 3.205539 44 1 0 -2.664501 4.518166 -1.126503 45 1 0 5.105276 -0.931682 2.287849 46 1 0 3.098819 -0.115048 -1.423444 47 1 0 7.238803 -0.227403 1.302085 48 1 0 5.253702 0.591686 -2.429332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437248 0.000000 3 F 8.749924 4.678967 0.000000 4 O 4.617142 4.273545 6.296789 0.000000 5 N 5.082420 3.624978 6.201645 2.933679 0.000000 6 N 2.562464 5.333311 8.719395 3.128123 4.800984 7 N 5.938823 4.748993 6.550706 2.775163 1.351253 8 N 7.163253 4.986866 6.396009 4.786441 2.190042 9 N 9.353607 12.848750 15.795004 9.548347 11.072970 10 C 3.865756 2.899538 5.673735 1.405188 2.478693 11 C 2.834306 3.095539 6.367959 2.392388 3.840795 12 C 3.678848 2.966439 6.387130 2.407217 1.449457 13 C 5.018561 2.372574 4.138740 2.419789 2.918601 14 C 3.914448 4.095208 6.384451 2.817472 5.028014 15 C 1.750704 4.145865 7.837345 3.025249 4.304420 16 C 5.229339 1.352786 3.591527 3.737968 3.479977 17 C 6.259322 3.616601 3.612735 2.746468 3.664042 18 C 2.538463 6.256436 9.976989 4.400765 5.651857 19 C 6.534966 2.334334 2.344970 4.868166 4.520845 20 C 7.403673 4.111380 2.355404 4.135657 4.664735 21 C 5.965411 3.828537 6.106318 4.205267 1.342478 22 C 1.712688 6.006450 10.151280 5.143986 5.872063 23 C 7.496043 3.590945 1.340444 4.994200 5.001864 24 C 3.979873 7.634797 11.136492 5.195789 6.602550 25 C 7.080588 5.384877 6.622774 4.018839 2.089818 26 C 4.705031 8.721680 12.439277 6.561664 7.726073 27 C 4.975404 8.065267 11.080752 4.916666 6.684778 28 C 6.079798 9.997249 13.544350 7.483897 8.743148 29 C 6.293329 9.428064 12.302617 6.086199 7.834457 30 C 6.767836 10.320315 13.487738 7.284278 8.796430 31 C 8.192774 11.710631 14.747788 8.509101 10.032419 32 H 2.768864 2.337451 6.071014 3.304352 4.108839 33 H 3.282135 3.894369 7.443674 2.594488 2.073031 34 H 3.417415 2.309821 6.349759 3.355149 2.059585 35 H 4.381069 4.954125 6.941377 2.530414 5.193512 36 H 4.784004 3.906986 5.449445 3.102779 5.175828 37 H 3.818211 4.601041 7.067759 3.847397 5.940181 38 H 5.212874 4.606627 6.395302 0.977253 2.438270 39 H 6.468903 4.493977 4.498295 2.323318 3.857421 40 H 6.936227 2.570777 2.609315 5.841030 5.223930 41 H 8.359279 5.195284 2.598547 4.755398 5.459421 42 H 5.871689 3.456495 6.131651 4.880762 2.132137 43 H 2.447508 6.816377 11.110280 6.188946 6.697222 44 H 8.014479 6.386591 7.119810 4.612987 3.131052 45 H 4.436519 8.693022 12.674521 7.056894 7.969241 46 H 4.904956 7.449130 10.160119 3.991663 6.035296 47 H 6.779534 10.852966 14.536364 8.521688 9.646360 48 H 7.116718 9.907856 12.424485 6.242389 8.142914 6 7 8 9 10 6 N 0.000000 7 N 5.080690 0.000000 8 N 6.951782 2.254699 0.000000 9 N 7.611986 10.676274 12.659821 0.000000 10 C 3.230429 2.975420 4.499808 10.382292 0.000000 11 C 2.496054 4.453116 5.942923 10.050180 1.562214 12 C 3.575917 2.428146 3.608966 10.422634 1.547219 13 C 4.672446 3.426090 4.412533 11.827424 1.535102 14 C 3.026289 5.382579 7.027552 10.101060 2.553132 15 C 1.298413 4.886934 6.492960 8.871847 2.558055 16 C 5.521832 4.314796 4.692359 12.926385 2.578017 17 C 5.501485 3.710412 4.733580 12.223976 2.548258 18 C 1.377268 5.983512 7.747361 6.865749 4.441254 19 C 6.852721 5.238452 5.245071 14.224406 3.868084 20 C 6.836849 4.739280 5.279558 13.578437 3.844325 21 C 6.047349 2.198888 1.323798 12.256224 3.604920 22 C 2.314830 6.472464 7.941196 7.775525 4.816959 23 C 7.397413 5.390780 5.497532 14.498364 4.333291 24 C 2.453694 6.695171 8.589593 5.395713 5.549919 25 C 6.389584 1.323811 1.353339 11.707530 4.126866 26 C 3.743719 7.869657 9.651827 4.833092 6.837218 27 C 2.829696 6.503729 8.578497 4.834626 5.611550 28 C 4.878237 8.727020 10.575128 3.510903 7.936150 29 C 4.214938 7.512987 9.601540 3.512202 6.903630 30 C 5.072153 8.572204 10.556843 2.592129 7.970438 31 C 6.467045 9.702842 11.691819 1.163213 9.287884 32 H 3.329222 4.968488 6.101060 10.939480 2.143849 33 H 2.953661 2.732283 4.161669 9.445367 2.160040 34 H 4.058468 3.303138 3.920175 11.106176 2.194085 35 H 2.796886 5.288819 7.173267 9.317715 2.830955 36 H 4.063892 5.509318 6.984593 11.065884 2.767526 37 H 3.259938 6.386839 7.986884 10.144464 3.502139 38 H 3.784170 1.920916 4.054819 9.713642 1.934195 39 H 5.275033 3.555998 4.966234 11.523855 2.708446 40 H 7.583857 6.074464 5.800532 15.062617 4.730985 41 H 7.579371 5.315147 5.866313 13.989986 4.713860 42 H 6.400483 3.228138 2.152196 12.864687 4.014521 43 H 3.358706 7.332499 8.683358 7.747252 5.836565 44 H 7.092287 2.103197 2.149896 11.864896 4.960923 45 H 4.107481 8.278440 9.903105 5.634079 7.128699 46 H 2.448426 5.766857 7.924735 5.654341 4.831107 47 H 5.844942 9.673629 11.444561 3.492691 8.914776 48 H 4.844072 7.653783 9.802874 3.495203 7.230913 11 12 13 14 15 11 C 0.000000 12 C 2.546404 0.000000 13 C 2.526403 2.530337 0.000000 14 C 1.531159 3.905093 3.073281 0.000000 15 C 1.505685 2.907356 3.874787 2.487395 0.000000 16 C 3.159632 3.104282 1.395770 3.823946 4.489774 17 C 3.571358 3.640417 1.397038 3.631586 4.920556 18 C 3.675443 4.447845 5.911958 4.279584 2.220749 19 C 4.439697 4.407236 2.451786 4.843108 5.827829 20 C 4.745841 4.806686 2.442542 4.686173 6.173176 21 C 4.908244 2.534504 3.629954 6.126996 5.435953 22 C 3.914557 4.584179 6.196375 4.756252 2.439078 23 C 5.073127 5.090608 2.798307 5.182749 6.530493 24 C 4.940827 5.567521 7.048531 5.332535 3.584191 25 C 5.644094 3.478106 4.237871 6.573187 6.146390 26 C 6.171481 6.703639 8.343115 6.608514 4.731175 27 C 5.220694 5.819905 7.063380 5.377074 4.121368 28 C 7.362936 7.831191 9.446943 7.683691 5.978544 29 C 6.583103 7.086596 8.333269 6.649243 5.506989 30 C 7.545444 8.003960 9.448349 7.706785 6.308487 31 C 8.919925 9.325707 10.747532 9.012965 7.719120 32 H 1.094335 2.818125 2.631799 2.150945 2.107847 33 H 2.796043 1.093027 3.466492 4.146333 2.575267 34 H 2.766658 1.089897 2.829599 4.236562 3.126315 35 H 2.166090 4.185072 3.545904 1.090910 2.745126 36 H 2.172297 4.240421 2.699919 1.093001 3.442568 37 H 2.164522 4.703023 4.013851 1.093142 2.718995 38 H 3.222054 2.408745 2.736500 3.782889 3.749738 39 H 3.760734 3.872367 2.130276 3.644046 4.948010 40 H 5.149938 5.091985 3.427693 5.619015 6.467322 41 H 5.629749 5.714071 3.427706 5.393122 7.031400 42 H 5.100642 2.874704 3.937587 6.406110 5.621958 43 H 4.948865 5.462932 7.198194 5.796395 3.499114 44 H 6.491067 4.461085 5.036255 7.287880 6.982671 45 H 6.358805 6.879033 8.610601 6.916255 4.862347 46 H 4.567016 5.222448 6.218355 4.615685 3.712669 47 H 8.302769 8.732723 10.430628 8.659165 6.875660 48 H 7.045935 7.519367 8.582898 6.977841 6.137396 16 17 18 19 20 16 C 0.000000 17 C 2.371638 0.000000 18 C 6.644488 6.823817 0.000000 19 C 1.385257 2.783525 8.003695 0.000000 20 C 2.758924 1.391674 8.158364 2.425335 0.000000 21 C 3.771649 4.309873 6.819875 4.534200 4.997577 22 C 6.660688 7.300315 1.373680 8.012909 8.565560 23 C 2.368882 2.386536 8.652922 1.387217 1.386331 24 C 7.919176 7.804703 1.470271 9.270558 9.173270 25 C 4.905392 4.347016 7.245026 5.579024 5.080810 26 C 9.131285 9.162644 2.511252 10.497005 10.527980 27 C 8.120251 7.586641 2.481816 9.422006 8.958068 28 C 10.327159 10.157327 3.780532 11.685428 11.535662 29 C 9.441256 8.755250 3.761827 10.725986 10.116344 30 C 10.472266 9.980845 4.273647 11.795617 11.354968 31 C 11.817735 11.198611 5.702544 13.126671 12.563043 32 H 2.737933 3.852560 4.308236 3.967828 4.819401 33 H 4.139400 4.492942 3.621524 5.471756 5.749697 34 H 2.893043 4.124618 4.785508 4.170381 5.119523 35 H 4.558730 3.846039 4.093790 5.577980 4.996672 36 H 3.360882 3.004103 5.346367 4.142416 3.846190 37 H 4.537183 4.632441 4.297490 5.498550 5.576852 38 H 4.024751 2.906796 4.932389 5.080735 4.227245 39 H 3.352036 1.084124 6.616931 3.867581 2.148967 40 H 2.153095 3.866887 8.653961 1.083416 3.411468 41 H 3.842981 2.165873 8.927925 3.401140 1.084138 42 H 3.702409 4.801628 7.094228 4.392925 5.368655 43 H 7.579169 8.339945 2.219945 8.920436 9.591731 44 H 5.792492 4.898260 7.948885 6.362634 5.538855 45 H 9.254236 9.553995 2.745196 10.622502 10.893576 46 H 7.358350 6.627628 2.668650 8.615032 7.987323 47 H 11.258113 11.187094 4.656342 12.625221 12.564238 48 H 9.781213 8.837859 4.629392 11.011206 10.165715 21 22 23 24 25 21 C 0.000000 22 C 6.876154 0.000000 23 C 5.073578 8.852812 0.000000 24 C 7.807683 2.539197 9.807578 0.000000 25 C 2.089962 7.664495 5.631941 7.931963 0.000000 26 C 8.856718 3.028819 11.109135 1.403416 9.054944 27 C 7.961833 3.776230 9.767666 1.402981 7.729903 28 C 9.890317 4.412155 12.213913 2.425584 9.874553 29 C 9.094671 4.958607 11.002277 2.426152 8.670230 30 C 10.003229 5.220004 12.171349 2.803586 9.703986 31 C 11.227095 6.625277 13.441999 4.232501 10.777393 32 H 4.949407 4.212970 4.839773 5.688339 6.038111 33 H 3.201223 3.825321 6.132839 4.644778 3.870564 34 H 2.647816 4.607935 5.110869 6.047029 4.137273 35 H 6.405338 4.866524 5.734441 4.896642 6.523025 36 H 6.152487 5.780679 4.322031 6.396451 6.579963 37 H 7.008593 4.632710 5.936110 5.358006 7.591896 38 H 3.678714 5.670455 5.129866 5.621320 3.142196 39 H 4.691789 7.284457 3.373665 7.428730 4.286325 40 H 5.045922 8.512277 2.162483 9.984646 6.327456 41 H 5.781854 9.438637 2.145060 9.846847 5.547304 42 H 1.081160 6.943702 5.168539 8.197630 3.149534 43 H 7.613239 1.080621 9.823965 2.948923 8.471324 44 H 3.135543 8.483264 6.223189 8.494485 1.081425 45 H 9.016346 2.732662 11.352760 2.165020 9.441986 46 H 7.352881 4.039904 8.862697 2.146719 7.013616 47 H 10.746180 5.072568 13.204177 3.408811 10.791063 48 H 9.415688 5.900282 11.155540 3.409575 8.763382 26 27 28 29 30 26 C 0.000000 27 C 2.414667 0.000000 28 C 1.385019 2.789026 0.000000 29 C 2.789539 1.385925 2.427070 0.000000 30 C 2.412600 2.412171 1.403054 1.401924 0.000000 31 C 3.718496 3.719262 2.452959 2.453375 1.428916 32 H 6.809070 6.140962 8.076898 7.520176 8.393518 33 H 5.727072 4.951412 6.827650 6.189222 7.032073 34 H 7.075873 6.504247 8.294415 7.811069 8.624832 35 H 6.233293 4.686562 7.173919 5.873263 7.024744 36 H 7.689981 6.364812 8.749297 7.605217 8.717654 37 H 6.516179 5.551889 7.614296 6.803507 7.744868 38 H 6.946542 5.273678 7.800344 6.349096 7.544973 39 H 8.816315 7.031334 9.703157 8.107523 9.392832 40 H 11.152124 10.244705 12.389490 11.576103 12.589643 41 H 11.226884 9.501338 12.161881 10.581926 11.873542 42 H 9.177875 8.513452 10.291963 9.702256 10.536014 43 H 2.922009 4.322270 4.257978 5.323012 5.301395 44 H 9.616230 8.141836 10.323510 8.959851 10.026541 45 H 1.084988 3.404610 2.130699 3.874424 3.389124 46 H 3.393189 1.084164 3.873114 2.147853 3.398642 47 H 2.147140 3.873787 1.084772 3.409595 2.159100 48 H 3.874421 2.148435 3.409774 1.084891 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793925 0.000000 33 H 8.349144 3.256765 0.000000 34 H 9.985711 2.608726 1.779510 0.000000 35 H 8.266744 3.059478 4.256059 4.744444 0.000000 36 H 9.997070 2.498657 4.714346 4.530191 1.776284 37 H 9.054397 2.475954 4.852741 4.878198 1.774348 38 H 8.711768 4.034416 2.594917 3.459921 3.484881 39 H 10.541878 4.311107 4.529472 4.582846 3.539352 40 H 13.947444 4.494097 6.149506 4.651288 6.448942 41 H 13.018801 5.798457 6.603167 6.119662 5.557214 42 H 11.806131 4.913199 3.585182 2.548505 6.841078 43 H 6.636065 5.145909 4.666938 5.390200 5.922795 44 H 11.002393 6.969341 4.764963 5.189433 7.118211 45 H 4.581697 6.841630 5.921283 7.089390 6.700905 46 H 4.598289 5.573136 4.473984 6.004164 3.825084 47 H 2.675042 8.954894 7.711167 9.130464 8.194754 48 H 2.675933 8.049133 6.686126 8.339100 6.087800 36 37 38 39 40 36 H 0.000000 37 H 1.772539 0.000000 38 H 3.985308 4.818014 0.000000 39 H 3.156893 4.701323 2.419904 0.000000 40 H 4.947065 6.144664 6.058727 4.950905 0.000000 41 H 4.514813 6.282623 4.776373 2.500066 4.299846 42 H 6.419489 7.185947 4.509537 5.359283 4.685854 43 H 6.815883 5.592951 6.665789 8.345603 9.351558 44 H 7.263717 8.337795 3.666700 4.672411 7.146096 45 H 8.002622 6.732076 7.467690 9.319699 11.188546 46 H 5.531447 4.935616 4.371803 6.015930 9.490334 47 H 9.736206 8.530057 8.827501 10.759626 13.291219 48 H 7.849429 7.213958 6.441006 8.084062 11.919333 41 42 43 44 45 41 H 0.000000 42 H 6.242447 0.000000 43 H 10.484019 7.608035 0.000000 44 H 5.816748 4.166478 9.292214 0.000000 45 H 11.664093 9.214624 2.259789 10.086034 0.000000 46 H 8.483840 7.968826 4.792904 7.400723 4.297262 47 H 13.212288 11.100216 4.707213 11.246950 2.453503 48 H 10.526982 10.112812 6.344825 8.933787 4.959281 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480887 4.305230 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740093 0.0625224 0.0595476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3913860676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000004 0.000017 -0.000027 Rot= 1.000000 0.000008 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3538 234. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 6 cycles NFock= 6 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 0.000004575 -0.000003636 0.000004808 2 9 0.000001481 -0.000002099 0.000000288 3 9 0.000002898 0.000001698 0.000000641 4 8 -0.000001880 0.000002974 0.000002882 5 7 0.000004117 -0.000001795 -0.000003683 6 7 -0.000001819 -0.000003332 -0.000004314 7 7 -0.000000176 -0.000000554 0.000007037 8 7 -0.000005348 0.000001131 0.000007119 9 7 0.000003506 0.000002438 -0.000001949 10 6 -0.000001371 0.000003171 -0.000005102 11 6 0.000000569 -0.000003756 -0.000000937 12 6 -0.000001780 -0.000001972 0.000005029 13 6 0.000002731 -0.000000574 0.000009305 14 6 0.000000022 0.000003395 -0.000000253 15 6 -0.000001684 0.000002297 -0.000007079 16 6 0.000000893 0.000000963 -0.000006190 17 6 -0.000002111 0.000000941 -0.000001833 18 6 0.000004063 0.000001100 0.000001029 19 6 0.000001138 -0.000000712 0.000000728 20 6 0.000004231 0.000003354 -0.000000513 21 6 -0.000001254 0.000002455 0.000004284 22 6 -0.000002344 -0.000002593 -0.000004570 23 6 -0.000006822 -0.000000802 0.000001628 24 6 -0.000001830 -0.000000279 -0.000001204 25 6 0.000002891 -0.000003027 0.000002979 26 6 -0.000002558 -0.000002636 0.000000357 27 6 0.000001010 0.000000212 0.000001219 28 6 0.000005242 0.000000852 -0.000002878 29 6 -0.000001272 0.000002424 -0.000004086 30 6 -0.000000181 -0.000000281 0.000001298 31 6 -0.000004949 0.000001033 0.000001160 32 1 -0.000001609 -0.000000774 -0.000002360 33 1 0.000000030 -0.000001825 0.000000599 34 1 0.000001242 -0.000000941 0.000000769 35 1 0.000000002 0.000001097 -0.000002668 36 1 0.000000104 0.000000909 -0.000002285 37 1 0.000000496 0.000000575 -0.000003265 38 1 -0.000000502 -0.000000440 0.000000109 39 1 -0.000001402 0.000002648 -0.000000047 40 1 -0.000000269 -0.000000892 -0.000000812 41 1 -0.000000570 0.000002931 0.000000738 42 1 0.000001717 -0.000003839 0.000002416 43 1 -0.000000296 -0.000003626 -0.000001256 44 1 -0.000000307 0.000000769 0.000005459 45 1 0.000000591 -0.000001656 -0.000002938 46 1 -0.000000625 0.000001484 -0.000000418 47 1 -0.000000548 -0.000001131 -0.000002050 48 1 -0.000000044 0.000002320 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009305 RMS 0.000002722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005585 RMS 0.000001154 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= -4.34D-09 DEPred=-3.77D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.23D-04 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00252 0.00344 0.00424 0.00524 Eigenvalues --- 0.00776 0.00977 0.01317 0.01353 0.01497 Eigenvalues --- 0.01752 0.01793 0.01924 0.02004 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02158 0.02166 Eigenvalues --- 0.02172 0.02173 0.02187 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02268 0.02281 Eigenvalues --- 0.02464 0.02505 0.02526 0.02899 0.03869 Eigenvalues --- 0.04833 0.04929 0.05335 0.05605 0.05667 Eigenvalues --- 0.05720 0.05808 0.05895 0.06424 0.06732 Eigenvalues --- 0.07063 0.08131 0.08581 0.09378 0.12497 Eigenvalues --- 0.14626 0.15836 0.15935 0.15958 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16010 0.16104 0.16210 0.16938 0.17074 Eigenvalues --- 0.17870 0.18876 0.20322 0.21986 0.22308 Eigenvalues --- 0.22645 0.23100 0.23384 0.23752 0.24058 Eigenvalues --- 0.24219 0.24565 0.24745 0.24990 0.25012 Eigenvalues --- 0.25043 0.25564 0.25813 0.26096 0.26521 Eigenvalues --- 0.26873 0.27694 0.28649 0.29381 0.30965 Eigenvalues --- 0.31846 0.32843 0.33578 0.34430 0.34475 Eigenvalues --- 0.34505 0.34624 0.34803 0.34996 0.35210 Eigenvalues --- 0.35397 0.35406 0.35474 0.35486 0.35523 Eigenvalues --- 0.35554 0.35613 0.35865 0.35900 0.36114 Eigenvalues --- 0.36492 0.41254 0.41590 0.42301 0.42612 Eigenvalues --- 0.42857 0.44053 0.44908 0.45395 0.46354 Eigenvalues --- 0.46604 0.46789 0.47380 0.47524 0.47556 Eigenvalues --- 0.48039 0.48648 0.49218 0.51189 0.52065 Eigenvalues --- 0.53005 0.54540 0.55899 0.56654 0.61727 Eigenvalues --- 0.63608 0.65110 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.06510723D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34848 -0.34848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014537 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 3.30835 0.00001 0.00000 0.00001 0.00002 3.30837 R2 3.23651 -0.00000 -0.00000 -0.00001 -0.00001 3.23651 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53307 -0.00000 -0.00000 -0.00001 -0.00001 2.53306 R5 2.65542 -0.00000 -0.00000 -0.00000 -0.00000 2.65542 R6 1.84674 -0.00000 -0.00000 -0.00000 -0.00000 1.84674 R7 2.55350 -0.00001 -0.00000 -0.00001 -0.00001 2.55349 R8 2.73908 -0.00000 -0.00000 -0.00000 -0.00001 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00001 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45365 R11 2.60266 0.00000 0.00000 0.00001 0.00001 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55744 0.00000 0.00000 0.00001 0.00001 2.55745 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95216 0.00000 0.00000 0.00001 0.00001 2.95217 R17 2.92382 0.00000 0.00000 0.00000 0.00001 2.92383 R18 2.90092 -0.00000 -0.00000 -0.00001 -0.00001 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00001 2.89347 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05961 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63762 -0.00000 -0.00000 -0.00001 -0.00001 2.63762 R25 2.64002 0.00000 0.00000 0.00001 0.00001 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 0.00000 -0.00000 -0.00000 -0.00000 2.61775 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 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0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13769 -0.00000 -0.00000 -0.00000 -0.00001 3.13768 D120 -0.00270 0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000652 0.000006 NO RMS Displacement 0.000145 0.000004 NO Predicted change in Energy=-9.631238D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748494 -1.719152 2.571696 2 9 0 -3.568822 -1.114815 1.744008 3 9 0 -7.012158 -1.112311 -1.423983 4 8 0 -0.871095 0.270528 -1.267003 5 7 0 -2.118176 2.042413 0.710809 6 7 0 1.546796 -1.022813 0.238439 7 7 0 -1.809809 2.736405 -0.406847 8 7 0 -3.471398 3.764342 0.718403 9 7 0 8.643636 0.966100 -1.664576 10 6 0 -1.558194 -0.216507 -0.142175 11 6 0 -0.888722 -1.568617 0.262964 12 6 0 -1.428037 0.804215 1.013283 13 6 0 -3.036812 -0.461695 -0.473980 14 6 0 -0.805943 -2.525897 -0.929178 15 6 0 0.475524 -1.388933 0.874215 16 6 0 -3.968698 -0.894908 0.470519 17 6 0 -3.518032 -0.261996 -1.770234 18 6 0 2.648891 -0.973494 1.062958 19 6 0 -5.305015 -1.120509 0.183649 20 6 0 -4.850735 -0.475136 -2.109683 21 6 0 -3.110208 2.667094 1.364952 22 6 0 2.401555 -1.319606 2.369107 23 6 0 -5.723676 -0.901260 -1.120586 24 6 0 3.943646 -0.566211 0.497784 25 6 0 -2.651552 3.756987 -0.358322 26 6 0 5.123751 -0.594203 1.256827 27 6 0 4.009775 -0.135838 -0.835919 28 6 0 6.332483 -0.201093 0.706629 29 6 0 5.213731 0.258986 -1.397515 30 6 0 6.384992 0.229577 -0.627659 31 6 0 7.629953 0.635476 -1.199597 32 1 0 -1.532205 -2.011906 1.029118 33 1 0 -0.368505 1.026874 1.163347 34 1 0 -1.846925 0.412249 1.939979 35 1 0 -0.149328 -2.116205 -1.698006 36 1 0 -1.796452 -2.689618 -1.361307 37 1 0 -0.407271 -3.491341 -0.606782 38 1 0 -1.060907 1.227130 -1.329494 39 1 0 -2.812382 0.062888 -2.526430 40 1 0 -5.990995 -1.455013 0.952627 41 1 0 -5.211137 -0.316764 -3.119825 42 1 0 -3.525133 2.297492 2.292387 43 1 0 3.084649 -1.357457 3.205584 44 1 0 -2.664783 4.518184 -1.126359 45 1 0 5.105333 -0.931774 2.287798 46 1 0 3.098846 -0.115002 -1.423444 47 1 0 7.238890 -0.227635 1.301985 48 1 0 5.253758 0.591587 -2.429387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437286 0.000000 3 F 8.749939 4.678967 0.000000 4 O 4.617088 4.273534 6.296788 0.000000 5 N 5.082328 3.624908 6.201667 2.933688 0.000000 6 N 2.562472 5.333362 8.719367 3.128144 4.801121 7 N 5.938739 4.748916 6.550696 2.775176 1.351248 8 N 7.163162 4.986735 6.395979 4.786455 2.190048 9 N 9.353600 12.848843 15.794985 9.548402 11.073278 10 C 3.865728 2.899529 5.673730 1.405185 2.478685 11 C 2.834322 3.095539 6.367925 2.392397 3.840788 12 C 3.678766 2.966411 6.387154 2.407220 1.449453 13 C 5.018554 2.372566 4.138742 2.419786 2.918591 14 C 3.914490 4.095190 6.384369 2.817510 5.028018 15 C 1.750714 4.145892 7.837322 3.025228 4.304430 16 C 5.229362 1.352788 3.591525 3.737963 3.479946 17 C 6.259305 3.616597 3.612733 2.746471 3.664078 18 C 2.538465 6.256497 9.976974 4.400751 5.651958 19 C 6.534991 2.334335 2.344970 4.868164 4.520831 20 C 7.403665 4.111377 2.355404 4.135657 4.664773 21 C 5.965313 3.828426 6.106331 4.205275 1.342482 22 C 1.712685 6.006504 10.151281 5.143934 5.872060 23 C 7.496058 3.590947 1.340439 4.994204 5.001885 24 C 3.979872 7.634869 11.136475 5.195800 6.602726 25 C 7.080495 5.384758 6.622731 4.018846 2.089808 26 C 4.705025 8.721766 12.439271 6.561681 7.726279 27 C 4.975407 8.065330 11.080719 4.916692 6.684978 28 C 6.079796 9.997344 13.544345 7.483929 8.743396 29 C 6.293330 9.428135 12.302581 6.086236 7.834698 30 C 6.767830 10.320397 13.487713 7.284314 8.796689 31 C 8.192765 11.710717 14.747763 8.509145 10.032703 32 H 2.768906 2.337445 6.070985 3.304352 4.108793 33 H 3.282040 3.894359 7.443690 2.594466 2.073031 34 H 3.417329 2.309818 6.349815 3.355155 2.059580 35 H 4.381106 4.954108 6.941278 2.530456 5.193540 36 H 4.784043 3.906953 5.449350 3.102845 5.175837 37 H 3.818268 4.601032 7.067682 3.847425 5.940174 38 H 5.212849 4.606600 6.395256 0.977251 2.438307 39 H 6.468879 4.493976 4.498289 2.323331 3.857480 40 H 6.936272 2.570786 2.609309 5.841030 5.223906 41 H 8.359264 5.195281 2.598548 4.755399 5.459476 42 H 5.871569 3.456365 6.131680 4.880753 2.132131 43 H 2.447500 6.816433 11.110288 6.188883 6.697193 44 H 8.014388 6.386467 7.119742 4.612989 3.131040 45 H 4.436508 8.693111 12.674522 7.056899 7.969427 46 H 4.904956 7.449173 10.160070 3.991684 6.035461 47 H 6.779530 10.853069 14.536366 8.521721 9.646620 48 H 7.116723 9.907923 12.424443 6.242438 8.143164 6 7 8 9 10 6 N 0.000000 7 N 5.080837 0.000000 8 N 6.951942 2.254711 0.000000 9 N 7.611988 10.676627 12.660284 0.000000 10 C 3.230474 2.975408 4.499790 10.382370 0.000000 11 C 2.496047 4.453118 5.942903 10.050176 1.562220 12 C 3.576038 2.428143 3.608965 10.422847 1.547223 13 C 4.672457 3.426061 4.412487 11.827467 1.535097 14 C 3.026214 5.382601 7.027538 10.100959 2.553143 15 C 1.298413 4.886950 6.492975 8.871847 2.558055 16 C 5.521856 4.314743 4.692267 12.926443 2.578012 17 C 5.501463 3.710426 4.733591 12.223974 2.548256 18 C 1.377272 5.983618 7.747499 6.865743 4.441277 19 C 6.852726 5.238410 5.244987 14.224441 3.868080 20 C 6.836814 4.739291 5.279566 13.578413 3.844320 21 C 6.047490 2.198889 1.323797 12.256601 3.604904 22 C 2.314832 6.472460 7.941217 7.775514 4.816947 23 C 7.397398 5.390769 5.497498 14.498366 4.333291 24 C 2.453698 6.695362 8.589834 5.395709 5.549963 25 C 6.389737 1.323810 1.353343 11.707972 4.126839 26 C 3.743718 7.869880 9.652119 4.833087 6.837270 27 C 2.829705 6.503956 8.578769 4.834626 5.611601 28 C 4.878240 8.727293 10.575486 3.510894 7.936214 29 C 4.214945 7.513264 9.601880 3.512204 6.903690 30 C 5.072154 8.572497 10.557219 2.592129 7.970501 31 C 6.467045 9.703167 11.692242 1.163215 9.287953 32 H 3.329223 4.968452 6.100988 10.939481 2.143842 33 H 2.953819 2.732282 4.161689 9.445608 2.160034 34 H 4.058569 3.303131 3.920165 11.106369 2.194098 35 H 2.796813 5.288867 7.173285 9.317614 2.830966 36 H 4.063833 5.509347 6.984572 11.065788 2.767549 37 H 3.259818 6.386854 7.986860 10.144290 3.502145 38 H 3.784279 1.920949 4.054849 9.713833 1.934195 39 H 5.275005 3.556048 4.966287 11.523841 2.708453 40 H 7.583875 6.074412 5.800423 15.062668 4.730984 41 H 7.579320 5.315178 5.866354 13.989932 4.713856 42 H 6.400592 3.228133 2.152200 12.865033 4.014490 43 H 3.358709 7.332467 8.683354 7.747239 5.836544 44 H 7.092440 2.103191 2.149896 11.865382 4.960892 45 H 4.107474 8.278637 9.903375 5.634072 7.128743 46 H 2.448435 5.767052 7.924956 5.654345 4.831147 47 H 5.844944 9.673913 11.444943 3.492678 8.914843 48 H 4.844084 7.654076 9.803229 3.495206 7.230978 11 12 13 14 15 11 C 0.000000 12 C 2.546403 0.000000 13 C 2.526391 2.530343 0.000000 14 C 1.531156 3.905099 3.073257 0.000000 15 C 1.505683 2.907368 3.874778 2.487382 0.000000 16 C 3.159622 3.104282 1.395766 3.823911 4.489782 17 C 3.571333 3.640446 1.397042 3.631536 4.920528 18 C 3.675441 4.447928 5.911965 4.279537 2.220751 19 C 4.439677 4.407245 2.451786 4.843051 5.827827 20 C 4.745808 4.806715 2.442544 4.686102 6.173144 21 C 4.908220 2.534499 3.629929 6.126975 5.435960 22 C 3.914559 4.584174 6.196369 4.756245 2.439078 23 C 5.073101 5.090634 2.798313 5.182681 6.530478 24 C 4.940824 5.567656 7.048549 5.332466 3.584193 25 C 5.644078 3.478095 4.237815 6.573186 6.146401 26 C 6.171473 6.703791 8.343143 6.608428 4.731173 27 C 5.220696 5.820056 7.063396 5.377008 4.121375 28 C 7.362932 7.831370 9.446981 7.683600 5.978546 29 C 6.583103 7.086770 8.333292 6.649164 5.506995 30 C 7.545437 8.004144 9.448379 7.706691 6.308487 31 C 8.919918 9.325905 10.747566 9.012865 7.719117 32 H 1.094334 2.818091 2.631786 2.150946 2.107859 33 H 2.796048 1.093026 3.466488 4.146347 2.575287 34 H 2.766652 1.089895 2.829631 4.236556 3.126321 35 H 2.166093 4.185097 3.545872 1.090911 2.745120 36 H 2.172297 4.240434 2.699904 1.093000 3.442559 37 H 2.164514 4.703018 4.013835 1.093142 2.718970 38 H 3.222075 2.408785 2.736464 3.782918 3.749765 39 H 3.760717 3.872407 2.130283 3.644011 4.947979 40 H 5.149926 5.091991 3.427694 5.618964 6.467333 41 H 5.629712 5.714106 3.427708 5.393045 7.031359 42 H 5.100589 2.874681 3.937557 6.406056 5.621939 43 H 4.948866 5.462906 7.198184 5.796396 3.499114 44 H 6.491051 4.461073 5.036189 7.287883 6.982682 45 H 6.358791 6.879170 8.610628 6.916165 4.862339 46 H 4.567019 5.222573 6.218358 4.615635 3.712674 47 H 8.302763 8.732909 10.430671 8.659067 6.875661 48 H 7.045941 7.519546 8.582923 6.977772 6.137406 16 17 18 19 20 16 C 0.000000 17 C 2.371634 0.000000 18 C 6.644520 6.823793 0.000000 19 C 1.385256 2.783524 8.003712 0.000000 20 C 2.758920 1.391672 8.158333 2.425334 0.000000 21 C 3.771588 4.309905 6.819992 4.534158 4.997613 22 C 6.660715 7.300287 1.373679 8.012932 8.565536 23 C 2.368883 2.386539 8.652917 1.387219 1.386334 24 C 7.919216 7.804685 1.470270 9.270580 9.173239 25 C 4.905300 4.347011 7.245149 5.578939 5.080800 26 C 9.131338 9.162635 2.511250 10.497041 10.527960 27 C 8.120283 7.586616 2.481815 9.422017 8.958026 28 C 10.327219 10.157323 3.780532 11.685469 11.535644 29 C 9.441293 8.755229 3.761826 10.726001 10.116303 30 C 10.472313 9.980832 4.273642 11.795643 11.354936 31 C 11.817786 11.198601 5.702536 13.126700 12.563012 32 H 2.737922 3.852540 4.308249 3.967808 4.819375 33 H 4.139402 4.492950 3.621632 5.471763 5.749708 34 H 2.893077 4.124668 4.785584 4.170423 5.119579 35 H 4.558690 3.845970 4.093744 5.577916 4.996580 36 H 3.360837 3.004066 5.346328 4.142343 3.846120 37 H 4.537158 4.632399 4.297408 5.498501 5.576789 38 H 4.024716 2.906753 4.932461 5.080695 4.227198 39 H 3.352035 1.084124 6.616895 3.867580 2.148960 40 H 2.153099 3.866886 8.653997 1.083416 3.411466 41 H 3.842977 2.165871 8.927878 3.401140 1.084139 42 H 3.702346 4.801657 7.094322 4.392890 5.368697 43 H 7.579197 8.339915 2.219945 8.920465 9.591708 44 H 5.792389 4.898237 7.949010 6.362531 5.538823 45 H 9.254291 9.553986 2.745192 10.622542 10.893560 46 H 7.358364 6.627590 2.668645 8.615025 7.987268 47 H 11.258180 11.187095 4.656343 12.625270 12.564226 48 H 9.781248 8.837838 4.629393 11.011217 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876164 0.000000 23 C 5.073586 8.852816 0.000000 24 C 7.807887 2.539193 9.807574 0.000000 25 C 2.089953 7.664500 5.631896 7.932188 0.000000 26 C 8.856965 3.028816 11.109143 1.403416 9.055214 27 C 7.962061 3.776224 9.767650 1.402981 7.730166 28 C 9.890617 4.412154 12.213924 2.425586 9.874888 29 C 9.094953 4.958601 11.002260 2.426153 8.670560 30 C 10.003540 5.219995 12.171344 2.803581 9.704344 31 C 11.227441 6.625266 13.441995 4.232495 10.777798 32 H 4.949335 4.212994 4.839752 5.688348 6.038050 33 H 3.201235 3.825318 6.132855 4.644947 3.870568 34 H 2.647804 4.607934 5.110926 6.047151 4.137256 35 H 6.405347 4.866516 5.734359 4.896571 6.523056 36 H 6.152464 5.780674 4.321951 6.396390 6.579961 37 H 7.008561 4.632694 5.936049 5.357886 7.591889 38 H 3.678746 5.670464 5.129825 5.621438 3.142213 39 H 4.691848 7.284416 3.373665 7.428698 4.286364 40 H 5.045862 8.512323 2.162479 9.984686 6.327354 41 H 5.781914 9.438598 2.145061 9.846795 5.547325 42 H 1.081159 6.943695 5.168558 8.197808 3.149528 43 H 7.613224 1.080621 9.823973 2.948920 8.471302 44 H 3.135533 8.483269 6.223121 8.494718 1.081424 45 H 9.016574 2.732662 11.352773 2.165018 9.442230 46 H 7.353065 4.039893 8.862665 2.146717 7.013834 47 H 10.746499 5.072570 13.204195 3.408813 10.791417 48 H 9.415979 5.900277 11.155519 3.409577 8.763731 26 27 28 29 30 26 C 0.000000 27 C 2.414669 0.000000 28 C 1.385022 2.789030 0.000000 29 C 2.789544 1.385924 2.427077 0.000000 30 C 2.412598 2.412168 1.403054 1.401925 0.000000 31 C 3.718492 3.719258 2.452952 2.453374 1.428914 32 H 6.809073 6.140972 8.076903 7.520182 8.393519 33 H 5.727259 4.951595 6.827864 6.189427 7.032290 34 H 7.076014 6.504379 8.294580 7.811224 8.624998 35 H 6.233208 4.686489 7.173827 5.873178 7.024647 36 H 7.689902 6.364754 8.749212 7.605145 8.717566 37 H 6.516031 5.551774 7.614136 6.803372 7.744708 38 H 6.946676 5.273814 7.800502 6.349252 7.545137 39 H 8.816292 7.031297 9.703139 8.107490 9.392806 40 H 11.152180 10.244732 12.389550 11.576133 12.589687 41 H 11.226841 9.501272 12.161837 10.581857 11.873482 42 H 9.178097 8.513649 10.292237 9.702505 10.536295 43 H 2.922011 4.322262 4.257978 5.323006 5.301386 44 H 9.616513 8.142112 10.323866 8.960204 10.026927 45 H 1.084986 3.404610 2.130701 3.874428 3.389123 46 H 3.393188 1.084164 3.873117 2.147854 3.398641 47 H 2.147144 3.873789 1.084770 3.409600 2.159100 48 H 3.874425 2.148437 3.409778 1.084890 2.158000 31 32 33 34 35 31 C 0.000000 32 H 9.793924 0.000000 33 H 8.349372 3.256746 0.000000 34 H 9.985890 2.608686 1.779508 0.000000 35 H 8.266642 3.059482 4.256092 4.744455 0.000000 36 H 9.996975 2.498650 4.714363 4.530190 1.776285 37 H 9.054227 2.475959 4.852744 4.878177 1.774345 38 H 8.711944 4.034418 2.594953 3.459959 3.484920 39 H 10.541854 4.311095 4.529487 4.582900 3.539293 40 H 13.947489 4.494084 6.149518 4.651328 6.448884 41 H 13.018741 5.798428 6.603181 6.119722 5.557110 42 H 11.806447 4.913096 3.585178 2.548472 6.841053 43 H 6.636052 5.145935 4.666908 5.390179 5.922794 44 H 11.002834 6.969281 4.764965 5.189415 7.118245 45 H 4.581693 6.841628 5.921452 7.089518 6.700818 46 H 4.598288 5.573144 4.474135 6.004270 3.825027 47 H 2.675034 8.954898 7.711385 9.130637 8.194657 48 H 2.675932 8.049144 6.686332 8.339258 6.087724 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985342 4.818041 0.000000 39 H 3.156884 4.701292 2.419871 0.000000 40 H 4.946993 6.144621 6.058692 4.950903 0.000000 41 H 4.514742 6.282550 4.776327 2.500056 4.299843 42 H 6.419430 7.185876 4.509557 5.359334 4.685801 43 H 6.815885 5.592951 6.665782 8.345557 9.351612 44 H 7.263718 8.337793 3.666704 4.672434 7.145975 45 H 8.002538 6.731922 7.467810 9.319675 11.188609 46 H 5.531406 4.935530 4.371920 6.015882 9.490340 47 H 9.736113 8.529886 8.827664 10.759611 13.291290 48 H 7.849367 7.213837 6.441169 8.084030 11.919357 41 42 43 44 45 41 H 0.000000 42 H 6.242514 0.000000 43 H 10.483982 7.608008 0.000000 44 H 5.816747 4.166474 9.292192 0.000000 45 H 11.664054 9.214831 2.259801 10.086288 0.000000 46 H 8.483762 7.968978 4.792890 7.400952 4.297258 47 H 13.212249 11.100511 4.707219 11.247328 2.453509 48 H 10.526909 10.113069 6.344817 8.934166 4.959283 46 47 48 46 H 0.000000 47 H 4.957884 0.000000 48 H 2.480894 4.305231 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740113 0.0625210 0.0595475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890453623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 0.000004 -0.000005 Rot= 1.000000 0.000005 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2091. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3035 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 5 cycles NFock= 5 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 0.000001782 -0.000001884 0.000000863 2 9 0.000000387 -0.000002153 0.000000353 3 9 -0.000000296 0.000001317 -0.000000032 4 8 -0.000001382 0.000001704 0.000002086 5 7 0.000000901 -0.000001507 0.000002169 6 7 -0.000001808 0.000000724 -0.000000576 7 7 -0.000002607 0.000001771 0.000006072 8 7 -0.000000077 -0.000001050 0.000004037 9 7 -0.000000346 0.000001641 -0.000000295 10 6 -0.000000698 0.000000374 -0.000001389 11 6 0.000000700 -0.000000465 -0.000001924 12 6 -0.000000313 -0.000002087 0.000001311 13 6 0.000000649 0.000000148 0.000003277 14 6 -0.000000301 0.000002343 -0.000001186 15 6 0.000000602 -0.000001553 -0.000005036 16 6 0.000001793 0.000000503 -0.000002607 17 6 -0.000000603 0.000001625 0.000000111 18 6 0.000002940 -0.000001417 -0.000000739 19 6 -0.000001703 -0.000000527 -0.000001407 20 6 0.000001003 0.000002436 -0.000000105 21 6 0.000000805 -0.000002231 0.000004267 22 6 -0.000001085 -0.000002725 -0.000002990 23 6 -0.000000618 0.000000155 0.000002516 24 6 -0.000000946 -0.000000614 -0.000001695 25 6 0.000001313 0.000001676 0.000000434 26 6 -0.000000981 -0.000001186 -0.000001761 27 6 0.000000147 0.000000350 0.000001409 28 6 0.000000953 0.000000064 -0.000002817 29 6 -0.000000218 0.000001738 -0.000001357 30 6 -0.000000565 0.000000056 0.000000760 31 6 0.000000541 0.000002158 -0.000001515 32 1 -0.000000258 -0.000001449 -0.000001689 33 1 0.000000388 -0.000001148 0.000001131 34 1 0.000000738 -0.000002122 0.000001051 35 1 -0.000000220 0.000001405 -0.000002219 36 1 -0.000000270 0.000000993 -0.000002447 37 1 0.000000451 0.000000337 -0.000003560 38 1 -0.000000102 0.000000094 0.000001882 39 1 -0.000000876 0.000002493 0.000000294 40 1 0.000000492 -0.000001027 -0.000000253 41 1 -0.000000423 0.000002979 0.000000883 42 1 0.000000714 -0.000003107 0.000003203 43 1 0.000000245 -0.000003088 -0.000001625 44 1 -0.000000623 0.000001539 0.000005161 45 1 0.000000552 -0.000002160 -0.000001727 46 1 -0.000000636 0.000001522 -0.000000831 47 1 0.000000086 -0.000001143 -0.000001596 48 1 -0.000000224 0.000002496 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002783 RMS 0.000000561 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= -9.56D-10 DEPred=-9.63D-10 R= 9.93D-01 Trust test= 9.93D-01 RLast= 4.24D-04 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00277 0.00342 0.00382 0.00517 Eigenvalues --- 0.00764 0.00975 0.01309 0.01404 0.01493 Eigenvalues --- 0.01747 0.01794 0.01934 0.02044 0.02049 Eigenvalues --- 0.02063 0.02125 0.02131 0.02157 0.02166 Eigenvalues --- 0.02172 0.02173 0.02190 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02260 0.02267 0.02282 Eigenvalues --- 0.02462 0.02505 0.02594 0.02899 0.03850 Eigenvalues --- 0.04813 0.04916 0.05381 0.05598 0.05657 Eigenvalues --- 0.05705 0.05795 0.06002 0.06460 0.06737 Eigenvalues --- 0.07103 0.08227 0.08583 0.09379 0.12530 Eigenvalues --- 0.14666 0.15353 0.15893 0.15958 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16029 0.16098 0.16162 0.16964 0.17295 Eigenvalues --- 0.17913 0.18869 0.19669 0.21957 0.22034 Eigenvalues --- 0.22534 0.22733 0.23477 0.23669 0.24031 Eigenvalues --- 0.24290 0.24570 0.24755 0.24973 0.25021 Eigenvalues --- 0.25144 0.25600 0.25788 0.26017 0.26677 Eigenvalues --- 0.26935 0.27899 0.28434 0.29392 0.30602 Eigenvalues --- 0.31917 0.32823 0.33882 0.34431 0.34484 Eigenvalues --- 0.34502 0.34636 0.34809 0.35010 0.35239 Eigenvalues --- 0.35398 0.35408 0.35448 0.35483 0.35515 Eigenvalues --- 0.35544 0.35614 0.35784 0.35906 0.36023 Eigenvalues --- 0.36972 0.41420 0.41635 0.42298 0.42414 Eigenvalues --- 0.42887 0.43874 0.44840 0.45362 0.46335 Eigenvalues --- 0.46639 0.46768 0.47357 0.47521 0.47552 Eigenvalues --- 0.48324 0.48693 0.49172 0.50961 0.52175 Eigenvalues --- 0.53006 0.54261 0.55836 0.56733 0.62047 Eigenvalues --- 0.63968 0.67805 1.26623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.23040115D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.11576427D-04 Quartic linear search produced a step of 0.06577. Iteration 1 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30837 0.00000 0.00000 0.00001 0.00001 3.30838 R2 3.23651 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65542 -0.00000 -0.00000 -0.00001 -0.00001 2.65541 R6 1.84674 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45365 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 -0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00001 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61775 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61979 0.00000 0.00000 0.00000 0.00000 2.61979 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04309 0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04359 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R47 2.65139 -0.00000 -0.00000 -0.00000 -0.00000 2.65139 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87076 -0.00000 0.00000 -0.00000 -0.00000 1.87076 A3 2.09750 0.00000 0.00000 0.00001 0.00001 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 0.00000 1.95754 A7 1.79315 0.00000 -0.00000 0.00001 0.00001 1.79316 A8 1.79137 0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87343 0.00000 0.00000 -0.00000 -0.00000 1.87343 A10 1.90499 -0.00000 0.00000 -0.00000 -0.00000 1.90499 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97173 -0.00000 -0.00000 -0.00000 -0.00000 1.97173 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 -0.00000 0.00000 0.00000 0.00000 1.90037 A20 1.87224 0.00000 0.00000 0.00000 0.00001 1.87225 A21 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89250 -0.00000 0.00000 -0.00000 -0.00000 1.89250 A23 1.87723 0.00000 -0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94484 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14885 0.00000 0.00000 0.00001 0.00001 2.14886 A28 2.10541 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92459 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92011 0.00000 -0.00000 -0.00000 -0.00000 1.92011 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89654 -0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10875 -0.00000 0.00000 0.00000 0.00000 2.10875 A38 2.19251 0.00000 -0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A40 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15853 0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20664 0.00000 -0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11075 -0.00000 0.00000 -0.00000 0.00000 2.11075 A50 2.12354 0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 -0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 -0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92765 A55 2.14421 -0.00000 -0.00000 -0.00001 -0.00001 2.14420 A56 2.21131 0.00000 0.00000 0.00000 0.00001 2.21131 A57 1.92307 0.00000 0.00000 0.00000 0.00001 1.92308 A58 2.10643 -0.00000 -0.00000 -0.00001 -0.00001 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 -0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12594 0.00000 -0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00264 -0.00000 0.00000 -0.00001 -0.00001 2.00264 A67 2.12281 0.00000 -0.00000 0.00001 0.00001 2.12281 A68 2.15773 0.00000 -0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10117 0.00000 -0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 -0.00000 -0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 -0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A81 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A82 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A84 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00664 -0.00000 0.00000 -0.00002 -0.00002 0.00661 D2 3.12083 -0.00000 -0.00000 0.00000 0.00000 3.12084 D3 -0.00422 0.00000 -0.00000 0.00001 0.00001 -0.00420 D4 3.13372 0.00000 -0.00000 0.00000 0.00000 3.13372 D5 -2.79911 0.00000 -0.00001 0.00000 -0.00000 -2.79911 D6 -0.71983 -0.00000 -0.00001 -0.00000 -0.00001 -0.71983 D7 1.40334 0.00000 -0.00001 0.00000 -0.00000 1.40334 D8 3.11231 -0.00000 -0.00000 -0.00001 -0.00001 3.11230 D9 -0.00061 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D10 -0.98495 -0.00000 0.00000 -0.00001 -0.00001 -0.98496 D11 1.10107 -0.00000 -0.00000 -0.00002 -0.00002 1.10105 D12 -3.12284 -0.00000 -0.00000 -0.00002 -0.00002 -3.12286 D13 2.12116 -0.00000 -0.00000 -0.00003 -0.00003 2.12113 D14 -2.07600 -0.00000 -0.00000 -0.00004 -0.00004 -2.07604 D15 -0.01673 -0.00000 -0.00000 -0.00004 -0.00004 -0.01677 D16 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D17 -3.13911 0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11351 0.00000 0.00000 0.00002 0.00002 -3.11349 D19 0.03501 0.00000 0.00000 0.00001 0.00001 0.03502 D20 -0.00706 0.00000 -0.00000 0.00003 0.00002 -0.00704 D21 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D22 0.00377 -0.00000 0.00000 -0.00002 -0.00001 0.00375 D23 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13433 D24 0.00554 0.00000 0.00000 -0.00001 -0.00001 0.00553 D25 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 -0.00000 -0.00000 -0.00001 -0.00001 0.00725 D27 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 0.00000 0.00000 0.00001 0.00001 -0.00811 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91717 -0.00000 -0.00000 0.00000 -0.00000 -0.91717 D31 1.25164 -0.00000 -0.00000 -0.00000 -0.00001 1.25164 D32 -2.98315 -0.00000 -0.00000 -0.00000 -0.00000 -2.98315 D33 -2.98740 0.00000 -0.00000 0.00001 0.00000 -2.98739 D34 -0.81858 0.00000 -0.00000 0.00000 -0.00000 -0.81858 D35 1.22981 0.00000 -0.00000 0.00000 0.00000 1.22981 D36 1.17902 0.00000 -0.00000 -0.00000 -0.00000 1.17902 D37 -2.93535 -0.00000 -0.00000 -0.00001 -0.00001 -2.93536 D38 -0.88696 -0.00000 -0.00000 -0.00000 -0.00000 -0.88696 D39 1.15990 -0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92470 0.00000 0.00000 0.00000 0.00001 -0.92469 D41 -3.02467 0.00000 0.00000 0.00001 0.00001 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 -0.00000 0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96683 -0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05142 0.00000 0.00000 0.00000 0.00001 -3.05141 D47 1.13180 0.00000 0.00000 0.00001 0.00001 1.13180 D48 -3.09521 0.00000 0.00000 0.00000 0.00000 -3.09521 D49 0.05236 0.00000 0.00000 0.00001 0.00001 0.05237 D50 1.12805 -0.00000 0.00000 0.00000 0.00001 1.12806 D51 -2.00756 0.00000 0.00000 0.00001 0.00001 -2.00755 D52 -0.98448 -0.00000 0.00000 0.00000 0.00000 -0.98447 D53 2.16309 -0.00000 0.00000 0.00001 0.00001 2.16310 D54 1.12698 -0.00000 -0.00000 -0.00002 -0.00003 1.12695 D55 -0.97568 -0.00000 -0.00000 -0.00003 -0.00003 -0.97571 D56 -3.06457 -0.00000 -0.00000 -0.00003 -0.00003 -3.06460 D57 -1.07106 0.00000 -0.00000 -0.00002 -0.00002 -1.07108 D58 3.10946 0.00000 -0.00000 -0.00002 -0.00002 3.10944 D59 1.02057 0.00000 -0.00000 -0.00002 -0.00002 1.02055 D60 -3.11788 -0.00000 -0.00000 -0.00002 -0.00003 -3.11790 D61 1.06265 -0.00000 -0.00000 -0.00003 -0.00003 1.06262 D62 -1.02624 -0.00000 -0.00000 -0.00003 -0.00003 -1.02627 D63 1.93488 -0.00000 -0.00001 -0.00005 -0.00005 1.93483 D64 -1.23761 -0.00000 -0.00001 -0.00002 -0.00002 -1.23764 D65 -2.16746 -0.00000 -0.00001 -0.00005 -0.00006 -2.16752 D66 0.94324 0.00000 -0.00001 -0.00002 -0.00003 0.94321 D67 -0.10321 -0.00000 -0.00000 -0.00005 -0.00005 -0.10326 D68 3.00748 0.00000 -0.00001 -0.00002 -0.00002 3.00746 D69 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D70 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D71 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D72 -0.00502 0.00000 -0.00000 0.00000 0.00000 -0.00502 D73 3.14026 -0.00000 -0.00000 -0.00000 -0.00001 3.14025 D74 0.00719 -0.00000 -0.00000 -0.00001 -0.00001 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 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D99 -0.00192 -0.00000 -0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 -0.00000 -0.00000 -0.00000 3.13799 D101 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 0.00000 0.00000 -0.00000 -0.00000 0.01134 D103 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 -0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 -0.00000 0.00000 0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 0.00000 0.00000 3.14033 D109 -0.00209 0.00000 -0.00000 0.00000 0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 -0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.935632D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.719067 2.571720 2 9 0 -3.568844 -1.114824 1.744000 3 9 0 -7.012138 -1.112335 -1.424037 4 8 0 -0.871095 0.270554 -1.266975 5 7 0 -2.118189 2.042412 0.710843 6 7 0 1.546798 -1.022807 0.238439 7 7 0 -1.809817 2.736427 -0.406796 8 7 0 -3.471450 3.764315 0.718428 9 7 0 8.643652 0.966019 -1.664612 10 6 0 -1.558198 -0.216496 -0.142159 11 6 0 -0.888719 -1.568606 0.262968 12 6 0 -1.428046 0.804216 1.013310 13 6 0 -3.036809 -0.461688 -0.473976 14 6 0 -0.805927 -2.525874 -0.929181 15 6 0 0.475526 -1.388915 0.874219 16 6 0 -3.968704 -0.894911 0.470506 17 6 0 -3.518015 -0.261988 -1.770236 18 6 0 2.648892 -0.973472 1.062960 19 6 0 -5.305016 -1.120523 0.183619 20 6 0 -4.850710 -0.475137 -2.109703 21 6 0 -3.110248 2.667067 1.364972 22 6 0 2.401548 -1.319546 2.369117 23 6 0 -5.723664 -0.901273 -1.120620 24 6 0 3.943649 -0.566210 0.497779 25 6 0 -2.651578 3.756995 -0.358279 26 6 0 5.123752 -0.594184 1.256824 27 6 0 4.009783 -0.135875 -0.835936 28 6 0 6.332488 -0.201093 0.706617 29 6 0 5.213740 0.258929 -1.397542 30 6 0 6.384999 0.229538 -0.627683 31 6 0 7.629964 0.635416 -1.199630 32 1 0 -1.532202 -2.011905 1.029116 33 1 0 -0.368513 1.026877 1.163373 34 1 0 -1.846928 0.412241 1.940005 35 1 0 -0.149332 -2.116162 -1.698015 36 1 0 -1.796436 -2.689621 -1.361300 37 1 0 -0.407224 -3.491309 -0.606797 38 1 0 -1.060914 1.227153 -1.329458 39 1 0 -2.812361 0.062905 -2.526425 40 1 0 -5.991003 -1.455036 0.952587 41 1 0 -5.211099 -0.316764 -3.119849 42 1 0 -3.525182 2.297438 2.292392 43 1 0 3.084636 -1.357372 3.205600 44 1 0 -2.664806 4.518203 -1.126305 45 1 0 5.105332 -0.931725 2.287805 46 1 0 3.098854 -0.115053 -1.423463 47 1 0 7.238893 -0.227621 1.301975 48 1 0 5.253771 0.591501 -2.429423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437292 0.000000 3 F 8.749941 4.678967 0.000000 4 O 4.617057 4.273533 6.296781 0.000000 5 N 5.082264 3.624908 6.201683 2.933682 0.000000 6 N 2.562476 5.333383 8.719359 3.128140 4.801131 7 N 5.938678 4.748920 6.550717 2.775182 1.351247 8 N 7.163102 4.986711 6.395963 4.786443 2.190051 9 N 9.353601 12.848875 15.794973 9.548413 11.073330 10 C 3.865701 2.899532 5.673729 1.405183 2.478683 11 C 2.834327 3.095552 6.367922 2.392393 3.840787 12 C 3.678707 2.966418 6.387167 2.407216 1.449453 13 C 5.018537 2.372565 4.138743 2.419781 2.918592 14 C 3.914517 4.095200 6.384357 2.817509 5.028016 15 C 1.750720 4.145910 7.837319 3.025217 4.304423 16 C 5.229361 1.352789 3.591525 3.737958 3.479948 17 C 6.259288 3.616596 3.612732 2.746463 3.664086 18 C 2.538467 6.256519 9.976970 4.400740 5.651956 19 C 6.534995 2.334334 2.344970 4.868159 4.520840 20 C 7.403653 4.111376 2.355404 4.135648 4.664784 21 C 5.965252 3.828403 6.106324 4.205261 1.342482 22 C 1.712683 6.006518 10.151277 5.143907 5.872023 23 C 7.496057 3.590947 1.340438 4.994199 5.001899 24 C 3.979873 7.634893 11.136467 5.195796 6.602741 25 C 7.080436 5.384753 6.622740 4.018845 2.089813 26 C 4.705027 8.721791 12.439265 6.561671 7.726283 27 C 4.975407 8.065357 11.080707 4.916701 6.685020 28 C 6.079798 9.997371 13.544337 7.483924 8.743413 29 C 6.293331 9.428163 12.302567 6.086247 7.834748 30 C 6.767831 10.320425 13.487701 7.284318 8.796725 31 C 8.192766 11.710747 14.747750 8.509152 10.032748 32 H 2.768920 2.337460 6.070987 3.304348 4.108792 33 H 3.281972 3.894371 7.443699 2.594456 2.073031 34 H 3.417267 2.309835 6.349842 3.355152 2.059582 35 H 4.381141 4.954110 6.941242 2.530445 5.193528 36 H 4.784062 3.906956 5.449340 3.102868 5.175852 37 H 3.818308 4.601061 7.067693 3.847418 5.940172 38 H 5.212804 4.606594 6.395249 0.977250 2.438300 39 H 6.468859 4.493978 4.498286 2.323326 3.857490 40 H 6.936282 2.570785 2.609311 5.841025 5.223914 41 H 8.359250 5.195280 2.598548 4.755389 5.459488 42 H 5.871505 3.456324 6.131660 4.880730 2.132126 43 H 2.447494 6.816443 11.110284 6.188851 6.697144 44 H 8.014330 6.386464 7.119753 4.612994 3.131045 45 H 4.436511 8.693134 12.674520 7.056884 7.969414 46 H 4.904955 7.449198 10.160055 3.991701 6.035516 47 H 6.779533 10.853096 14.536359 8.521713 9.646630 48 H 7.116724 9.907953 12.424426 6.242458 8.143231 6 7 8 9 10 6 N 0.000000 7 N 5.080849 0.000000 8 N 6.951959 2.254708 0.000000 9 N 7.611989 10.676678 12.660373 0.000000 10 C 3.230478 2.975416 4.499778 10.382386 0.000000 11 C 2.496045 4.453125 5.942895 10.050173 1.562220 12 C 3.576050 2.428146 3.608968 10.422886 1.547223 13 C 4.672456 3.426071 4.412465 11.827473 1.535094 14 C 3.026196 5.382610 7.027525 10.100927 2.553143 15 C 1.298413 4.886946 6.492971 8.871847 2.558050 16 C 5.521863 4.314750 4.692240 12.926458 2.578012 17 C 5.501450 3.710445 4.733575 12.223964 2.548252 18 C 1.377273 5.983613 7.747511 6.865743 4.441276 19 C 6.852730 5.238423 5.244963 14.224449 3.868081 20 C 6.836799 4.739311 5.279549 13.578396 3.844316 21 C 6.047505 2.198885 1.323798 12.256676 3.604891 22 C 2.314831 6.472419 7.941192 7.775516 4.816930 23 C 7.397393 5.390789 5.497479 14.498361 4.333291 24 C 2.453698 6.695374 8.589868 5.395710 5.549968 25 C 6.389752 1.323810 1.353345 11.708043 4.126841 26 C 3.743719 7.869878 9.652145 4.833086 6.837270 27 C 2.829703 6.504000 8.578833 4.834627 5.611615 28 C 4.878241 8.727304 10.575529 3.510891 7.936219 29 C 4.214943 7.513316 9.601958 3.512207 6.903706 30 C 5.072152 8.572531 10.557285 2.592130 7.970512 31 C 6.467044 9.703210 11.692320 1.163216 9.287966 32 H 3.329223 4.968458 6.100978 10.939480 2.143841 33 H 2.953832 2.732279 4.161702 9.445651 2.160032 34 H 4.058580 3.303134 3.920169 11.106404 2.194102 35 H 2.796808 5.288863 7.173261 9.317592 2.830958 36 H 4.063822 5.509379 6.984571 11.065765 2.767564 37 H 3.259774 6.386859 7.986851 10.144215 3.502146 38 H 3.784281 1.920955 4.054838 9.713862 1.934190 39 H 5.274989 3.556071 4.966277 11.523826 2.708453 40 H 7.583883 6.074423 5.800397 15.062682 4.730985 41 H 7.579299 5.315201 5.866341 13.989903 4.713850 42 H 6.400604 3.228128 2.152203 12.865111 4.014465 43 H 3.358708 7.332412 8.683316 7.747242 5.836522 44 H 7.092455 2.103194 2.149898 11.865455 4.960897 45 H 4.107476 8.278617 9.903380 5.634070 7.128738 46 H 2.448431 5.767113 7.925029 5.654348 4.831165 47 H 5.844945 9.673915 11.444979 3.492673 8.914845 48 H 4.844082 7.654149 9.803326 3.495210 7.230999 11 12 13 14 15 11 C 0.000000 12 C 2.546404 0.000000 13 C 2.526390 2.530346 0.000000 14 C 1.531155 3.905099 3.073257 0.000000 15 C 1.505682 2.907362 3.874774 2.487377 0.000000 16 C 3.159628 3.104289 1.395764 3.823914 4.489789 17 C 3.571326 3.640452 1.397043 3.631525 4.920516 18 C 3.675441 4.447928 5.911962 4.279527 2.220752 19 C 4.439680 4.407256 2.451787 4.843050 5.827832 20 C 4.745801 4.806723 2.442544 4.686088 6.173133 21 C 4.908211 2.534499 3.629908 6.126962 5.435955 22 C 3.914556 4.584143 6.196356 4.756248 2.439077 23 C 5.073100 5.090646 2.798316 5.182674 6.530476 24 C 4.940822 5.567670 7.048548 5.332446 3.584192 25 C 5.644081 3.478101 4.237814 6.573187 6.146399 26 C 6.171471 6.703796 8.343140 6.608415 4.731173 27 C 5.220692 5.820091 7.063400 5.376974 4.121372 28 C 7.362930 7.831385 9.446980 7.683581 5.978547 29 C 6.583098 7.086809 8.333296 6.649126 5.506992 30 C 7.545433 8.004173 9.448380 7.706661 6.308485 31 C 8.919914 9.325939 10.747569 9.012833 7.719116 32 H 1.094335 2.818091 2.631787 2.150946 2.107862 33 H 2.796047 1.093026 3.466488 4.146342 2.575280 34 H 2.766655 1.089895 2.829642 4.236559 3.126317 35 H 2.166094 4.185092 3.545854 1.090911 2.745126 36 H 2.172297 4.240446 2.699918 1.093000 3.442556 37 H 2.164512 4.703015 4.013846 1.093143 2.718954 38 H 3.222071 2.408780 2.736456 3.782916 3.749754 39 H 3.760710 3.872414 2.130287 3.644000 4.947965 40 H 5.149930 5.092002 3.427694 5.618964 6.467342 41 H 5.629701 5.714113 3.427709 5.393026 7.031343 42 H 5.100569 2.874673 3.937522 6.406030 5.621928 43 H 4.948863 5.462865 7.198167 5.796403 3.499113 44 H 6.491057 4.461080 5.036192 7.287887 6.982681 45 H 6.358792 6.879161 8.610623 6.916162 4.862341 46 H 4.567013 5.222618 6.218363 4.615592 3.712670 47 H 8.302762 8.732918 10.430668 8.659051 6.875662 48 H 7.045936 7.519597 8.582930 6.977728 6.137404 16 17 18 19 20 16 C 0.000000 17 C 2.371632 0.000000 18 C 6.644528 6.823779 0.000000 19 C 1.385256 2.783524 8.003720 0.000000 20 C 2.758917 1.391670 8.158319 2.425334 0.000000 21 C 3.771565 4.309892 6.820002 4.534142 4.997602 22 C 6.660717 7.300267 1.373678 8.012936 8.565519 23 C 2.368882 2.386540 8.652914 1.387218 1.386336 24 C 7.919225 7.804670 1.470269 9.270587 9.173223 25 C 4.905296 4.347017 7.245151 5.578940 5.080808 26 C 9.131347 9.162620 2.511250 10.497048 10.527943 27 C 8.120294 7.586604 2.481813 9.422022 8.958008 28 C 10.327231 10.157309 3.780533 11.685477 11.535627 29 C 9.441304 8.755216 3.761825 10.726005 10.116283 30 C 10.472325 9.980818 4.273641 11.795649 11.354916 31 C 11.817798 11.198587 5.702536 13.126706 12.562993 32 H 2.737931 3.852537 4.308253 3.967815 4.819371 33 H 4.139409 4.492949 3.621632 5.471774 5.749710 34 H 2.893097 4.124683 4.785584 4.170448 5.119598 35 H 4.558678 3.845934 4.093749 5.577896 4.996540 36 H 3.360840 3.004075 5.346321 4.142339 3.846120 37 H 4.537180 4.632400 4.297376 5.498522 5.576790 38 H 4.024707 2.906746 4.932452 5.080688 4.227189 39 H 3.352034 1.084124 6.616876 3.867579 2.148957 40 H 2.153099 3.866885 8.654010 1.083416 3.411465 41 H 3.842974 2.165869 8.927857 3.401139 1.084139 42 H 3.702306 4.801631 7.094332 4.392858 5.368672 43 H 7.579196 8.339893 2.219945 8.920467 9.591690 44 H 5.792388 4.898248 7.949011 6.362534 5.538834 45 H 9.254300 9.553971 2.745193 10.622552 10.893546 46 H 7.358374 6.627579 2.668642 8.615028 7.987250 47 H 11.258191 11.187079 4.656343 12.625279 12.564208 48 H 9.781260 8.837828 4.629393 11.011222 10.165652 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073575 8.852812 0.000000 24 C 7.807917 2.539193 9.807570 0.000000 25 C 2.089956 7.664465 5.631903 7.932210 0.000000 26 C 8.856987 3.028818 11.109139 1.403416 9.055224 27 C 7.962117 3.776223 9.767643 1.402981 7.730221 28 C 9.890654 4.412157 12.213920 2.425587 9.874913 29 C 9.095020 4.958602 11.002252 2.426154 8.670626 30 C 10.003596 5.219996 12.171337 2.803581 9.704393 31 C 11.227508 6.625267 13.441987 4.232495 10.777858 32 H 4.949324 4.212999 4.839754 5.688349 6.038052 33 H 3.201246 3.825279 6.132864 4.644964 3.870574 34 H 2.647806 4.607904 5.110951 6.047163 4.137263 35 H 6.405325 4.866534 5.734328 4.896565 6.523043 36 H 6.152460 5.780674 4.321947 6.396377 6.579983 37 H 7.008552 4.632691 5.936061 5.357835 7.591889 38 H 3.678733 5.670430 5.129819 5.621441 3.142212 39 H 4.691840 7.284391 3.373664 7.428679 4.286374 40 H 5.045845 8.512334 2.162478 9.984698 6.327353 41 H 5.781907 9.438576 2.145062 9.846770 5.547336 42 H 1.081158 6.943672 5.168532 8.197838 3.149531 43 H 7.613186 1.080621 9.823968 2.948921 8.471253 44 H 3.135536 8.483233 6.223131 8.494739 1.081424 45 H 9.016578 2.732666 11.352772 2.165018 9.442219 46 H 7.353129 4.039889 8.862656 2.146716 7.013903 47 H 10.746530 5.072573 13.204191 3.408813 10.791433 48 H 9.416062 5.900277 11.155510 3.409578 8.763819 26 27 28 29 30 26 C 0.000000 27 C 2.414668 0.000000 28 C 1.385024 2.789029 0.000000 29 C 2.789545 1.385924 2.427077 0.000000 30 C 2.412598 2.412167 1.403053 1.401926 0.000000 31 C 3.718492 3.719258 2.452951 2.453375 1.428915 32 H 6.809076 6.140969 8.076905 7.520179 8.393518 33 H 5.727264 4.951636 6.827881 6.189473 7.032323 34 H 7.076017 6.504409 8.294593 7.811259 8.625024 35 H 6.233210 4.686464 7.173822 5.873149 7.024628 36 H 7.689892 6.364731 8.749198 7.605119 8.717544 37 H 6.515989 5.551701 7.614085 6.803293 7.744639 38 H 6.946670 5.273839 7.800505 6.349281 7.545154 39 H 8.816271 7.031281 9.703119 8.107471 9.392786 40 H 11.152194 10.244741 12.389565 11.576142 12.589698 41 H 11.226816 9.501244 12.161810 10.581826 11.873451 42 H 9.178123 8.513703 10.292278 9.702571 10.536353 43 H 2.922016 4.322263 4.257985 5.323009 5.301390 44 H 9.616520 8.142168 10.323888 8.960272 10.026976 45 H 1.084986 3.404609 2.130702 3.874428 3.389122 46 H 3.393187 1.084165 3.873116 2.147854 3.398641 47 H 2.147144 3.873788 1.084770 3.409600 2.159099 48 H 3.874426 2.148438 3.409777 1.084889 2.158000 31 32 33 34 35 31 C 0.000000 32 H 9.793922 0.000000 33 H 8.349411 3.256746 0.000000 34 H 9.985920 2.608689 1.779507 0.000000 35 H 8.266620 3.059484 4.256086 4.744454 0.000000 36 H 9.996951 2.498642 4.714371 4.530201 1.776285 37 H 9.054154 2.475969 4.852731 4.878181 1.774343 38 H 8.711967 4.034413 2.594944 3.459955 3.484906 39 H 10.541835 4.311092 4.529485 4.582913 3.539254 40 H 13.947501 4.494092 6.149530 4.651352 6.448869 41 H 13.018709 5.798422 6.603181 6.119740 5.557062 42 H 11.806515 4.913072 3.585187 2.548466 6.841022 43 H 6.636057 5.145939 4.666859 5.390138 5.922815 44 H 11.002895 6.969286 4.764970 5.189422 7.118234 45 H 4.581692 6.841634 5.921441 7.089509 6.700831 46 H 4.598289 5.573139 4.474188 6.004308 3.824987 47 H 2.675033 8.954900 7.711395 9.130644 8.194656 48 H 2.675932 8.049140 6.686390 8.339303 6.087685 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985364 4.818032 0.000000 39 H 3.156900 4.701286 2.419870 0.000000 40 H 4.946986 6.144646 6.058684 4.950903 0.000000 41 H 4.514739 6.282546 4.776319 2.500050 4.299843 42 H 6.419407 7.185857 4.509537 5.359314 4.685768 43 H 6.815888 5.592955 6.665741 8.345530 9.351622 44 H 7.263747 8.337796 3.666708 4.672450 7.145976 45 H 8.002536 6.731899 7.467793 9.319654 11.188625 46 H 5.531377 4.935446 4.371959 6.015867 9.490346 47 H 9.736101 8.529841 8.827662 10.759589 13.291305 48 H 7.849336 7.213749 6.441213 8.084015 11.919365 41 42 43 44 45 41 H 0.000000 42 H 6.242494 0.000000 43 H 10.483959 7.607974 0.000000 44 H 5.816763 4.166478 9.292140 0.000000 45 H 11.664033 9.214841 2.259809 10.086274 0.000000 46 H 8.483734 7.969036 4.792888 7.401023 4.297257 47 H 13.212221 11.100548 4.707226 11.247340 2.453509 48 H 10.526877 10.113148 6.344819 8.934258 4.959283 46 47 48 46 H 0.000000 47 H 4.957884 0.000000 48 H 2.480895 4.305230 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740121 0.0625207 0.0595476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3898411796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000002 0.000003 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1314 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001015 -0.000003550 -0.000001856 2 9 0.000000513 -0.000001754 -0.000000209 3 9 -0.000000907 0.000001248 0.000000001 4 8 -0.000000437 0.000001804 0.000000805 5 7 -0.000001102 0.000000761 0.000002316 6 7 -0.000000861 -0.000001546 -0.000000263 7 7 0.000000444 0.000001165 0.000003470 8 7 0.000001189 -0.000001218 0.000005070 9 7 -0.000001085 0.000001568 -0.000000124 10 6 -0.000000266 -0.000000453 0.000000247 11 6 0.000000519 0.000000103 -0.000001713 12 6 0.000000114 -0.000001476 0.000000262 13 6 -0.000000178 0.000000378 0.000000876 14 6 -0.000000367 0.000001298 -0.000001934 15 6 0.000000278 0.000000587 -0.000002469 16 6 0.000001368 -0.000000544 -0.000000409 17 6 -0.000000368 0.000001915 0.000000412 18 6 0.000001331 -0.000000818 -0.000001096 19 6 -0.000001612 -0.000000293 -0.000001385 20 6 -0.000000394 0.000001890 0.000000351 21 6 -0.000000031 -0.000002246 0.000003860 22 6 0.000000118 -0.000001685 -0.000001734 23 6 0.000000922 0.000000728 0.000001489 24 6 -0.000000133 -0.000000756 -0.000001483 25 6 -0.000000159 -0.000000876 0.000002944 26 6 -0.000000009 -0.000000879 -0.000002100 27 6 -0.000000258 0.000000600 0.000000297 28 6 -0.000000352 -0.000000414 -0.000002090 29 6 0.000000059 0.000001563 -0.000000318 30 6 -0.000000328 0.000000468 -0.000000196 31 6 0.000001175 0.000002051 -0.000001551 32 1 0.000000140 -0.000001667 -0.000001500 33 1 0.000000154 -0.000000986 0.000001188 34 1 0.000000171 -0.000002092 0.000001096 35 1 -0.000000338 0.000001617 -0.000001870 36 1 -0.000000343 0.000001135 -0.000002441 37 1 0.000000179 0.000000376 -0.000003542 38 1 0.000000094 0.000001392 0.000001393 39 1 -0.000000608 0.000002419 0.000000643 40 1 0.000000557 -0.000001115 -0.000000127 41 1 -0.000000461 0.000002982 0.000000887 42 1 0.000000134 -0.000002491 0.000003409 43 1 0.000000659 -0.000003037 -0.000001786 44 1 -0.000000448 0.000001179 0.000005183 45 1 0.000000453 -0.000002296 -0.000001519 46 1 -0.000000450 0.000001523 -0.000000776 47 1 0.000000288 -0.000001138 -0.000001483 48 1 -0.000000379 0.000002580 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005183 RMS 0.000001503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001172 RMS 0.000000305 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-10 DEPred=-1.94D-10 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.62D-04 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00061 0.00267 0.00312 0.00354 0.00518 Eigenvalues --- 0.00719 0.00977 0.01323 0.01446 0.01490 Eigenvalues --- 0.01790 0.01844 0.01937 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02152 0.02162 0.02171 Eigenvalues --- 0.02172 0.02189 0.02202 0.02206 0.02223 Eigenvalues --- 0.02234 0.02258 0.02264 0.02278 0.02365 Eigenvalues --- 0.02469 0.02510 0.02718 0.02902 0.03904 Eigenvalues --- 0.04854 0.04911 0.05417 0.05597 0.05677 Eigenvalues --- 0.05719 0.05907 0.06008 0.06496 0.06881 Eigenvalues --- 0.07113 0.08261 0.08558 0.09386 0.12533 Eigenvalues --- 0.14592 0.15294 0.15958 0.15962 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16043 0.16100 0.16136 0.16992 0.17460 Eigenvalues --- 0.17885 0.18937 0.20615 0.21493 0.22002 Eigenvalues --- 0.22555 0.22743 0.23436 0.23723 0.24091 Eigenvalues --- 0.24236 0.24579 0.24753 0.24955 0.25018 Eigenvalues --- 0.25164 0.25604 0.25836 0.26131 0.26828 Eigenvalues --- 0.27179 0.28049 0.28887 0.29421 0.30796 Eigenvalues --- 0.31849 0.32887 0.33766 0.34432 0.34486 Eigenvalues --- 0.34490 0.34581 0.34812 0.35082 0.35340 Eigenvalues --- 0.35397 0.35414 0.35477 0.35495 0.35542 Eigenvalues --- 0.35608 0.35623 0.35708 0.35973 0.36186 Eigenvalues --- 0.36841 0.41440 0.41631 0.42237 0.42475 Eigenvalues --- 0.42938 0.43661 0.44862 0.45368 0.46313 Eigenvalues --- 0.46642 0.46982 0.47325 0.47513 0.47616 Eigenvalues --- 0.48348 0.48662 0.49162 0.49963 0.52289 Eigenvalues --- 0.53013 0.53921 0.55831 0.56666 0.62202 Eigenvalues --- 0.65122 0.66156 1.27096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.27892642D-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= 6.07193765D-04 Quartic linear search produced a step of -0.09496. Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00001 0.00000 3.30839 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61979 0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R47 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87076 0.00000 0.00000 0.00000 0.00000 1.87076 A3 2.09750 -0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87343 0.00000 0.00000 0.00000 0.00000 1.87343 A10 1.90499 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97173 0.00000 0.00000 -0.00000 0.00000 1.97173 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89250 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 -0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 -0.00000 0.00000 0.00000 1.93102 A32 1.92011 0.00000 0.00000 0.00000 0.00000 1.92011 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 -0.00000 0.00000 0.00000 2.10875 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 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0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 -0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 -0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 -0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 -0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 -0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10118 -0.00000 -0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11010 0.00000 -0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.462789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748487 -1.719035 2.571731 2 9 0 -3.568842 -1.114835 1.743996 3 9 0 -7.012127 -1.112356 -1.424053 4 8 0 -0.871094 0.270576 -1.266960 5 7 0 -2.118207 2.042417 0.710854 6 7 0 1.546806 -1.022810 0.238440 7 7 0 -1.809824 2.736442 -0.406777 8 7 0 -3.471494 3.764298 0.718421 9 7 0 8.643668 0.965969 -1.664630 10 6 0 -1.558198 -0.216484 -0.142151 11 6 0 -0.888714 -1.568593 0.262972 12 6 0 -1.428057 0.804224 1.013322 13 6 0 -3.036806 -0.461683 -0.473973 14 6 0 -0.805919 -2.525855 -0.929179 15 6 0 0.475530 -1.388899 0.874223 16 6 0 -3.968701 -0.894918 0.470501 17 6 0 -3.518010 -0.261979 -1.770234 18 6 0 2.648898 -0.973462 1.062964 19 6 0 -5.305011 -1.120540 0.183609 20 6 0 -4.850702 -0.475137 -2.109707 21 6 0 -3.110289 2.667051 1.364966 22 6 0 2.401546 -1.319498 2.369129 23 6 0 -5.723656 -0.901287 -1.120629 24 6 0 3.943657 -0.566214 0.497778 25 6 0 -2.651607 3.756991 -0.358276 26 6 0 5.123765 -0.594210 1.256815 27 6 0 4.009787 -0.135870 -0.835933 28 6 0 6.332502 -0.201131 0.706602 29 6 0 5.213746 0.258924 -1.397544 30 6 0 6.385011 0.229512 -0.627693 31 6 0 7.629977 0.635378 -1.199646 32 1 0 -1.532197 -2.011899 1.029118 33 1 0 -0.368527 1.026893 1.163388 34 1 0 -1.846940 0.412246 1.940016 35 1 0 -0.149337 -2.116132 -1.698019 36 1 0 -1.796429 -2.689620 -1.361290 37 1 0 -0.407195 -3.491285 -0.606803 38 1 0 -1.060910 1.227176 -1.329435 39 1 0 -2.812357 0.062924 -2.526420 40 1 0 -5.990996 -1.455062 0.952575 41 1 0 -5.211088 -0.316762 -3.119853 42 1 0 -3.525233 2.297410 2.292377 43 1 0 3.084628 -1.357298 3.205617 44 1 0 -2.664834 4.518204 -1.126298 45 1 0 5.105347 -0.931763 2.287791 46 1 0 3.098855 -0.115031 -1.423454 47 1 0 7.238911 -0.227677 1.301954 48 1 0 5.253775 0.591505 -2.429422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437290 0.000000 3 F 8.749942 4.678968 0.000000 4 O 4.617049 4.273531 6.296782 0.000000 5 N 5.082255 3.624910 6.201683 2.933677 0.000000 6 N 2.562476 5.333387 8.719359 3.128149 4.801157 7 N 5.938664 4.748926 6.550729 2.775180 1.351247 8 N 7.163096 4.986704 6.395938 4.786430 2.190050 9 N 9.353602 12.848887 15.794975 9.548425 11.073374 10 C 3.865697 2.899530 5.673729 1.405182 2.478681 11 C 2.834330 3.095548 6.367919 2.392394 3.840787 12 C 3.678698 2.966418 6.387167 2.407213 1.449453 13 C 5.018535 2.372564 4.138744 2.419781 2.918588 14 C 3.914525 4.095191 6.384348 2.817512 5.028014 15 C 1.750722 4.145909 7.837318 3.025213 4.304427 16 C 5.229359 1.352789 3.591526 3.737956 3.479948 17 C 6.259287 3.616595 3.612733 2.746464 3.664081 18 C 2.538467 6.256524 9.976971 4.400741 5.651973 19 C 6.534995 2.334335 2.344971 4.868159 4.520842 20 C 7.403652 4.111375 2.355404 4.135648 4.664780 21 C 5.965248 3.828393 6.106298 4.205249 1.342482 22 C 1.712682 6.006514 10.151274 5.143895 5.872011 23 C 7.496057 3.590946 1.340438 4.994200 5.001898 24 C 3.979873 7.634900 11.136467 5.195800 6.602768 25 C 7.080426 5.384752 6.622730 4.018833 2.089812 26 C 4.705028 8.721801 12.439268 6.561678 7.726320 27 C 4.975405 8.065360 11.080704 4.916705 6.685042 28 C 6.079799 9.997383 13.544340 7.483933 8.743455 29 C 6.293330 9.428168 12.302564 6.086252 7.834776 30 C 6.767831 10.320435 13.487702 7.284326 8.796763 31 C 8.192768 11.710757 14.747751 8.509161 10.032789 32 H 2.768925 2.337456 6.070985 3.304349 4.108793 33 H 3.281961 3.894371 7.443699 2.594452 2.073031 34 H 3.417260 2.309838 6.349845 3.355151 2.059583 35 H 4.381157 4.954097 6.941218 2.530438 5.193519 36 H 4.784066 3.906942 5.449331 3.102886 5.175857 37 H 3.818317 4.601063 7.067696 3.847416 5.940172 38 H 5.212789 4.606595 6.395259 0.977250 2.438293 39 H 6.468859 4.493978 4.498284 2.323330 3.857484 40 H 6.936280 2.570784 2.609313 5.841024 5.223916 41 H 8.359248 5.195278 2.598547 4.755389 5.459483 42 H 5.871504 3.456305 6.131622 4.880716 2.132126 43 H 2.447493 6.816436 11.110279 6.188834 6.697119 44 H 8.014320 6.386466 7.119748 4.612985 3.131045 45 H 4.436513 8.693147 12.674525 7.056892 7.969455 46 H 4.904953 7.449197 10.160050 3.991701 6.035527 47 H 6.779534 10.853110 14.536363 8.521723 9.646677 48 H 7.116723 9.907956 12.424422 6.242462 8.143255 6 7 8 9 10 6 N 0.000000 7 N 5.080870 0.000000 8 N 6.951987 2.254708 0.000000 9 N 7.611989 10.676716 12.660440 0.000000 10 C 3.230489 2.975418 4.499767 10.382400 0.000000 11 C 2.496044 4.453126 5.942888 10.050173 1.562221 12 C 3.576074 2.428145 3.608966 10.422919 1.547223 13 C 4.672461 3.426076 4.412445 11.827482 1.535092 14 C 3.026184 5.382611 7.027511 10.100912 2.553142 15 C 1.298412 4.886945 6.492974 8.871847 2.558050 16 C 5.521867 4.314758 4.692225 12.926467 2.578010 17 C 5.501454 3.710450 4.733548 12.223969 2.548252 18 C 1.377274 5.983622 7.747534 6.865743 4.441281 19 C 6.852733 5.238435 5.244945 14.224457 3.868080 20 C 6.836801 4.739319 5.279520 13.578398 3.844315 21 C 6.047534 2.198886 1.323798 12.256739 3.604880 22 C 2.314830 6.472398 7.941185 7.775517 4.816922 23 C 7.397395 5.390801 5.497455 14.498365 4.333291 24 C 2.453698 6.695393 8.589906 5.395711 5.549976 25 C 6.389776 1.323809 1.353346 11.708100 4.126833 26 C 3.743717 7.869907 9.652198 4.833086 6.837281 27 C 2.829703 6.504016 8.578863 4.834629 5.611622 28 C 4.878240 8.727337 10.575590 3.510891 7.936232 29 C 4.214943 7.513338 9.601997 3.512209 6.903713 30 C 5.072152 8.572562 10.557340 2.592131 7.970523 31 C 6.467044 9.703245 11.692382 1.163215 9.287978 32 H 3.329223 4.968461 6.100972 10.939479 2.143843 33 H 2.953864 2.732272 4.161705 9.445690 2.160031 34 H 4.058603 3.303134 3.920168 11.106437 2.194103 35 H 2.796806 5.288855 7.173239 9.317585 2.830950 36 H 4.063817 5.509393 6.984561 11.065757 2.767572 37 H 3.259742 6.386858 7.986841 10.144172 3.502147 38 H 3.784291 1.920951 4.054826 9.713878 1.934191 39 H 5.274995 3.556074 4.966248 11.523832 2.708455 40 H 7.583884 6.074434 5.800383 15.062688 4.730983 41 H 7.579299 5.315208 5.866309 13.989902 4.713849 42 H 6.400633 3.228128 2.152205 12.865178 4.014451 43 H 3.358708 7.332378 8.683296 7.747245 5.836510 44 H 7.092479 2.103195 2.149898 11.865513 4.960892 45 H 4.107475 8.278648 9.903440 5.634069 7.128750 46 H 2.448431 5.767119 7.925043 5.654350 4.831168 47 H 5.844943 9.673953 11.445049 3.492672 8.914858 48 H 4.844082 7.654168 9.803360 3.495212 7.231006 11 12 13 14 15 11 C 0.000000 12 C 2.546405 0.000000 13 C 2.526389 2.530344 0.000000 14 C 1.531154 3.905099 3.073252 0.000000 15 C 1.505682 2.907367 3.874773 2.487376 0.000000 16 C 3.159624 3.104289 1.395763 3.823905 4.489787 17 C 3.571326 3.640450 1.397044 3.631522 4.920514 18 C 3.675441 4.447943 5.911965 4.279524 2.220753 19 C 4.439677 4.407257 2.451788 4.843041 5.827831 20 C 4.745798 4.806721 2.442544 4.686082 6.173130 21 C 4.908204 2.534498 3.629886 6.126949 5.435959 22 C 3.914557 4.584132 6.196350 4.756256 2.439078 23 C 5.073097 5.090646 2.798317 5.182665 6.530474 24 C 4.940820 5.567692 7.048552 5.332436 3.584192 25 C 5.644076 3.478101 4.237803 6.573177 6.146399 26 C 6.171470 6.703826 8.343147 6.608401 4.731173 27 C 5.220690 5.820109 7.063402 5.376965 4.121370 28 C 7.362929 7.831417 9.446988 7.683565 5.978546 29 C 6.583096 7.086831 8.333299 6.649115 5.506991 30 C 7.545432 8.004202 9.448386 7.706647 6.308484 31 C 8.919913 9.325970 10.747577 9.012818 7.719116 32 H 1.094335 2.818092 2.631787 2.150944 2.107863 33 H 2.796049 1.093026 3.466486 4.146344 2.575286 34 H 2.766658 1.089895 2.829642 4.236561 3.126324 35 H 2.166094 4.185089 3.545838 1.090911 2.745133 36 H 2.172297 4.240451 2.699920 1.093000 3.442555 37 H 2.164512 4.703016 4.013849 1.093143 2.718946 38 H 3.222071 2.408775 2.736462 3.782918 3.749747 39 H 3.760713 3.872414 2.130288 3.644002 4.947966 40 H 5.149925 5.092002 3.427694 5.618953 6.467339 41 H 5.629699 5.714111 3.427708 5.393020 7.031340 42 H 5.100559 2.874671 3.937493 6.406012 5.621934 43 H 4.948864 5.462844 7.198157 5.796415 3.499113 44 H 6.491053 4.461080 5.036185 7.287879 6.982680 45 H 6.358790 6.879193 8.610632 6.916147 4.862341 46 H 4.567011 5.222628 6.218361 4.615587 3.712667 47 H 8.302760 8.732953 10.430678 8.659034 6.875661 48 H 7.045934 7.519616 8.582932 6.977718 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371630 0.000000 18 C 6.644532 6.823781 0.000000 19 C 1.385257 2.783524 8.003722 0.000000 20 C 2.758916 1.391670 8.158319 2.425333 0.000000 21 C 3.771546 4.309865 6.820028 4.534121 4.997573 22 C 6.660713 7.300262 1.373678 8.012933 8.565513 23 C 2.368882 2.386541 8.652916 1.387217 1.386336 24 C 7.919229 7.804672 1.470268 9.270590 9.173223 25 C 4.905290 4.346999 7.245168 5.578934 5.080791 26 C 9.131355 9.162624 2.511249 10.497055 10.527945 27 C 8.120295 7.586604 2.481812 9.422023 8.958006 28 C 10.327239 10.157313 3.780533 11.685485 11.535628 29 C 9.441307 8.755216 3.761824 10.726007 10.116281 30 C 10.472331 9.980821 4.273641 11.795654 11.354916 31 C 11.817806 11.198591 5.702536 13.126712 12.562993 32 H 2.737928 3.852538 4.308254 3.967812 4.819370 33 H 4.139409 4.492947 3.621651 5.471774 5.749708 34 H 2.893099 4.124683 4.785600 4.170450 5.119598 35 H 4.558660 3.845914 4.093757 5.577876 4.996517 36 H 3.360830 3.004083 5.346320 4.142327 3.846120 37 H 4.537183 4.632403 4.297355 5.498526 5.576793 38 H 4.024711 2.906755 4.932450 5.080696 4.227199 39 H 3.352034 1.084124 6.616879 3.867579 2.148955 40 H 2.153099 3.866885 8.654011 1.083416 3.411465 41 H 3.842972 2.165868 8.927856 3.401138 1.084138 42 H 3.702277 4.801597 7.094361 4.392824 5.368634 43 H 7.579189 8.339884 2.219944 8.920462 9.591681 44 H 5.792385 4.898235 7.949025 6.362533 5.538823 45 H 9.254310 9.553977 2.745193 10.622560 10.893549 46 H 7.358372 6.627575 2.668641 8.615026 7.987244 47 H 11.258201 11.187085 4.656343 12.625287 12.564211 48 H 9.781261 8.837827 4.629392 11.011221 10.165648 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073549 8.852808 0.000000 24 C 7.807956 2.539193 9.807571 0.000000 25 C 2.089957 7.664452 5.631893 7.932240 0.000000 26 C 8.857040 3.028822 11.109143 1.403415 9.055267 27 C 7.962149 3.776220 9.767642 1.402980 7.730245 28 C 9.890714 4.412160 12.213924 2.425588 9.874963 29 C 9.095059 4.958600 11.002251 2.426154 8.670659 30 C 10.003650 5.219997 12.171339 2.803582 9.704440 31 C 11.227567 6.625269 13.441990 4.232497 10.777910 32 H 4.949317 4.213001 4.839752 5.688348 6.038048 33 H 3.201252 3.825267 6.132864 4.644992 3.870575 34 H 2.647806 4.607896 5.110953 6.047185 4.137263 35 H 6.405306 4.866551 5.734305 4.896567 6.523023 36 H 6.152448 5.780679 4.321940 6.396372 6.579981 37 H 7.008544 4.632694 5.936065 5.357803 7.591881 38 H 3.678722 5.670408 5.129830 5.621445 3.142202 39 H 4.691815 7.284386 3.373664 7.428682 4.286353 40 H 5.045826 8.512330 2.162478 9.984700 6.327350 41 H 5.781876 9.438570 2.145062 9.846768 5.547316 42 H 1.081159 6.943675 5.168494 8.197881 3.149533 43 H 7.613172 1.080621 9.823961 2.948922 8.471226 44 H 3.135537 8.483217 6.223126 8.494767 1.081424 45 H 9.016638 2.732672 11.352778 2.165017 9.442268 46 H 7.353145 4.039885 8.862652 2.146716 7.013913 47 H 10.746598 5.072577 13.204196 3.408813 10.791491 48 H 9.416095 5.900274 11.155508 3.409578 8.763847 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789028 0.000000 29 C 2.789544 1.385924 2.427076 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452951 2.453376 1.428915 32 H 6.809075 6.140968 8.076905 7.520178 8.393516 33 H 5.727300 4.951660 6.827919 6.189501 7.032358 34 H 7.076047 6.504427 8.294625 7.811280 8.625052 35 H 6.233208 4.686464 7.173818 5.873145 7.024624 36 H 7.689882 6.364730 8.749187 7.605115 8.717537 37 H 6.515951 5.551670 7.614044 6.803258 7.744599 38 H 6.946678 5.273842 7.800516 6.349288 7.545165 39 H 8.816276 7.031282 9.703124 8.107473 9.392790 40 H 11.152199 10.244740 12.389571 11.576142 12.589702 41 H 11.226815 9.501240 12.161810 10.581821 11.873449 42 H 9.178182 8.513736 10.292343 9.702613 10.536411 43 H 2.922022 4.322260 4.257991 5.323008 5.301392 44 H 9.616562 8.142191 10.323938 8.960304 10.027022 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873116 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409599 2.159099 48 H 3.874425 2.148439 3.409776 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793921 0.000000 33 H 8.349448 3.256749 0.000000 34 H 9.985951 2.608693 1.779507 0.000000 35 H 8.266614 3.059484 4.256089 4.744454 0.000000 36 H 9.996943 2.498634 4.714379 4.530203 1.776285 37 H 9.054112 2.475974 4.852731 4.878187 1.774342 38 H 8.711980 4.034413 2.594933 3.459951 3.484900 39 H 10.541840 4.311097 4.529485 4.582915 3.539239 40 H 13.947506 4.494087 6.149529 4.651353 6.448849 41 H 13.018707 5.798421 6.603178 6.119740 5.557038 42 H 11.806579 4.913060 3.585196 2.548464 6.841000 43 H 6.636060 5.145943 4.666835 5.390121 5.922838 44 H 11.002947 6.969284 4.764970 5.189423 7.118215 45 H 4.581693 6.841633 5.921479 7.089542 6.700830 46 H 4.598290 5.573138 4.474202 6.004318 3.824989 47 H 2.675033 8.954899 7.711437 9.130680 8.194651 48 H 2.675932 8.049138 6.686414 8.339321 6.087682 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985385 4.818030 0.000000 39 H 3.156919 4.701291 2.419881 0.000000 40 H 4.946969 6.144648 6.058690 4.950903 0.000000 41 H 4.514742 6.282548 4.776329 2.500047 4.299844 42 H 6.419386 7.185847 4.509525 5.359285 4.685734 43 H 6.815896 5.592967 6.665711 8.345521 9.351616 44 H 7.263750 8.337788 3.666701 4.672432 7.145976 45 H 8.002523 6.731861 7.467803 9.319661 11.188632 46 H 5.531381 4.935423 4.371957 6.015865 9.490343 47 H 9.736087 8.529796 8.827675 10.759596 13.291313 48 H 7.849335 7.213716 6.441219 8.084015 11.919364 41 42 43 44 45 41 H 0.000000 42 H 6.242454 0.000000 43 H 10.483950 7.607967 0.000000 44 H 5.816749 4.166480 9.292111 0.000000 45 H 11.664034 9.214906 2.259821 10.086320 0.000000 46 H 8.483727 7.969054 4.792884 7.401032 4.297256 47 H 13.212222 11.100622 4.707233 11.247398 2.453509 48 H 10.526871 10.113184 6.344817 8.934286 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480896 4.305229 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740129 0.0625205 0.0595475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3899142304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000001 -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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1347 327. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 -0.000000073 -0.000001456 -0.000002121 2 9 0.000000324 -0.000001762 -0.000000293 3 9 -0.000000753 0.000001193 0.000000126 4 8 -0.000000019 0.000001210 0.000000292 5 7 -0.000000957 0.000000048 0.000002933 6 7 -0.000000300 -0.000000475 -0.000000423 7 7 0.000000134 0.000000265 0.000002375 8 7 0.000000025 -0.000001837 0.000004060 9 7 -0.000000978 0.000001697 -0.000000278 10 6 0.000000130 -0.000000500 0.000000882 11 6 0.000000226 -0.000000153 -0.000001537 12 6 0.000000340 -0.000001327 0.000000413 13 6 -0.000000395 0.000000421 -0.000000439 14 6 -0.000000305 0.000000744 -0.000002538 15 6 0.000000528 -0.000001303 -0.000001537 16 6 0.000000515 -0.000000794 0.000000301 17 6 -0.000000178 0.000001871 0.000000652 18 6 0.000000053 0.000000021 -0.000001220 19 6 -0.000000734 -0.000000278 -0.000000663 20 6 -0.000000822 0.000001798 0.000000553 21 6 0.000000701 -0.000001345 0.000003684 22 6 0.000000967 -0.000003423 -0.000001684 23 6 0.000000857 0.000001038 0.000000605 24 6 0.000000227 -0.000000445 -0.000001266 25 6 0.000000182 0.000000452 0.000005139 26 6 0.000000541 -0.000000924 -0.000001883 27 6 -0.000000238 0.000000922 -0.000000828 28 6 -0.000000597 -0.000000628 -0.000001438 29 6 0.000000035 0.000001363 -0.000000058 30 6 -0.000000128 0.000000828 -0.000000983 31 6 0.000000549 0.000001665 -0.000001046 32 1 0.000000460 -0.000001370 -0.000001511 33 1 0.000000147 -0.000001021 0.000001285 34 1 0.000000159 -0.000002071 0.000000965 35 1 -0.000000325 0.000001693 -0.000001872 36 1 -0.000000235 0.000001247 -0.000002372 37 1 0.000000001 0.000000493 -0.000003461 38 1 -0.000000134 0.000001710 0.000001326 39 1 -0.000000396 0.000002437 0.000000758 40 1 0.000000423 -0.000001169 -0.000000142 41 1 -0.000000543 0.000002987 0.000000781 42 1 0.000000144 -0.000002238 0.000003196 43 1 0.000000859 -0.000003273 -0.000001923 44 1 -0.000000403 0.000001010 0.000005147 45 1 0.000000410 -0.000002314 -0.000001528 46 1 -0.000000250 0.000001524 -0.000000649 47 1 0.000000323 -0.000001134 -0.000001400 48 1 -0.000000497 0.000002603 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000722 RMS 0.000000198 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 22 DE= -5.32D-11 DEPred=-7.46D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 1.32D-04 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00059 0.00270 0.00299 0.00351 0.00516 Eigenvalues --- 0.00690 0.00980 0.01322 0.01448 0.01492 Eigenvalues --- 0.01792 0.01850 0.01955 0.02048 0.02062 Eigenvalues --- 0.02125 0.02131 0.02155 0.02162 0.02171 Eigenvalues --- 0.02172 0.02187 0.02202 0.02206 0.02230 Eigenvalues --- 0.02239 0.02261 0.02269 0.02283 0.02464 Eigenvalues --- 0.02507 0.02611 0.02774 0.02915 0.03888 Eigenvalues --- 0.04859 0.04939 0.05424 0.05599 0.05676 Eigenvalues --- 0.05710 0.05842 0.06038 0.06524 0.06790 Eigenvalues --- 0.07202 0.08233 0.08573 0.09375 0.12558 Eigenvalues --- 0.14610 0.15369 0.15948 0.15968 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16022 0.16116 0.16135 0.16962 0.17480 Eigenvalues --- 0.18003 0.18949 0.20316 0.21688 0.22014 Eigenvalues --- 0.22619 0.22765 0.23382 0.23848 0.24107 Eigenvalues --- 0.24152 0.24584 0.24757 0.24923 0.25008 Eigenvalues --- 0.25103 0.25642 0.25822 0.26132 0.26671 Eigenvalues --- 0.27231 0.28000 0.29002 0.29434 0.31112 Eigenvalues --- 0.32012 0.32854 0.33601 0.34426 0.34466 Eigenvalues --- 0.34495 0.34547 0.34800 0.35021 0.35338 Eigenvalues --- 0.35395 0.35415 0.35478 0.35492 0.35535 Eigenvalues --- 0.35604 0.35615 0.35682 0.35945 0.36211 Eigenvalues --- 0.36448 0.41185 0.41593 0.42297 0.42546 Eigenvalues --- 0.42895 0.43700 0.44871 0.45398 0.46273 Eigenvalues --- 0.46617 0.46751 0.47245 0.47453 0.47551 Eigenvalues --- 0.47838 0.48645 0.49020 0.49887 0.52108 Eigenvalues --- 0.53028 0.54182 0.56003 0.56507 0.61067 Eigenvalues --- 0.64665 0.66464 1.26626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.57644276D-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: 0.43924 0.56076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 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Maximum Force 0.000001 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=-4.150591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.719039 2.571724 2 9 0 -3.568833 -1.114844 1.743995 3 9 0 -7.012134 -1.112349 -1.424036 4 8 0 -0.871097 0.270576 -1.266968 5 7 0 -2.118207 2.042416 0.710851 6 7 0 1.546806 -1.022806 0.238439 7 7 0 -1.809824 2.736441 -0.406780 8 7 0 -3.471489 3.764299 0.718423 9 7 0 8.643672 0.965969 -1.664623 10 6 0 -1.558199 -0.216485 -0.142157 11 6 0 -0.888713 -1.568595 0.262964 12 6 0 -1.428057 0.804222 1.013316 13 6 0 -3.036808 -0.461684 -0.473975 14 6 0 -0.805918 -2.525855 -0.929190 15 6 0 0.475530 -1.388900 0.874217 16 6 0 -3.968698 -0.894924 0.470503 17 6 0 -3.518018 -0.261973 -1.770232 18 6 0 2.648898 -0.973461 1.062964 19 6 0 -5.305010 -1.120543 0.183616 20 6 0 -4.850712 -0.475130 -2.109699 21 6 0 -3.110285 2.667052 1.364968 22 6 0 2.401545 -1.319511 2.369125 23 6 0 -5.723661 -0.901284 -1.120618 24 6 0 3.943657 -0.566212 0.497780 25 6 0 -2.651603 3.756993 -0.358274 26 6 0 5.123760 -0.594187 1.256825 27 6 0 4.009794 -0.135889 -0.835937 28 6 0 6.332498 -0.201108 0.706614 29 6 0 5.213754 0.258904 -1.397547 30 6 0 6.385014 0.229513 -0.627688 31 6 0 7.629981 0.635378 -1.199640 32 1 0 -1.532194 -2.011903 1.029109 33 1 0 -0.368527 1.026891 1.163384 34 1 0 -1.846941 0.412243 1.940009 35 1 0 -0.149337 -2.116128 -1.698028 36 1 0 -1.796429 -2.689618 -1.361301 37 1 0 -0.407194 -3.491285 -0.606816 38 1 0 -1.060909 1.227177 -1.329441 39 1 0 -2.812369 0.062933 -2.526420 40 1 0 -5.990991 -1.455068 0.952585 41 1 0 -5.211104 -0.316749 -3.119842 42 1 0 -3.525228 2.297413 2.292380 43 1 0 3.084628 -1.357323 3.205612 44 1 0 -2.664832 4.518206 -1.126296 45 1 0 5.105339 -0.931720 2.287808 46 1 0 3.098866 -0.115066 -1.423465 47 1 0 7.238903 -0.227637 1.301973 48 1 0 5.253787 0.591468 -2.429430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749935 4.678969 0.000000 4 O 4.617051 4.273531 6.296784 0.000000 5 N 5.082254 3.624913 6.201678 2.933678 0.000000 6 N 2.562475 5.333380 8.719364 3.128153 4.801154 7 N 5.938663 4.748931 6.550727 2.775179 1.351247 8 N 7.163092 4.986713 6.395936 4.786430 2.190048 9 N 9.353604 12.848882 15.794986 9.548431 11.073376 10 C 3.865695 2.899529 5.673729 1.405182 2.478682 11 C 2.834328 3.095543 6.367921 2.392394 3.840788 12 C 3.678697 2.966417 6.387163 2.407213 1.449454 13 C 5.018531 2.372564 4.138744 2.419782 2.918588 14 C 3.914526 4.095188 6.384355 2.817510 5.028015 15 C 1.750721 4.145901 7.837319 3.025217 4.304427 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259286 3.616595 3.612733 2.746466 3.664076 18 C 2.538467 6.256515 9.976974 4.400747 5.651972 19 C 6.534986 2.334336 2.344971 4.868161 4.520841 20 C 7.403649 4.111375 2.355404 4.135651 4.664774 21 C 5.965245 3.828403 6.106296 4.205252 1.342482 22 C 1.712682 6.006505 10.151274 5.143903 5.872018 23 C 7.496050 3.590946 1.340439 4.994201 5.001894 24 C 3.979873 7.634891 11.136472 5.195807 6.602767 25 C 7.080424 5.384760 6.622731 4.018834 2.089812 26 C 4.705029 8.721789 12.439270 6.561681 7.726309 27 C 4.975405 8.065358 11.080715 4.916716 6.685055 28 C 6.079800 9.997372 13.544344 7.483936 8.743445 29 C 6.293330 9.428166 12.302576 6.086263 7.834788 30 C 6.767833 10.320429 13.487711 7.284333 8.796764 31 C 8.192769 11.710752 14.747761 8.509168 10.032791 32 H 2.768921 2.337451 6.070985 3.304350 4.108796 33 H 3.281961 3.894368 7.443696 2.594455 2.073031 34 H 3.417258 2.309833 6.349835 3.355151 2.059583 35 H 4.381158 4.954094 6.941227 2.530436 5.193519 36 H 4.784066 3.906941 5.449339 3.102883 5.175857 37 H 3.818320 4.601059 7.067702 3.847415 5.940173 38 H 5.212789 4.606599 6.395265 0.977250 2.438295 39 H 6.468861 4.493978 4.498285 2.323332 3.857478 40 H 6.936268 2.570783 2.609314 5.841025 5.223915 41 H 8.359248 5.195278 2.598547 4.755392 5.459476 42 H 5.871501 3.456317 6.131618 4.880721 2.132127 43 H 2.447494 6.816427 11.110278 6.188844 6.697130 44 H 8.014318 6.386473 7.119750 4.612985 3.131045 45 H 4.436515 8.693131 12.674525 7.056893 7.969435 46 H 4.904952 7.449199 10.160064 3.991718 6.035551 47 H 6.779535 10.853096 14.536365 8.521724 9.646661 48 H 7.116722 9.907957 12.424437 6.242475 8.143274 6 7 8 9 10 6 N 0.000000 7 N 5.080868 0.000000 8 N 6.951982 2.254707 0.000000 9 N 7.611989 10.676719 12.660439 0.000000 10 C 3.230490 2.975418 4.499769 10.382402 0.000000 11 C 2.496045 4.453126 5.942889 10.050173 1.562221 12 C 3.576071 2.428145 3.608965 10.422920 1.547222 13 C 4.672463 3.426077 4.412447 11.827487 1.535093 14 C 3.026190 5.382610 7.027512 10.100914 2.553142 15 C 1.298411 4.886945 6.492972 8.871847 2.558051 16 C 5.521865 4.314761 4.692231 12.926468 2.578010 17 C 5.501461 3.710446 4.733544 12.223981 2.548253 18 C 1.377274 5.983621 7.747530 6.865744 4.441283 19 C 6.852733 5.238436 5.244950 14.224460 3.868080 20 C 6.836808 4.739316 5.279516 13.578412 3.844316 21 C 6.047530 2.198887 1.323798 12.256737 3.604883 22 C 2.314830 6.472406 7.941189 7.775519 4.816926 23 C 7.397398 5.390799 5.497455 14.498373 4.333291 24 C 2.453697 6.695394 8.589901 5.395712 5.549977 25 C 6.389772 1.323809 1.353345 11.708101 4.126835 26 C 3.743718 7.869896 9.652180 4.833087 6.837279 27 C 2.829702 6.504030 8.578875 4.834630 5.611628 28 C 4.878240 8.727328 10.575574 3.510891 7.936230 29 C 4.214942 7.513352 9.602008 3.512209 6.903719 30 C 5.072152 8.572564 10.557338 2.592131 7.970526 31 C 6.467044 9.703248 11.692380 1.163215 9.287981 32 H 3.329222 4.968463 6.100976 10.939478 2.143844 33 H 2.953860 2.732272 4.161702 9.445691 2.160032 34 H 4.058599 3.303134 3.920167 11.106438 2.194102 35 H 2.796813 5.288853 7.173239 9.317589 2.830949 36 H 4.063822 5.509392 6.984563 11.065759 2.767571 37 H 3.259749 6.386858 7.986843 10.144174 3.502147 38 H 3.784290 1.920951 4.054828 9.713881 1.934193 39 H 5.275005 3.556066 4.966241 11.523847 2.708455 40 H 7.583880 6.074436 5.800389 15.062688 4.730982 41 H 7.579308 5.315202 5.866301 13.989920 4.713850 42 H 6.400630 3.228130 2.152204 12.865176 4.014456 43 H 3.358708 7.332390 8.683306 7.747248 5.836515 44 H 7.092476 2.103195 2.149898 11.865515 4.960894 45 H 4.107477 8.278629 9.903411 5.634070 7.128746 46 H 2.448429 5.767146 7.925069 5.654350 4.831179 47 H 5.844944 9.673937 11.445025 3.492673 8.914855 48 H 4.844080 7.654190 9.803381 3.495212 7.231014 11 12 13 14 15 11 C 0.000000 12 C 2.546405 0.000000 13 C 2.526389 2.530342 0.000000 14 C 1.531154 3.905099 3.073254 0.000000 15 C 1.505682 2.907366 3.874773 2.487378 0.000000 16 C 3.159622 3.104287 1.395763 3.823905 4.489783 17 C 3.571329 3.640446 1.397044 3.631528 4.920518 18 C 3.675442 4.447942 5.911966 4.279528 2.220753 19 C 4.439676 4.407254 2.451788 4.843043 5.827828 20 C 4.745801 4.806717 2.442544 4.686089 6.173133 21 C 4.908207 2.534498 3.629890 6.126952 5.435959 22 C 3.914557 4.584138 6.196351 4.756256 2.439078 23 C 5.073098 5.090642 2.798316 5.182670 6.530474 24 C 4.940821 5.567691 7.048555 5.332439 3.584192 25 C 5.644077 3.478100 4.237806 6.573178 6.146398 26 C 6.171472 6.703817 8.343146 6.608410 4.731174 27 C 5.220689 5.820118 7.063409 5.376961 4.121369 28 C 7.362930 7.831410 9.446988 7.683573 5.978547 29 C 6.583096 7.086839 8.333306 6.649112 5.506990 30 C 7.545432 8.004203 9.448391 7.706650 6.308485 31 C 8.919913 9.325971 10.747582 9.012821 7.719117 32 H 1.094335 2.818094 2.631787 2.150944 2.107862 33 H 2.796050 1.093026 3.466485 4.146345 2.575286 34 H 2.766658 1.089895 2.829638 4.236561 3.126323 35 H 2.166094 4.185088 3.545840 1.090911 2.745135 36 H 2.172297 4.240450 2.699921 1.093000 3.442557 37 H 2.164513 4.703017 4.013850 1.093143 2.718949 38 H 3.222071 2.408775 2.736466 3.782918 3.749748 39 H 3.760717 3.872410 2.130288 3.644010 4.947972 40 H 5.149923 5.091998 3.427693 5.618954 6.467334 41 H 5.629703 5.714106 3.427708 5.393029 7.031345 42 H 5.100564 2.874673 3.937498 6.406018 5.621935 43 H 4.948864 5.462854 7.198160 5.796414 3.499114 44 H 6.491054 4.461079 5.036188 7.287880 6.982680 45 H 6.358794 6.879178 8.610629 6.916162 4.862344 46 H 4.567009 5.222645 6.218373 4.615577 3.712666 47 H 8.302762 8.732941 10.430676 8.659044 6.875662 48 H 7.045932 7.519628 8.582942 6.977711 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644528 6.823787 0.000000 19 C 1.385258 2.783524 8.003720 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771553 4.309863 6.820024 4.534125 4.997570 22 C 6.660709 7.300267 1.373678 8.012929 8.565517 23 C 2.368882 2.386540 8.652917 1.387217 1.386336 24 C 7.919227 7.804681 1.470268 9.270589 9.173231 25 C 4.905297 4.346997 7.245166 5.578940 5.080790 26 C 9.131349 9.162629 2.511249 10.497051 10.527951 27 C 8.120298 7.586617 2.481812 9.422027 8.958019 28 C 10.327234 10.157320 3.780533 11.685482 11.535636 29 C 9.441310 8.755230 3.761824 10.726012 10.116295 30 C 10.472331 9.980832 4.273641 11.795657 11.354928 31 C 11.817807 11.198603 5.702537 13.126715 12.563006 32 H 2.737925 3.852540 4.308253 3.967810 4.819372 33 H 4.139406 4.492947 3.621650 5.471771 5.749706 34 H 2.893092 4.124677 4.785598 4.170442 5.119590 35 H 4.558660 3.845922 4.093762 5.577879 4.996526 36 H 3.360831 3.004089 5.346324 4.142331 3.846128 37 H 4.537181 4.632409 4.297360 5.498527 5.576800 38 H 4.024716 2.906759 4.932452 5.080701 4.227204 39 H 3.352034 1.084124 6.616889 3.867579 2.148956 40 H 2.153099 3.866885 8.654005 1.083416 3.411466 41 H 3.842972 2.165868 8.927865 3.401138 1.084138 42 H 3.702285 4.801596 7.094358 4.392827 5.368631 43 H 7.579185 8.339890 2.219944 8.920457 9.591685 44 H 5.792392 4.898234 7.949025 6.362539 5.538822 45 H 9.254301 9.553980 2.745193 10.622553 10.893553 46 H 7.358379 6.627592 2.668641 8.615034 7.987261 47 H 11.258194 11.187090 4.656343 12.625283 12.564217 48 H 9.781267 8.837843 4.629391 11.011230 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073548 8.852807 0.000000 24 C 7.807951 2.539193 9.807575 0.000000 25 C 2.089958 7.664458 5.631895 7.932237 0.000000 26 C 8.857023 3.028822 11.109144 1.403415 9.055252 27 C 7.962159 3.776221 9.767651 1.402980 7.730259 28 C 9.890699 4.412161 12.213926 2.425587 9.874950 29 C 9.095069 4.958602 11.002262 2.426154 8.670672 30 C 10.003648 5.219999 12.171346 2.803583 9.704440 31 C 11.227565 6.625271 13.441998 4.232498 10.777910 32 H 4.949322 4.212999 4.839751 5.688347 6.038052 33 H 3.201249 3.825274 6.132860 4.644991 3.870573 34 H 2.647806 4.607901 5.110944 6.047183 4.137263 35 H 6.405308 4.866553 5.734312 4.896572 6.523023 36 H 6.152452 5.780680 4.321946 6.396376 6.579982 37 H 7.008548 4.632694 5.936069 5.357807 7.591882 38 H 3.678725 5.670415 5.129834 5.621447 3.142203 39 H 4.691811 7.284395 3.373665 7.428694 4.286348 40 H 5.045830 8.512322 2.162479 9.984696 6.327356 41 H 5.781871 9.438576 2.145062 9.846780 5.547312 42 H 1.081159 6.943678 5.168493 8.197877 3.149534 43 H 7.613180 1.080621 9.823960 2.948923 8.471238 44 H 3.135538 8.483224 6.223129 8.494766 1.081424 45 H 9.016610 2.732671 11.352776 2.165018 9.442242 46 H 7.353168 4.039887 8.862665 2.146716 7.013940 47 H 10.746575 5.072577 13.204197 3.408813 10.791470 48 H 9.416114 5.900276 11.155521 3.409578 8.763871 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809075 6.140966 8.076904 7.520176 8.393516 33 H 5.727290 4.951670 6.827910 6.189510 7.032358 34 H 7.076038 6.504434 8.294618 7.811287 8.625053 35 H 6.233219 4.686461 7.173827 5.873143 7.024628 36 H 7.689891 6.364728 8.749195 7.605114 8.717540 37 H 6.515965 5.551663 7.614054 6.803252 7.744602 38 H 6.946674 5.273853 7.800512 6.349298 7.545168 39 H 8.816285 7.031299 9.703134 8.107490 9.392804 40 H 11.152191 10.244742 12.389564 11.576145 12.589701 41 H 11.226825 9.501257 12.161821 10.581840 11.873465 42 H 9.178165 8.513746 10.292328 9.702622 10.536408 43 H 2.922021 4.322262 4.257991 5.323010 5.301395 44 H 9.616548 8.142207 10.323925 8.960320 10.027024 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793921 0.000000 33 H 8.349449 3.256751 0.000000 34 H 9.985952 2.608695 1.779508 0.000000 35 H 8.266618 3.059483 4.256089 4.744453 0.000000 36 H 9.996946 2.498635 4.714379 4.530202 1.776285 37 H 9.054114 2.475974 4.852734 4.878188 1.774342 38 H 8.711983 4.034415 2.594934 3.459952 3.484898 39 H 10.541855 4.311099 4.529484 4.582909 3.539248 40 H 13.947506 4.494084 6.149525 4.651344 6.448850 41 H 13.018724 5.798424 6.603177 6.119732 5.557050 42 H 11.806577 4.913068 3.585194 2.548466 6.841005 43 H 6.636063 5.145940 4.666847 5.390129 5.922838 44 H 11.002950 6.969287 4.764969 5.189423 7.118215 45 H 4.581693 6.841635 5.921461 7.089527 6.700846 46 H 4.598290 5.573135 4.474222 6.004333 3.824978 47 H 2.675033 8.954899 7.711423 9.130668 8.194663 48 H 2.675932 8.049135 6.686428 8.339332 6.087674 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985384 4.818030 0.000000 39 H 3.156924 4.701298 2.419883 0.000000 40 H 4.946972 6.144648 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419392 7.185854 4.509529 5.359282 4.685739 43 H 6.815895 5.592963 6.665720 8.345531 9.351607 44 H 7.263750 8.337789 3.666702 4.672426 7.145983 45 H 8.002537 6.731883 7.467794 9.319668 11.188621 46 H 5.531373 4.935406 4.371977 6.015886 9.490348 47 H 9.736098 8.529812 8.827667 10.759605 13.291304 48 H 7.849329 7.213702 6.441234 8.084035 11.919369 41 42 43 44 45 41 H 0.000000 42 H 6.242449 0.000000 43 H 10.483956 7.607975 0.000000 44 H 5.816744 4.166480 9.292124 0.000000 45 H 11.664041 9.214879 2.259817 10.086295 0.000000 46 H 8.483747 7.969076 4.792887 7.401062 4.297256 47 H 13.212232 11.100599 4.707232 11.247377 2.453508 48 H 10.526892 10.113201 6.344820 8.934313 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740132 0.0625205 0.0595475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3897627874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2431 929. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000372 -0.000002440 -0.000001789 2 9 0.000000252 -0.000001870 -0.000000334 3 9 -0.000000406 0.000001191 0.000000193 4 8 -0.000000143 0.000001193 0.000000433 5 7 -0.000000005 -0.000000606 0.000002638 6 7 -0.000000033 -0.000000399 -0.000001032 7 7 -0.000000108 0.000000255 0.000003114 8 7 -0.000000064 -0.000000908 0.000004455 9 7 -0.000000484 0.000001849 -0.000000499 10 6 -0.000000079 -0.000000025 0.000000526 11 6 0.000000118 -0.000000353 -0.000001428 12 6 0.000000215 -0.000001110 0.000000971 13 6 -0.000000194 0.000000383 -0.000000063 14 6 -0.000000146 0.000000878 -0.000002434 15 6 0.000000306 -0.000000835 -0.000001454 16 6 0.000000246 -0.000000615 0.000000041 17 6 -0.000000289 0.000001714 0.000000512 18 6 0.000000215 -0.000000874 -0.000001317 19 6 -0.000000186 -0.000000352 -0.000000236 20 6 -0.000000479 0.000001948 0.000000504 21 6 0.000000341 -0.000001574 0.000003255 22 6 0.000000549 -0.000002463 -0.000001691 23 6 0.000000171 0.000001001 0.000000400 24 6 0.000000149 -0.000000450 -0.000001191 25 6 -0.000000124 0.000000274 0.000004576 26 6 0.000000419 -0.000001080 -0.000001560 27 6 -0.000000153 0.000001001 -0.000000949 28 6 -0.000000101 -0.000000607 -0.000001322 29 6 -0.000000128 0.000001479 -0.000000410 30 6 -0.000000047 0.000000851 -0.000000996 31 6 -0.000000231 0.000001407 -0.000000652 32 1 0.000000382 -0.000001194 -0.000001647 33 1 0.000000159 -0.000001143 0.000001226 34 1 0.000000332 -0.000002019 0.000000872 35 1 -0.000000264 0.000001677 -0.000001998 36 1 -0.000000164 0.000001301 -0.000002282 37 1 -0.000000012 0.000000568 -0.000003393 38 1 -0.000000254 0.000001378 0.000001495 39 1 -0.000000432 0.000002450 0.000000690 40 1 0.000000296 -0.000001164 -0.000000204 41 1 -0.000000575 0.000002983 0.000000727 42 1 0.000000300 -0.000002339 0.000003070 43 1 0.000000701 -0.000003157 -0.000001883 44 1 -0.000000372 0.000001059 0.000005158 45 1 0.000000434 -0.000002231 -0.000001715 46 1 -0.000000224 0.000001528 -0.000000615 47 1 0.000000253 -0.000001160 -0.000001432 48 1 -0.000000512 0.000002599 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001402 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 0.000000058 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 23 DE= -5.37D-11 DEPred=-4.15D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.56D-05 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00059 0.00268 0.00307 0.00363 0.00519 Eigenvalues --- 0.00680 0.00975 0.01317 0.01455 0.01494 Eigenvalues --- 0.01791 0.01876 0.01945 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02157 0.02159 0.02171 Eigenvalues --- 0.02173 0.02188 0.02202 0.02206 0.02230 Eigenvalues --- 0.02237 0.02260 0.02268 0.02282 0.02461 Eigenvalues --- 0.02506 0.02557 0.02712 0.02905 0.03888 Eigenvalues --- 0.04863 0.04929 0.05434 0.05599 0.05677 Eigenvalues --- 0.05724 0.05863 0.06021 0.06556 0.06868 Eigenvalues --- 0.07186 0.08176 0.08587 0.09378 0.12538 Eigenvalues --- 0.14618 0.15452 0.15919 0.15958 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16019 0.16111 0.16181 0.16852 0.17420 Eigenvalues --- 0.17944 0.18957 0.20380 0.21688 0.22015 Eigenvalues --- 0.22615 0.22770 0.23352 0.23733 0.24072 Eigenvalues --- 0.24128 0.24585 0.24778 0.24893 0.25004 Eigenvalues --- 0.25082 0.25653 0.25829 0.26140 0.26648 Eigenvalues --- 0.27146 0.28042 0.28842 0.29452 0.30891 Eigenvalues --- 0.32093 0.32854 0.33970 0.34428 0.34464 Eigenvalues --- 0.34499 0.34565 0.34805 0.34992 0.35354 Eigenvalues --- 0.35393 0.35417 0.35467 0.35486 0.35525 Eigenvalues --- 0.35564 0.35616 0.35717 0.35925 0.36089 Eigenvalues --- 0.36674 0.41187 0.41616 0.42306 0.42572 Eigenvalues --- 0.42850 0.43936 0.44869 0.45403 0.46280 Eigenvalues --- 0.46555 0.46686 0.47231 0.47442 0.47541 Eigenvalues --- 0.47801 0.48681 0.49066 0.50091 0.51934 Eigenvalues --- 0.53040 0.54174 0.55962 0.56511 0.60977 Eigenvalues --- 0.64454 0.67243 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.91458727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46279 0.53721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 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0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 -0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 -0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 0.00000 -0.00000 0.00000 0.01134 D103 0.00403 -0.00000 0.00000 -0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13082 D105 3.13781 0.00000 -0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 -0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D109 -0.00209 0.00000 -0.00000 0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 -0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.256596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.719004 2.571733 2 9 0 -3.568836 -1.114847 1.743992 3 9 0 -7.012128 -1.112362 -1.424049 4 8 0 -0.871096 0.270586 -1.266961 5 7 0 -2.118221 2.042419 0.710856 6 7 0 1.546810 -1.022799 0.238441 7 7 0 -1.809838 2.736448 -0.406771 8 7 0 -3.471517 3.764290 0.718425 9 7 0 8.643684 0.965934 -1.664636 10 6 0 -1.558200 -0.216479 -0.142153 11 6 0 -0.888709 -1.568586 0.262968 12 6 0 -1.428066 0.804228 1.013321 13 6 0 -3.036807 -0.461683 -0.473975 14 6 0 -0.805912 -2.525846 -0.929186 15 6 0 0.475532 -1.388886 0.874221 16 6 0 -3.968698 -0.894927 0.470499 17 6 0 -3.518014 -0.261972 -1.770234 18 6 0 2.648901 -0.973450 1.062966 19 6 0 -5.305008 -1.120552 0.183608 20 6 0 -4.850706 -0.475134 -2.109704 21 6 0 -3.110306 2.667046 1.364970 22 6 0 2.401548 -1.319492 2.369130 23 6 0 -5.723656 -0.901292 -1.120626 24 6 0 3.943662 -0.566210 0.497779 25 6 0 -2.651623 3.756994 -0.358267 26 6 0 5.123768 -0.594202 1.256819 27 6 0 4.009798 -0.135880 -0.835936 28 6 0 6.332508 -0.201132 0.706605 29 6 0 5.213759 0.258904 -1.397548 30 6 0 6.385022 0.229496 -0.627695 31 6 0 7.629991 0.635352 -1.199649 32 1 0 -1.532189 -2.011898 1.029113 33 1 0 -0.368537 1.026902 1.163392 34 1 0 -1.846950 0.412245 1.940013 35 1 0 -0.149334 -2.116117 -1.698026 36 1 0 -1.796422 -2.689615 -1.361295 37 1 0 -0.407182 -3.491275 -0.606813 38 1 0 -1.060913 1.227187 -1.329435 39 1 0 -2.812364 0.062938 -2.526419 40 1 0 -5.990990 -1.455080 0.952576 41 1 0 -5.211096 -0.316754 -3.119848 42 1 0 -3.525252 2.297401 2.292379 43 1 0 3.084631 -1.357299 3.205617 44 1 0 -2.664854 4.518209 -1.126287 45 1 0 5.105347 -0.931743 2.287800 46 1 0 3.098867 -0.115045 -1.423460 47 1 0 7.238915 -0.227674 1.301960 48 1 0 5.253792 0.591473 -2.429430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749936 4.678969 0.000000 4 O 4.617042 4.273531 6.296785 0.000000 5 N 5.082239 3.624911 6.201677 2.933679 0.000000 6 N 2.562475 5.333385 8.719364 3.128155 4.801165 7 N 5.938648 4.748930 6.550727 2.775182 1.351247 8 N 7.163077 4.986706 6.395925 4.786430 2.190048 9 N 9.353604 12.848893 15.794988 9.548440 11.073409 10 C 3.865688 2.899529 5.673729 1.405183 2.478683 11 C 2.834329 3.095544 6.367921 2.392394 3.840789 12 C 3.678683 2.966416 6.387162 2.407213 1.449454 13 C 5.018527 2.372564 4.138744 2.419782 2.918587 14 C 3.914533 4.095187 6.384352 2.817512 5.028015 15 C 1.750722 4.145904 7.837319 3.025214 4.304428 16 C 5.229348 1.352789 3.591526 3.737957 3.479948 17 C 6.259282 3.616596 3.612733 2.746466 3.664075 18 C 2.538467 6.256521 9.976975 4.400747 5.651982 19 C 6.534986 2.334336 2.344971 4.868161 4.520839 20 C 7.403647 4.111375 2.355404 4.135651 4.664773 21 C 5.965230 3.828396 6.106289 4.205252 1.342482 22 C 1.712682 6.006510 10.151276 5.143900 5.872020 23 C 7.496049 3.590946 1.340439 4.994201 5.001892 24 C 3.979873 7.634899 11.136474 5.195810 6.602785 25 C 7.080408 5.384757 6.622728 4.018836 2.089811 26 C 4.705029 8.721799 12.439273 6.561686 7.726335 27 C 4.975405 8.065364 11.080715 4.916719 6.685070 28 C 6.079800 9.997383 13.544347 7.483942 8.743475 29 C 6.293330 9.428173 12.302577 6.086268 7.834809 30 C 6.767833 10.320439 13.487713 7.284340 8.796792 31 C 8.192769 11.710763 14.747763 8.509176 10.032822 32 H 2.768922 2.337452 6.070988 3.304351 4.108796 33 H 3.281945 3.894368 7.443696 2.594455 2.073030 34 H 3.417245 2.309833 6.349835 3.355151 2.059582 35 H 4.381165 4.954092 6.941220 2.530436 5.193520 36 H 4.784071 3.906937 5.449335 3.102888 5.175858 37 H 3.818332 4.601060 7.067702 3.847416 5.940174 38 H 5.212779 4.606599 6.395264 0.977250 2.438297 39 H 6.468856 4.493978 4.498285 2.323332 3.857477 40 H 6.936268 2.570783 2.609315 5.841025 5.223912 41 H 8.359246 5.195278 2.598547 4.755392 5.459475 42 H 5.871488 3.456308 6.131609 4.880720 2.132128 43 H 2.447494 6.816433 11.110281 6.188841 6.697132 44 H 8.014303 6.386470 7.119746 4.612987 3.131045 45 H 4.436515 8.693142 12.674528 7.056897 7.969462 46 H 4.904952 7.449204 10.160063 3.991718 6.035558 47 H 6.779535 10.853108 14.536369 8.521731 9.646695 48 H 7.116722 9.907964 12.424437 6.242480 8.143292 6 7 8 9 10 6 N 0.000000 7 N 5.080878 0.000000 8 N 6.951994 2.254707 0.000000 9 N 7.611989 10.676753 12.660485 0.000000 10 C 3.230493 2.975420 4.499767 10.382412 0.000000 11 C 2.496045 4.453128 5.942887 10.050173 1.562221 12 C 3.576080 2.428145 3.608965 10.422943 1.547223 13 C 4.672465 3.426078 4.412442 11.827494 1.535093 14 C 3.026186 5.382613 7.027509 10.100904 2.553142 15 C 1.298411 4.886946 6.492973 8.871847 2.558050 16 C 5.521868 4.314761 4.692224 12.926476 2.578010 17 C 5.501461 3.710448 4.733537 12.223985 2.548253 18 C 1.377274 5.983629 7.747542 6.865744 4.441285 19 C 6.852735 5.238436 5.244940 14.224467 3.868080 20 C 6.836807 4.739317 5.279507 13.578414 3.844315 21 C 6.047541 2.198887 1.323798 12.256777 3.604881 22 C 2.314830 6.472406 7.941194 7.775519 4.816926 23 C 7.397398 5.390799 5.497445 14.498377 4.333291 24 C 2.453697 6.695410 8.589924 5.395712 5.549983 25 C 6.389783 1.323809 1.353345 11.708142 4.126835 26 C 3.743717 7.869920 9.652215 4.833087 6.837287 27 C 2.829703 6.504045 8.578895 4.834629 5.611633 28 C 4.878239 8.727357 10.575614 3.510892 7.936239 29 C 4.214943 7.513373 9.602037 3.512209 6.903726 30 C 5.072152 8.572592 10.557375 2.592131 7.970534 31 C 6.467045 9.703279 11.692423 1.163215 9.287991 32 H 3.329221 4.968464 6.100972 10.939477 2.143844 33 H 2.953873 2.732271 4.161703 9.445718 2.160033 34 H 4.058609 3.303134 3.920166 11.106460 2.194102 35 H 2.796811 5.288855 7.173236 9.317581 2.830948 36 H 4.063820 5.509396 6.984559 11.065752 2.767573 37 H 3.259741 6.386860 7.986841 10.144154 3.502147 38 H 3.784295 1.920954 4.054829 9.713898 1.934193 39 H 5.275005 3.556068 4.966236 11.523850 2.708455 40 H 7.583883 6.074435 5.800378 15.062695 4.730982 41 H 7.579307 5.315203 5.866293 13.989920 4.713850 42 H 6.400641 3.228130 2.152204 12.865216 4.014453 43 H 3.358708 7.332390 8.683311 7.747247 5.836515 44 H 7.092486 2.103195 2.149898 11.865560 4.960894 45 H 4.107475 8.278654 9.903447 5.634070 7.128754 46 H 2.448431 5.767153 7.925078 5.654350 4.831181 47 H 5.844943 9.673970 11.445071 3.492673 8.914865 48 H 4.844081 7.654209 9.803406 3.495211 7.231020 11 12 13 14 15 11 C 0.000000 12 C 2.546406 0.000000 13 C 2.526389 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907367 3.874773 2.487379 0.000000 16 C 3.159622 3.104286 1.395763 3.823902 4.489785 17 C 3.571329 3.640446 1.397044 3.631527 4.920517 18 C 3.675442 4.447950 5.911968 4.279526 2.220753 19 C 4.439677 4.407253 2.451788 4.843040 5.827830 20 C 4.745801 4.806717 2.442544 4.686086 6.173133 21 C 4.908205 2.534498 3.629885 6.126950 5.435960 22 C 3.914558 4.584140 6.196353 4.756257 2.439079 23 C 5.073098 5.090641 2.798316 5.182667 6.530475 24 C 4.940821 5.567706 7.048559 5.332434 3.584192 25 C 5.644077 3.478100 4.237805 6.573179 6.146398 26 C 6.171471 6.703836 8.343152 6.608401 4.731173 27 C 5.220690 5.820130 7.063412 5.376959 4.121370 28 C 7.362929 7.831432 9.446995 7.683563 5.978546 29 C 6.583096 7.086855 8.333311 6.649108 5.506990 30 C 7.545432 8.004223 9.448397 7.706642 6.308485 31 C 8.919913 9.325994 10.747589 9.012812 7.719117 32 H 1.094335 2.818094 2.631789 2.150944 2.107861 33 H 2.796052 1.093026 3.466485 4.146348 2.575288 34 H 2.766658 1.089895 2.829638 4.236561 3.126325 35 H 2.166094 4.185089 3.545835 1.090911 2.745136 36 H 2.172298 4.240451 2.699920 1.093000 3.442558 37 H 2.164513 4.703018 4.013851 1.093143 2.718949 38 H 3.222072 2.408776 2.736466 3.782919 3.749747 39 H 3.760718 3.872409 2.130288 3.644010 4.947970 40 H 5.149923 5.091997 3.427693 5.618950 6.467335 41 H 5.629703 5.714106 3.427708 5.393027 7.031344 42 H 5.100562 2.874674 3.937492 6.406014 5.621936 43 H 4.948865 5.462856 7.198162 5.796415 3.499115 44 H 6.491055 4.461079 5.036187 7.287882 6.982681 45 H 6.358792 6.879199 8.610635 6.916151 4.862342 46 H 4.567011 5.222652 6.218374 4.615579 3.712667 47 H 8.302760 8.732966 10.430684 8.659032 6.875661 48 H 7.045933 7.519642 8.582946 6.977708 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644532 6.823787 0.000000 19 C 1.385258 2.783524 8.003724 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771547 4.309858 6.820036 4.534118 4.997564 22 C 6.660712 7.300267 1.373678 8.012933 8.565517 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919232 7.804682 1.470268 9.270594 9.173232 25 C 4.905294 4.346996 7.245175 5.578936 5.080788 26 C 9.131356 9.162632 2.511249 10.497057 10.527953 27 C 8.120302 7.586618 2.481812 9.422030 8.958019 28 C 10.327242 10.157323 3.780532 11.685488 11.535638 29 C 9.441316 8.755232 3.761824 10.726016 10.116296 30 C 10.472338 9.980835 4.273641 11.795662 11.354930 31 C 11.817814 11.198607 5.702537 13.126721 12.563009 32 H 2.737927 3.852542 4.308252 3.967813 4.819375 33 H 4.139406 4.492946 3.621661 5.471772 5.749706 34 H 2.893093 4.124677 4.785607 4.170443 5.119591 35 H 4.558656 3.845916 4.093762 5.577874 4.996519 36 H 3.360826 3.004090 5.346323 4.142326 3.846127 37 H 4.537181 4.632410 4.297354 5.498527 5.576799 38 H 4.024716 2.906759 4.932454 5.080701 4.227204 39 H 3.352034 1.084124 6.616888 3.867579 2.148956 40 H 2.153099 3.866886 8.654009 1.083416 3.411466 41 H 3.842972 2.165868 8.927864 3.401138 1.084138 42 H 3.702277 4.801590 7.094371 4.392818 5.368624 43 H 7.579189 8.339890 2.219944 8.920462 9.591686 44 H 5.792389 4.898232 7.949034 6.362536 5.538820 45 H 9.254309 9.553983 2.745193 10.622560 10.893555 46 H 7.358381 6.627591 2.668641 8.615036 7.987259 47 H 11.258203 11.187094 4.656342 12.625290 12.564220 48 H 9.781272 8.837844 4.629391 11.011233 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876144 0.000000 23 C 5.073541 8.852809 0.000000 24 C 7.807973 2.539193 9.807577 0.000000 25 C 2.089958 7.664460 5.631892 7.932257 0.000000 26 C 8.857054 3.028822 11.109148 1.403415 9.055281 27 C 7.962177 3.776221 9.767652 1.402980 7.730276 28 C 9.890734 4.412161 12.213930 2.425587 9.874985 29 C 9.095094 4.958601 11.002263 2.426154 8.670697 30 C 10.003681 5.219999 12.171350 2.803583 9.704473 31 C 11.227602 6.625271 13.442002 4.232498 10.777949 32 H 4.949319 4.212999 4.839754 5.688346 6.038052 33 H 3.201250 3.825277 6.132860 4.645009 3.870572 34 H 2.647805 4.607905 5.110944 6.047198 4.137262 35 H 6.405306 4.866556 5.734305 4.896569 6.523023 36 H 6.152449 5.780680 4.321942 6.396372 6.579985 37 H 7.008546 4.632693 5.936069 5.357795 7.591883 38 H 3.678726 5.670413 5.129834 5.621455 3.142205 39 H 4.691807 7.284394 3.373665 7.428694 4.286347 40 H 5.045822 8.512326 2.162479 9.984700 6.327352 41 H 5.781866 9.438576 2.145062 9.846779 5.547310 42 H 1.081159 6.943686 5.168484 8.197899 3.149534 43 H 7.613185 1.080622 9.823963 2.948922 8.471238 44 H 3.135538 8.483226 6.223126 8.494786 1.081424 45 H 9.016643 2.732672 11.352780 2.165017 9.442273 46 H 7.353177 4.039887 8.862664 2.146716 7.013948 47 H 10.746616 5.072577 13.204201 3.408813 10.791510 48 H 9.416136 5.900275 11.155522 3.409577 8.763893 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809073 6.140966 8.076902 7.520176 8.393515 33 H 5.727314 4.951685 6.827937 6.189529 7.032383 34 H 7.076058 6.504446 8.294640 7.811302 8.625073 35 H 6.233212 4.686460 7.173820 5.873140 7.024622 36 H 7.689883 6.364727 8.749186 7.605111 8.717534 37 H 6.515947 5.551655 7.614035 6.803240 7.744585 38 H 6.946685 5.273860 7.800527 6.349309 7.545182 39 H 8.816287 7.031298 9.703137 8.107491 9.392806 40 H 11.152198 10.244745 12.389571 11.576149 12.589707 41 H 11.226825 9.501255 12.161821 10.581839 11.873465 42 H 9.178197 8.513765 10.292365 9.702647 10.536442 43 H 2.922022 4.322261 4.257991 5.323009 5.301394 44 H 9.616578 8.142225 10.323962 8.960347 10.027059 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349475 3.256750 0.000000 34 H 9.985974 2.608693 1.779508 0.000000 35 H 8.266611 3.059483 4.256093 4.744453 0.000000 36 H 9.996940 2.498634 4.714382 4.530201 1.776284 37 H 9.054096 2.475975 4.852736 4.878189 1.774342 38 H 8.711999 4.034416 2.594934 3.459953 3.484898 39 H 10.541858 4.311102 4.529484 4.582909 3.539244 40 H 13.947512 4.494086 6.149524 4.651344 6.448845 41 H 13.018725 5.798426 6.603176 6.119732 5.557043 42 H 11.806614 4.913064 3.585196 2.548465 6.841001 43 H 6.636063 5.145940 4.666848 5.390133 5.922841 44 H 11.002990 6.969287 4.764968 5.189422 7.118216 45 H 4.581693 6.841631 5.921486 7.089548 6.700837 46 H 4.598290 5.573137 4.474231 6.004340 3.824982 47 H 2.675034 8.954896 7.711452 9.130692 8.194654 48 H 2.675931 8.049136 6.686445 8.339345 6.087673 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818031 0.000000 39 H 3.156929 4.701299 2.419882 0.000000 40 H 4.946966 6.144648 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419386 7.185851 4.509530 5.359277 4.685728 43 H 6.815896 5.592963 6.665718 8.345530 9.351612 44 H 7.263754 8.337791 3.666705 4.672426 7.145980 45 H 8.002526 6.731862 7.467806 9.319670 11.188628 46 H 5.531377 4.935405 4.371979 6.015883 9.490350 47 H 9.736087 8.529789 8.827684 10.759608 13.291312 48 H 7.849328 7.213694 6.441243 8.084035 11.919372 41 42 43 44 45 41 H 0.000000 42 H 6.242442 0.000000 43 H 10.483956 7.607983 0.000000 44 H 5.816743 4.166479 9.292124 0.000000 45 H 11.664042 9.214914 2.259819 10.086327 0.000000 46 H 8.483744 7.969085 4.792886 7.401070 4.297256 47 H 13.212233 11.100641 4.707232 11.247419 2.453508 48 H 10.526891 10.113223 6.344818 8.934337 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3895031221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3204 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3394 453. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003341 -0.000001951 2 9 0.000000280 -0.000001908 -0.000000368 3 9 -0.000000292 0.000001197 0.000000238 4 8 -0.000000199 0.000001241 0.000000415 5 7 0.000000186 -0.000000965 0.000002745 6 7 0.000000148 -0.000000502 -0.000001235 7 7 0.000000041 0.000000413 0.000003215 8 7 0.000000417 -0.000000511 0.000004727 9 7 -0.000000402 0.000001899 -0.000000525 10 6 -0.000000085 0.000000068 0.000000448 11 6 0.000000038 -0.000000235 -0.000001318 12 6 0.000000220 -0.000001055 0.000001088 13 6 -0.000000138 0.000000414 -0.000000054 14 6 -0.000000058 0.000000884 -0.000002388 15 6 0.000000219 -0.000000327 -0.000001216 16 6 0.000000068 -0.000000602 0.000000093 17 6 -0.000000338 0.000001660 0.000000452 18 6 0.000000209 -0.000001460 -0.000001530 19 6 0.000000032 -0.000000364 -0.000000087 20 6 -0.000000451 0.000001974 0.000000529 21 6 -0.000000012 -0.000001675 0.000003020 22 6 0.000000374 -0.000001695 -0.000001517 23 6 -0.000000010 0.000001023 0.000000237 24 6 0.000000156 -0.000000479 -0.000001197 25 6 -0.000000697 0.000000113 0.000004254 26 6 0.000000365 -0.000001113 -0.000001460 27 6 -0.000000193 0.000001003 -0.000000952 28 6 -0.000000014 -0.000000661 -0.000001074 29 6 -0.000000331 0.000001504 -0.000000565 30 6 -0.000000111 0.000000851 -0.000000979 31 6 -0.000000124 0.000001404 -0.000000710 32 1 0.000000356 -0.000001145 -0.000001690 33 1 0.000000154 -0.000001169 0.000001196 34 1 0.000000358 -0.000002035 0.000000853 35 1 -0.000000243 0.000001693 -0.000002026 36 1 -0.000000160 0.000001340 -0.000002248 37 1 -0.000000036 0.000000606 -0.000003361 38 1 -0.000000256 0.000001277 0.000001606 39 1 -0.000000421 0.000002445 0.000000681 40 1 0.000000250 -0.000001162 -0.000000229 41 1 -0.000000583 0.000002989 0.000000713 42 1 0.000000350 -0.000002373 0.000003030 43 1 0.000000655 -0.000003058 -0.000001847 44 1 -0.000000323 0.000001059 0.000005160 45 1 0.000000445 -0.000002171 -0.000001771 46 1 -0.000000197 0.000001488 -0.000000613 47 1 0.000000276 -0.000001124 -0.000001433 48 1 -0.000000491 0.000002585 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005160 RMS 0.000001406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000083 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 24 DE= -1.82D-12 DEPred=-6.26D-12 R= 2.91D-01 Trust test= 2.91D-01 RLast= 5.02D-05 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00064 0.00233 0.00280 0.00359 0.00522 Eigenvalues --- 0.00627 0.00975 0.01315 0.01461 0.01500 Eigenvalues --- 0.01792 0.01896 0.01934 0.02049 0.02062 Eigenvalues --- 0.02125 0.02132 0.02156 0.02160 0.02171 Eigenvalues --- 0.02174 0.02189 0.02202 0.02208 0.02229 Eigenvalues --- 0.02237 0.02260 0.02267 0.02285 0.02459 Eigenvalues --- 0.02504 0.02575 0.02853 0.02925 0.03894 Eigenvalues --- 0.04836 0.04923 0.05452 0.05600 0.05677 Eigenvalues --- 0.05762 0.05881 0.06039 0.06573 0.06918 Eigenvalues --- 0.07247 0.08184 0.08606 0.09338 0.12461 Eigenvalues --- 0.14638 0.15434 0.15615 0.15958 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16020 0.16104 0.16199 0.16738 0.17394 Eigenvalues --- 0.17989 0.18839 0.20147 0.21758 0.22008 Eigenvalues --- 0.22603 0.22721 0.23308 0.23718 0.24073 Eigenvalues --- 0.24127 0.24593 0.24722 0.24910 0.25002 Eigenvalues --- 0.25074 0.25705 0.25845 0.26159 0.27018 Eigenvalues --- 0.27148 0.28313 0.29019 0.29454 0.30673 Eigenvalues --- 0.32002 0.32762 0.33951 0.34435 0.34485 Eigenvalues --- 0.34501 0.34633 0.34819 0.34978 0.35352 Eigenvalues --- 0.35381 0.35408 0.35424 0.35485 0.35525 Eigenvalues --- 0.35550 0.35615 0.35746 0.35969 0.36040 Eigenvalues --- 0.36725 0.41303 0.41656 0.42337 0.42484 Eigenvalues --- 0.42816 0.44083 0.44883 0.45369 0.46362 Eigenvalues --- 0.46633 0.46797 0.47231 0.47437 0.47561 Eigenvalues --- 0.47788 0.48685 0.49408 0.50784 0.51903 Eigenvalues --- 0.53056 0.54244 0.55928 0.56626 0.62033 Eigenvalues --- 0.64069 0.66611 1.26085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.70146660D-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: 0.43924 0.56076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87343 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 -0.00000 0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 0.00000 1.87723 A24 1.89490 0.00000 -0.00000 0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 -0.00000 0.00000 0.00000 2.10875 A38 2.19251 -0.00000 -0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 -0.00000 0.00000 0.00000 2.08303 A40 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 -0.00000 -0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 -0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 -0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 -0.00000 0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 -0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 -0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 -0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 0.00000 2.10117 A71 2.07213 0.00000 -0.00000 0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 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-3.13994 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.321490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718989 2.571735 2 9 0 -3.568842 -1.114855 1.743988 3 9 0 -7.012122 -1.112364 -1.424067 4 8 0 -0.871095 0.270600 -1.266950 5 7 0 -2.118232 2.042418 0.710870 6 7 0 1.546815 -1.022802 0.238439 7 7 0 -1.809850 2.736452 -0.406754 8 7 0 -3.471540 3.764280 0.718439 9 7 0 8.643694 0.965902 -1.664649 10 6 0 -1.558200 -0.216474 -0.142146 11 6 0 -0.888706 -1.568581 0.262968 12 6 0 -1.428072 0.804228 1.013332 13 6 0 -3.036805 -0.461680 -0.473975 14 6 0 -0.805906 -2.525835 -0.929190 15 6 0 0.475535 -1.388880 0.874221 16 6 0 -3.968699 -0.894930 0.470494 17 6 0 -3.518008 -0.261964 -1.770235 18 6 0 2.648905 -0.973444 1.062966 19 6 0 -5.305008 -1.120557 0.183597 20 6 0 -4.850698 -0.475128 -2.109711 21 6 0 -3.110326 2.667035 1.364981 22 6 0 2.401548 -1.319468 2.369133 23 6 0 -5.723651 -0.901292 -1.120638 24 6 0 3.943667 -0.566212 0.497776 25 6 0 -2.651645 3.756992 -0.358251 26 6 0 5.123769 -0.594184 1.256821 27 6 0 4.009807 -0.135908 -0.835947 28 6 0 6.332510 -0.201122 0.706605 29 6 0 5.213770 0.258868 -1.397562 30 6 0 6.385029 0.229479 -0.627703 31 6 0 7.630000 0.635327 -1.199660 32 1 0 -1.532184 -2.011898 1.029112 33 1 0 -0.368545 1.026908 1.163405 34 1 0 -1.846955 0.412241 1.940022 35 1 0 -0.149332 -2.116100 -1.698029 36 1 0 -1.796417 -2.689606 -1.361298 37 1 0 -0.407172 -3.491263 -0.606823 38 1 0 -1.060915 1.227199 -1.329419 39 1 0 -2.812356 0.062951 -2.526416 40 1 0 -5.990991 -1.455090 0.952561 41 1 0 -5.211085 -0.316743 -3.119856 42 1 0 -3.525273 2.297385 2.292388 43 1 0 3.084629 -1.357264 3.205623 44 1 0 -2.664877 4.518209 -1.126268 45 1 0 5.105345 -0.931704 2.287809 46 1 0 3.098879 -0.115087 -1.423476 47 1 0 7.238915 -0.227650 1.301965 48 1 0 5.253805 0.591417 -2.429450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437281 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617034 4.273531 6.296784 0.000000 5 N 5.082230 3.624910 6.201674 2.933677 0.000000 6 N 2.562475 5.333394 8.719365 3.128158 4.801180 7 N 5.938639 4.748927 6.550721 2.775181 1.351247 8 N 7.163069 4.986700 6.395913 4.786428 2.190048 9 N 9.353604 12.848906 15.794987 9.548445 11.073438 10 C 3.865682 2.899529 5.673729 1.405182 2.478682 11 C 2.834329 3.095548 6.367922 2.392393 3.840790 12 C 3.678675 2.966418 6.387163 2.407212 1.449454 13 C 5.018526 2.372564 4.138744 2.419782 2.918585 14 C 3.914539 4.095188 6.384349 2.817513 5.028015 15 C 1.750722 4.145911 7.837321 3.025211 4.304430 16 C 5.229351 1.352789 3.591526 3.737957 3.479945 17 C 6.259280 3.616596 3.612733 2.746465 3.664073 18 C 2.538467 6.256530 9.976976 4.400744 5.651990 19 C 6.534991 2.334336 2.344971 4.868161 4.520836 20 C 7.403647 4.111374 2.355404 4.135650 4.664770 21 C 5.965223 3.828390 6.106280 4.205249 1.342482 22 C 1.712682 6.006516 10.151277 5.143890 5.872012 23 C 7.496052 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634910 11.136474 5.195810 6.602801 25 C 7.080400 5.384751 6.622715 4.018833 2.089812 26 C 4.705028 8.721807 12.439273 6.561682 7.726339 27 C 4.975405 8.065378 11.080715 4.916728 6.685103 28 C 6.079800 9.997392 13.544346 7.483940 8.743485 29 C 6.293330 9.428188 12.302577 6.086278 7.834845 30 C 6.767833 10.320451 13.487712 7.284344 8.796817 31 C 8.192770 11.710776 14.747763 8.509181 10.032849 32 H 2.768923 2.337458 6.070993 3.304351 4.108796 33 H 3.281935 3.894371 7.443696 2.594452 2.073030 34 H 3.417238 2.309837 6.349839 3.355151 2.059583 35 H 4.381171 4.954092 6.941212 2.530436 5.193518 36 H 4.784075 3.906934 5.449331 3.102893 5.175857 37 H 3.818342 4.601064 7.067702 3.847416 5.940174 38 H 5.212769 4.606598 6.395262 0.977250 2.438295 39 H 6.468852 4.493978 4.498285 2.323331 3.857476 40 H 6.936275 2.570782 2.609315 5.841024 5.223909 41 H 8.359245 5.195278 2.598547 4.755391 5.459472 42 H 5.871482 3.456301 6.131602 4.880717 2.132127 43 H 2.447494 6.816437 11.110282 6.188828 6.697118 44 H 8.014294 6.386465 7.119731 4.612985 3.131045 45 H 4.436514 8.693147 12.674528 7.056889 7.969455 46 H 4.904953 7.449220 10.160064 3.991735 6.035604 47 H 6.779534 10.853116 14.536368 8.521727 9.646699 48 H 7.116722 9.907980 12.424437 6.242494 8.143338 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952010 2.254707 0.000000 9 N 7.611989 10.676784 12.660526 0.000000 10 C 3.230499 2.975419 4.499764 10.382421 0.000000 11 C 2.496044 4.453128 5.942886 10.050172 1.562221 12 C 3.576095 2.428145 3.608965 10.422965 1.547222 13 C 4.672468 3.426075 4.412435 11.827500 1.535093 14 C 3.026179 5.382612 7.027506 10.100894 2.553142 15 C 1.298411 4.886947 6.492976 8.871847 2.558050 16 C 5.521874 4.314757 4.692215 12.926483 2.578010 17 C 5.501461 3.710443 4.733529 12.223985 2.548252 18 C 1.377274 5.983636 7.747553 6.865744 4.441287 19 C 6.852739 5.238431 5.244930 14.224472 3.868080 20 C 6.836807 4.739311 5.279497 13.578412 3.844315 21 C 6.047557 2.198887 1.323798 12.256814 3.604879 22 C 2.314830 6.472396 7.941187 7.775519 4.816920 23 C 7.397400 5.390794 5.497433 14.498378 4.333290 24 C 2.453697 6.695425 8.589945 5.395712 5.549987 25 C 6.389799 1.323809 1.353345 11.708182 4.126833 26 C 3.743717 7.869924 9.652223 4.833087 6.837287 27 C 2.829703 6.504081 8.578936 4.834629 5.611644 28 C 4.878239 8.727367 10.575630 3.510892 7.936241 29 C 4.214942 7.513412 9.602082 3.512209 6.903738 30 C 5.072153 8.572618 10.557409 2.592131 7.970541 31 C 6.467045 9.703308 11.692461 1.163215 9.287999 32 H 3.329220 4.968465 6.100972 10.939476 2.143845 33 H 2.953891 2.732271 4.161704 9.445742 2.160033 34 H 4.058622 3.303134 3.920167 11.106481 2.194103 35 H 2.796805 5.288854 7.173232 9.317572 2.830947 36 H 4.063815 5.509397 6.984554 11.065743 2.767573 37 H 3.259728 6.386860 7.986838 10.144135 3.502148 38 H 3.784302 1.920953 4.054826 9.713912 1.934193 39 H 5.275003 3.556065 4.966230 11.523847 2.708455 40 H 7.583888 6.074430 5.800368 15.062702 4.730982 41 H 7.579305 5.315197 5.866283 13.989914 4.713849 42 H 6.400657 3.228130 2.152204 12.865253 4.014451 43 H 3.358708 7.332373 8.683297 7.747248 5.836507 44 H 7.092502 2.103195 2.149898 11.865602 4.960893 45 H 4.107476 8.278645 9.903442 5.634070 7.128750 46 H 2.448431 5.767202 7.925131 5.654350 4.831198 47 H 5.844943 9.673973 11.445080 3.492674 8.914864 48 H 4.844081 7.654260 9.803465 3.495211 7.231035 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823902 4.489788 17 C 3.571329 3.640446 1.397044 3.631524 4.920516 18 C 3.675442 4.447957 5.911970 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843038 5.827833 20 C 4.745801 4.806716 2.442544 4.686083 6.173132 21 C 4.908204 2.534498 3.629879 6.126946 5.435963 22 C 3.914558 4.584132 6.196350 4.756261 2.439079 23 C 5.073099 5.090641 2.798316 5.182664 6.530476 24 C 4.940820 5.567718 7.048561 5.332429 3.584192 25 C 5.644076 3.478100 4.237798 6.573176 6.146401 26 C 6.171471 6.703840 8.343152 6.608402 4.731173 27 C 5.220689 5.820156 7.063419 5.376945 4.121370 28 C 7.362929 7.831440 9.446996 7.683561 5.978546 29 C 6.583096 7.086882 8.333318 6.649094 5.506990 30 C 7.545432 8.004242 9.448402 7.706634 6.308485 31 C 8.919913 9.326014 10.747594 9.012803 7.719117 32 H 1.094335 2.818095 2.631792 2.150943 2.107861 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829640 4.236562 3.126329 35 H 2.166094 4.185090 3.545831 1.090911 2.745137 36 H 2.172297 4.240452 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013851 1.093143 2.718948 38 H 3.222071 2.408774 2.736465 3.782920 3.749745 39 H 3.760717 3.872409 2.130288 3.644007 4.947967 40 H 5.149925 5.091998 3.427693 5.618949 6.467340 41 H 5.629703 5.714106 3.427708 5.393023 7.031342 42 H 5.100561 2.874673 3.937486 6.406010 5.621940 43 H 4.948865 5.462843 7.198157 5.796421 3.499114 44 H 6.491054 4.461080 5.036180 7.287879 6.982683 45 H 6.358793 6.879193 8.610632 6.916157 4.862343 46 H 4.567010 5.222687 6.218384 4.615558 3.712667 47 H 8.302760 8.732969 10.430683 8.659033 6.875661 48 H 7.045932 7.519676 8.582955 6.977689 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823785 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771539 4.309851 6.820047 4.534109 4.997556 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804680 1.470267 9.270598 9.173230 25 C 4.905286 4.346987 7.245185 5.578926 5.080776 26 C 9.131360 9.162628 2.511249 10.497060 10.527949 27 C 8.120311 7.586619 2.481812 9.422037 8.958018 28 C 10.327247 10.157320 3.780532 11.685492 11.535635 29 C 9.441325 8.755233 3.761825 10.726023 10.116295 30 C 10.472345 9.980834 4.273641 11.795668 11.354928 31 C 11.817822 11.198606 5.702537 13.126727 12.563006 32 H 2.737933 3.852545 4.308252 3.967819 4.819378 33 H 4.139408 4.492945 3.621671 5.471773 5.749704 34 H 2.893096 4.124679 4.785615 4.170447 5.119593 35 H 4.558652 3.845909 4.093761 5.577869 4.996511 36 H 3.360823 3.004089 5.346321 4.142322 3.846125 37 H 4.537183 4.632408 4.297349 5.498529 5.576798 38 H 4.024715 2.906757 4.932454 5.080699 4.227201 39 H 3.352034 1.084124 6.616883 3.867580 2.148955 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702269 4.801585 7.094383 4.392810 5.368617 43 H 7.579189 8.339883 2.219944 8.920464 9.591682 44 H 5.792381 4.898223 7.949043 6.362524 5.538807 45 H 9.254310 9.553978 2.745193 10.622562 10.893551 46 H 7.358392 6.627595 2.668642 8.615043 7.987260 47 H 11.258206 11.187090 4.656342 12.625293 12.564216 48 H 9.781282 8.837847 4.629392 11.011240 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073532 8.852809 0.000000 24 C 7.807992 2.539193 9.807577 0.000000 25 C 2.089958 7.664452 5.631880 7.932276 0.000000 26 C 8.857063 3.028822 11.109147 1.403415 9.055289 27 C 7.962214 3.776221 9.767654 1.402980 7.730317 28 C 9.890750 4.412161 12.213930 2.425587 9.875000 29 C 9.095135 4.958602 11.002265 2.426154 8.670743 30 C 10.003711 5.219999 12.171350 2.803583 9.704505 31 C 11.227636 6.625271 13.442003 4.232498 10.777985 32 H 4.949318 4.213000 4.839759 5.688345 6.038051 33 H 3.201252 3.825267 6.132860 4.645025 3.870574 34 H 2.647805 4.607899 5.110948 6.047210 4.137263 35 H 6.405302 4.866561 5.734298 4.896565 6.523019 36 H 6.152443 5.780684 4.321939 6.396367 6.579981 37 H 7.008544 4.632701 5.936069 5.357785 7.591881 38 H 3.678723 5.670401 5.129832 5.621459 3.142203 39 H 4.691802 7.284386 3.373665 7.428689 4.286339 40 H 5.045813 8.512331 2.162479 9.984706 6.327342 41 H 5.781858 9.438571 2.145062 9.846774 5.547298 42 H 1.081159 6.943681 5.168476 8.197919 3.149534 43 H 7.613173 1.080622 9.823963 2.948922 8.471224 44 H 3.135538 8.483217 6.223112 8.494805 1.081424 45 H 9.016639 2.732671 11.352779 2.165018 9.442266 46 H 7.353225 4.039888 8.862667 2.146716 7.014001 47 H 10.746625 5.072576 13.204200 3.408813 10.791517 48 H 9.416188 5.900276 11.155524 3.409577 8.763953 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809073 6.140964 8.076901 7.520174 8.393514 33 H 5.727319 4.951718 6.827947 6.189561 7.032405 34 H 7.076062 6.504470 8.294648 7.811327 8.625090 35 H 6.233214 4.686446 7.173819 5.873126 7.024615 36 H 7.689884 6.364715 8.749185 7.605099 8.717527 37 H 6.515945 5.551631 7.614029 6.803215 7.744569 38 H 6.946682 5.273878 7.800528 6.349329 7.545193 39 H 8.816280 7.031297 9.703130 8.107490 9.392803 40 H 11.152203 10.244752 12.389577 11.576156 12.589713 41 H 11.226820 9.501251 12.161815 10.581834 11.873459 42 H 9.178207 8.513801 10.292382 9.702687 10.536472 43 H 2.922021 4.322262 4.257991 5.323010 5.301394 44 H 9.616585 8.142266 10.323977 8.960394 10.027092 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873786 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349499 3.256752 0.000000 34 H 9.985993 2.608695 1.779508 0.000000 35 H 8.266603 3.059483 4.256096 4.744455 0.000000 36 H 9.996931 2.498633 4.714385 4.530202 1.776284 37 H 9.054078 2.475976 4.852738 4.878191 1.774341 38 H 8.712012 4.034416 2.594931 3.459952 3.484897 39 H 10.541854 4.311104 4.529482 4.582911 3.539235 40 H 13.947519 4.494091 6.149526 4.651348 6.448840 41 H 13.018719 5.798430 6.603174 6.119735 5.557033 42 H 11.806648 4.913063 3.585198 2.548465 6.840997 43 H 6.636063 5.145941 4.666834 5.390122 5.922849 44 H 11.003029 6.969287 4.764969 5.189423 7.118212 45 H 4.581693 6.841632 5.921479 7.089543 6.700845 46 H 4.598290 5.573134 4.474274 6.004371 3.824958 47 H 2.675034 8.954896 7.711456 9.130696 8.194656 48 H 2.675932 8.049134 6.686485 8.339376 6.087653 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985392 4.818030 0.000000 39 H 3.156929 4.701297 2.419881 0.000000 40 H 4.946961 6.144650 6.058693 4.950903 0.000000 41 H 4.514749 6.282555 4.776330 2.500047 4.299844 42 H 6.419380 7.185849 4.509528 5.359273 4.685720 43 H 6.815901 5.592975 6.665702 8.345520 9.351617 44 H 7.263750 8.337788 3.666703 4.672418 7.145968 45 H 8.002532 6.731870 7.467795 9.319662 11.188632 46 H 5.531360 4.935371 4.372009 6.015885 9.490358 47 H 9.736088 8.529788 8.827680 10.759600 13.291316 48 H 7.849312 7.213661 6.441272 8.084036 11.919380 41 42 43 44 45 41 H 0.000000 42 H 6.242436 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816728 4.166480 9.292109 0.000000 45 H 11.664036 9.214912 2.259818 10.086319 0.000000 46 H 8.483741 7.969131 4.792887 7.401125 4.297256 47 H 13.212226 11.100651 4.707232 11.247426 2.453508 48 H 10.526887 10.113273 6.344819 8.934401 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893103615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1622 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3394 453. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000342 -0.000002328 -0.000001852 2 9 0.000000363 -0.000001849 -0.000000515 3 9 -0.000000276 0.000001203 0.000000265 4 8 -0.000000078 0.000001092 0.000000334 5 7 -0.000000022 -0.000000806 0.000002593 6 7 0.000000150 -0.000000134 -0.000001251 7 7 -0.000000018 0.000000182 0.000002884 8 7 -0.000000106 -0.000000895 0.000004382 9 7 -0.000000302 0.000001942 -0.000000567 10 6 0.000000074 0.000000097 0.000000336 11 6 0.000000048 -0.000000375 -0.000001276 12 6 0.000000175 -0.000001039 0.000001092 13 6 -0.000000218 0.000000363 -0.000000021 14 6 -0.000000114 0.000000808 -0.000002447 15 6 0.000000272 -0.000001041 -0.000001243 16 6 0.000000049 -0.000000698 0.000000232 17 6 -0.000000349 0.000001672 0.000000433 18 6 -0.000000021 -0.000000930 -0.000001420 19 6 0.000000180 -0.000000342 0.000000027 20 6 -0.000000470 0.000001950 0.000000549 21 6 0.000000261 -0.000001387 0.000003372 22 6 0.000000640 -0.000002565 -0.000001621 23 6 -0.000000084 0.000001031 0.000000066 24 6 0.000000152 -0.000000370 -0.000001185 25 6 -0.000000174 0.000000312 0.000004859 26 6 0.000000410 -0.000001147 -0.000001395 27 6 -0.000000192 0.000000987 -0.000001015 28 6 0.000000065 -0.000000639 -0.000001096 29 6 -0.000000285 0.000001514 -0.000000558 30 6 -0.000000048 0.000000868 -0.000001014 31 6 -0.000000353 0.000001313 -0.000000597 32 1 0.000000276 -0.000001092 -0.000001676 33 1 0.000000183 -0.000001195 0.000001230 34 1 0.000000319 -0.000002033 0.000000851 35 1 -0.000000248 0.000001711 -0.000002014 36 1 -0.000000157 0.000001338 -0.000002266 37 1 -0.000000057 0.000000633 -0.000003337 38 1 -0.000000275 0.000001399 0.000001537 39 1 -0.000000426 0.000002437 0.000000725 40 1 0.000000211 -0.000001167 -0.000000248 41 1 -0.000000588 0.000002987 0.000000721 42 1 0.000000318 -0.000002372 0.000003059 43 1 0.000000681 -0.000003194 -0.000001882 44 1 -0.000000308 0.000000986 0.000005144 45 1 0.000000444 -0.000002187 -0.000001823 46 1 -0.000000208 0.000001508 -0.000000580 47 1 0.000000264 -0.000001136 -0.000001462 48 1 -0.000000499 0.000002588 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000059 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -1.09D-11 DEPred=-2.32D-11 R= 4.70D-01 Trust test= 4.70D-01 RLast= 4.85D-05 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00065 0.00227 0.00286 0.00350 0.00523 Eigenvalues --- 0.00628 0.00970 0.01327 0.01460 0.01490 Eigenvalues --- 0.01792 0.01900 0.01929 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02153 0.02159 0.02171 Eigenvalues --- 0.02174 0.02189 0.02202 0.02207 0.02230 Eigenvalues --- 0.02237 0.02260 0.02267 0.02285 0.02456 Eigenvalues --- 0.02505 0.02620 0.02897 0.03519 0.03902 Eigenvalues --- 0.04784 0.04897 0.05429 0.05594 0.05679 Eigenvalues --- 0.05725 0.05881 0.06052 0.06592 0.06954 Eigenvalues --- 0.07326 0.08098 0.08580 0.09325 0.12471 Eigenvalues --- 0.14617 0.14921 0.15517 0.15961 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16023 0.16100 0.16185 0.16730 0.17323 Eigenvalues --- 0.17935 0.18818 0.20023 0.21558 0.21975 Eigenvalues --- 0.22513 0.22698 0.23338 0.23688 0.24105 Eigenvalues --- 0.24158 0.24599 0.24727 0.24896 0.25004 Eigenvalues --- 0.25067 0.25688 0.25835 0.26150 0.26996 Eigenvalues --- 0.27192 0.28089 0.28975 0.29444 0.30389 Eigenvalues --- 0.31961 0.32763 0.34099 0.34433 0.34483 Eigenvalues --- 0.34500 0.34638 0.34836 0.35000 0.35277 Eigenvalues --- 0.35379 0.35399 0.35420 0.35485 0.35518 Eigenvalues --- 0.35550 0.35616 0.35716 0.35943 0.36005 Eigenvalues --- 0.36978 0.41366 0.41668 0.42201 0.42348 Eigenvalues --- 0.42826 0.43793 0.44889 0.45385 0.46328 Eigenvalues --- 0.46601 0.46655 0.47306 0.47465 0.47553 Eigenvalues --- 0.47857 0.48686 0.49352 0.50625 0.51787 Eigenvalues --- 0.53067 0.54195 0.55807 0.56630 0.62264 Eigenvalues --- 0.63939 0.66710 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.82394367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.52694220D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 0.00000 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0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 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-0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 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=-3.873027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718979 2.571738 2 9 0 -3.568838 -1.114854 1.743989 3 9 0 -7.012123 -1.112369 -1.424061 4 8 0 -0.871094 0.270598 -1.266952 5 7 0 -2.118234 2.042419 0.710865 6 7 0 1.546815 -1.022800 0.238440 7 7 0 -1.809850 2.736452 -0.406760 8 7 0 -3.471541 3.764281 0.718430 9 7 0 8.643695 0.965903 -1.664646 10 6 0 -1.558200 -0.216474 -0.142148 11 6 0 -0.888706 -1.568580 0.262969 12 6 0 -1.428074 0.804230 1.013329 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805906 -2.525836 -0.929188 15 6 0 0.475535 -1.388877 0.874223 16 6 0 -3.968697 -0.894932 0.470495 17 6 0 -3.518011 -0.261967 -1.770235 18 6 0 2.648905 -0.973442 1.062967 19 6 0 -5.305007 -1.120559 0.183601 20 6 0 -4.850701 -0.475132 -2.109709 21 6 0 -3.110327 2.667037 1.364975 22 6 0 2.401548 -1.319465 2.369135 23 6 0 -5.723652 -0.901296 -1.120634 24 6 0 3.943667 -0.566211 0.497777 25 6 0 -2.651644 3.756992 -0.358258 26 6 0 5.123773 -0.594205 1.256816 27 6 0 4.009804 -0.135888 -0.835940 28 6 0 6.332514 -0.201142 0.706601 29 6 0 5.213768 0.258888 -1.397554 30 6 0 6.385030 0.229479 -0.627701 31 6 0 7.630001 0.635328 -1.199658 32 1 0 -1.532184 -2.011896 1.029113 33 1 0 -0.368546 1.026910 1.163403 34 1 0 -1.846958 0.412244 1.940019 35 1 0 -0.149330 -2.116102 -1.698026 36 1 0 -1.796416 -2.689607 -1.361296 37 1 0 -0.407172 -3.491264 -0.606818 38 1 0 -1.060914 1.227197 -1.329423 39 1 0 -2.812360 0.062947 -2.526417 40 1 0 -5.990988 -1.455092 0.952566 41 1 0 -5.211089 -0.316749 -3.119853 42 1 0 -3.525275 2.297389 2.292382 43 1 0 3.084630 -1.357259 3.205624 44 1 0 -2.664876 4.518208 -1.126277 45 1 0 5.105351 -0.931742 2.287798 46 1 0 3.098874 -0.115051 -1.423465 47 1 0 7.238921 -0.227686 1.301956 48 1 0 5.253801 0.591453 -2.429437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617033 4.273531 6.296786 0.000000 5 N 5.082227 3.624910 6.201673 2.933678 0.000000 6 N 2.562475 5.333391 8.719366 3.128157 4.801180 7 N 5.938635 4.748928 6.550722 2.775181 1.351247 8 N 7.163066 4.986703 6.395913 4.786428 2.190048 9 N 9.353603 12.848903 15.794990 9.548446 11.073439 10 C 3.865681 2.899528 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367922 2.392393 3.840789 12 C 3.678672 2.966416 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419783 2.918585 14 C 3.914540 4.095185 6.384350 2.817512 5.028015 15 C 1.750722 4.145906 7.837320 3.025211 4.304430 16 C 5.229347 1.352789 3.591526 3.737957 3.479945 17 C 6.259280 3.616596 3.612733 2.746468 3.664072 18 C 2.538467 6.256526 9.976976 4.400744 5.651991 19 C 6.534987 2.334336 2.344971 4.868162 4.520836 20 C 7.403646 4.111375 2.355404 4.135653 4.664770 21 C 5.965219 3.828392 6.106279 4.205250 1.342482 22 C 1.712683 6.006512 10.151277 5.143891 5.872014 23 C 7.496050 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634906 11.136475 5.195810 6.602802 25 C 7.080396 5.384754 6.622718 4.018834 2.089811 26 C 4.705028 8.721806 12.439275 6.561686 7.726351 27 C 4.975405 8.065372 11.080716 4.916724 6.685093 28 C 6.079799 9.997391 13.544349 7.483944 8.743496 29 C 6.293330 9.428183 12.302579 6.086275 7.834836 30 C 6.767832 10.320448 13.487715 7.284345 8.796818 31 C 8.192769 11.710773 14.747766 8.509182 10.032850 32 H 2.768923 2.337454 6.070992 3.304351 4.108796 33 H 3.281931 3.894368 7.443695 2.594454 2.073030 34 H 3.417236 2.309834 6.349835 3.355151 2.059582 35 H 4.381171 4.954089 6.941215 2.530435 5.193519 36 H 4.784077 3.906933 5.449332 3.102890 5.175856 37 H 3.818344 4.601059 7.067701 3.847415 5.940174 38 H 5.212767 4.606599 6.395265 0.977250 2.438296 39 H 6.468852 4.493978 4.498285 2.323334 3.857475 40 H 6.936270 2.570782 2.609316 5.841025 5.223909 41 H 8.359245 5.195278 2.598547 4.755394 5.459471 42 H 5.871479 3.456304 6.131599 4.880719 2.132128 43 H 2.447495 6.816434 11.110282 6.188829 6.697120 44 H 8.014290 6.386467 7.119735 4.612986 3.131045 45 H 4.436514 8.693147 12.674529 7.056895 7.969474 46 H 4.904953 7.449212 10.160064 3.991725 6.035582 47 H 6.779534 10.853116 14.536371 8.521733 9.646715 48 H 7.116722 9.907973 12.424439 6.242488 8.143322 6 7 8 9 10 6 N 0.000000 7 N 5.080891 0.000000 8 N 6.952010 2.254707 0.000000 9 N 7.611990 10.676784 12.660526 0.000000 10 C 3.230499 2.975419 4.499765 10.382422 0.000000 11 C 2.496044 4.453128 5.942886 10.050173 1.562221 12 C 3.576095 2.428145 3.608965 10.422965 1.547222 13 C 4.672469 3.426076 4.412436 11.827501 1.535093 14 C 3.026180 5.382612 7.027506 10.100895 2.553142 15 C 1.298411 4.886946 6.492975 8.871847 2.558050 16 C 5.521872 4.314759 4.692217 12.926483 2.578009 17 C 5.501463 3.710444 4.733528 12.223988 2.548253 18 C 1.377274 5.983636 7.747554 6.865744 4.441287 19 C 6.852738 5.238433 5.244931 14.224472 3.868080 20 C 6.836809 4.739312 5.279496 13.578416 3.844316 21 C 6.047557 2.198887 1.323798 12.256814 3.604879 22 C 2.314830 6.472397 7.941189 7.775518 4.816922 23 C 7.397400 5.390795 5.497433 14.498380 4.333290 24 C 2.453697 6.695426 8.589946 5.395712 5.549988 25 C 6.389798 1.323809 1.353345 11.708181 4.126833 26 C 3.743717 7.869935 9.652237 4.833087 6.837291 27 C 2.829704 6.504068 8.578923 4.834629 5.611641 28 C 4.878239 8.727378 10.575643 3.510892 7.936245 29 C 4.214943 7.513401 9.602071 3.512208 6.903735 30 C 5.072153 8.572618 10.557409 2.592131 7.970542 31 C 6.467045 9.703309 11.692461 1.163215 9.288000 32 H 3.329220 4.968465 6.100972 10.939476 2.143845 33 H 2.953892 2.732270 4.161704 9.445744 2.160033 34 H 4.058622 3.303134 3.920166 11.106482 2.194103 35 H 2.796805 5.288854 7.173232 9.317572 2.830947 36 H 4.063814 5.509395 6.984553 11.065743 2.767572 37 H 3.259730 6.386859 7.986838 10.144138 3.502147 38 H 3.784301 1.920953 4.054827 9.713911 1.934193 39 H 5.275005 3.556065 4.966229 11.523852 2.708456 40 H 7.583886 6.074432 5.800370 15.062701 4.730981 41 H 7.579308 5.315198 5.866281 13.989920 4.713850 42 H 6.400658 3.228130 2.152204 12.865253 4.014452 43 H 3.358708 7.332375 8.683299 7.747246 5.836509 44 H 7.092501 2.103195 2.149898 11.865601 4.960893 45 H 4.107474 8.278665 9.903465 5.634071 7.128756 46 H 2.448434 5.767177 7.925105 5.654349 4.831191 47 H 5.844942 9.673990 11.445100 3.492674 8.914870 48 H 4.844082 7.654241 9.803444 3.495211 7.231030 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874773 2.487379 0.000000 16 C 3.159623 3.104285 1.395763 3.823900 4.489786 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447959 5.911970 4.279523 2.220753 19 C 4.439677 4.407252 2.451788 4.843038 5.827831 20 C 4.745802 4.806716 2.442544 4.686085 6.173133 21 C 4.908205 2.534498 3.629879 6.126947 5.435963 22 C 3.914558 4.584135 6.196350 4.756261 2.439079 23 C 5.073098 5.090640 2.798316 5.182664 6.530476 24 C 4.940821 5.567720 7.048562 5.332429 3.584192 25 C 5.644076 3.478100 4.237799 6.573176 6.146400 26 C 6.171470 6.703849 8.343155 6.608396 4.731173 27 C 5.220691 5.820149 7.063417 5.376951 4.121371 28 C 7.362928 7.831448 9.446999 7.683556 5.978546 29 C 6.583097 7.086876 8.333317 6.649099 5.506991 30 C 7.545432 8.004243 9.448403 7.706634 6.308485 31 C 8.919914 9.326015 10.747595 9.012804 7.719117 32 H 1.094335 2.818094 2.631792 2.150943 2.107862 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185090 3.545832 1.090911 2.745137 36 H 2.172297 4.240450 2.699918 1.093000 3.442558 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222071 2.408775 2.736467 3.782919 3.749744 39 H 3.760718 3.872409 2.130288 3.644009 4.947969 40 H 5.149923 5.091996 3.427693 5.618947 6.467337 41 H 5.629704 5.714105 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937487 6.406011 5.621941 43 H 4.948865 5.462846 7.198158 5.796421 3.499115 44 H 6.491054 4.461079 5.036182 7.287879 6.982681 45 H 6.358790 6.879208 8.610636 6.916147 4.862341 46 H 4.567013 5.222672 6.218380 4.615571 3.712669 47 H 8.302759 8.732981 10.430688 8.659026 6.875661 48 H 7.045934 7.519665 8.582953 6.977699 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823787 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309851 6.820048 4.534110 4.997555 22 C 6.660712 7.300264 1.373678 8.012934 8.565516 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804683 1.470267 9.270597 9.173232 25 C 4.905288 4.346988 7.245185 5.578929 5.080778 26 C 9.131361 9.162633 2.511249 10.497061 10.527953 27 C 8.120308 7.586620 2.481812 9.422035 8.958020 28 C 10.327248 10.157325 3.780532 11.685493 11.535639 29 C 9.441322 8.755235 3.761825 10.726022 10.116298 30 C 10.472345 9.980838 4.273641 11.795668 11.354932 31 C 11.817821 11.198610 5.702537 13.126727 12.563011 32 H 2.737930 3.852545 4.308252 3.967816 4.819378 33 H 4.139406 4.492945 3.621672 5.471771 5.749704 34 H 2.893093 4.124677 4.785617 4.170443 5.119591 35 H 4.558652 3.845912 4.093760 5.577870 4.996515 36 H 3.360822 3.004089 5.346321 4.142322 3.846125 37 H 4.537181 4.632409 4.297350 5.498526 5.576799 38 H 4.024716 2.906760 4.932453 5.080701 4.227205 39 H 3.352034 1.084124 6.616886 3.867580 2.148956 40 H 2.153098 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165868 8.927863 3.401138 1.084138 42 H 3.702270 4.801584 7.094384 4.392809 5.368615 43 H 7.579188 8.339885 2.219944 8.920462 9.591683 44 H 5.792384 4.898224 7.949042 6.362528 5.538810 45 H 9.254312 9.553983 2.745192 10.622563 10.893555 46 H 7.358387 6.627594 2.668642 8.615040 7.987261 47 H 11.258208 11.187096 4.656342 12.625295 12.564221 48 H 9.781279 8.837848 4.629392 11.011238 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876140 0.000000 23 C 5.073532 8.852809 0.000000 24 C 7.807993 2.539193 9.807578 0.000000 25 C 2.089958 7.664452 5.631882 7.932276 0.000000 26 C 8.857076 3.028822 11.109149 1.403415 9.055301 27 C 7.962203 3.776221 9.767654 1.402980 7.730303 28 C 9.890761 4.412160 12.213932 2.425587 9.875011 29 C 9.095125 4.958601 11.002266 2.426154 8.670730 30 C 10.003712 5.219998 12.171352 2.803583 9.704505 31 C 11.227637 6.625271 13.442005 4.232498 10.777985 32 H 4.949319 4.213000 4.839757 5.688345 6.038051 33 H 3.201251 3.825270 6.132859 4.645027 3.870573 34 H 2.647805 4.607902 5.110944 6.047212 4.137262 35 H 6.405303 4.866560 5.734301 4.896563 6.523020 36 H 6.152443 5.780684 4.321939 6.396367 6.579980 37 H 7.008544 4.632701 5.936067 5.357785 7.591880 38 H 3.678724 5.670402 5.129835 5.621459 3.142203 39 H 4.691801 7.284389 3.373665 7.428693 4.286339 40 H 5.045814 8.512328 2.162479 9.984704 6.327345 41 H 5.781856 9.438574 2.145062 9.846778 5.547299 42 H 1.081159 6.943684 5.168474 8.197921 3.149534 43 H 7.613175 1.080622 9.823962 2.948922 8.471225 44 H 3.135538 8.483217 6.223116 8.494805 1.081424 45 H 9.016661 2.732671 11.352781 2.165017 9.442288 46 H 7.353203 4.039887 8.862666 2.146716 7.013974 47 H 10.746643 5.072576 13.204204 3.408813 10.791536 48 H 9.416170 5.900275 11.155525 3.409577 8.763930 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140966 8.076900 7.520176 8.393514 33 H 5.727330 4.951709 6.827957 6.189555 7.032407 34 H 7.076072 6.504464 8.294656 7.811322 8.625092 35 H 6.233207 4.686452 7.173813 5.873132 7.024614 36 H 7.689878 6.364720 8.749180 7.605104 8.717527 37 H 6.515937 5.551642 7.614023 6.803225 7.744571 38 H 6.946689 5.273870 7.800533 6.349322 7.545193 39 H 8.816286 7.031299 9.703137 8.107493 9.392808 40 H 11.152202 10.244750 12.389576 11.576154 12.589712 41 H 11.226824 9.501255 12.161821 10.581839 11.873465 42 H 9.178221 8.513792 10.292393 9.702679 10.536474 43 H 2.922021 4.322260 4.257990 5.323008 5.301393 44 H 9.616597 8.142251 10.323988 8.960380 10.027092 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349500 3.256751 0.000000 34 H 9.985994 2.608695 1.779508 0.000000 35 H 8.266603 3.059483 4.256097 4.744455 0.000000 36 H 9.996932 2.498633 4.714384 4.530201 1.776284 37 H 9.054080 2.475975 4.852739 4.878190 1.774342 38 H 8.712012 4.034417 2.594931 3.459952 3.484897 39 H 10.541860 4.311104 4.529483 4.582910 3.539240 40 H 13.947518 4.494088 6.149524 4.651344 6.448841 41 H 13.018725 5.798430 6.603175 6.119732 5.557038 42 H 11.806649 4.913064 3.585198 2.548466 6.840999 43 H 6.636061 5.145942 4.666836 5.390125 5.922847 44 H 11.003028 6.969287 4.764968 5.189422 7.118212 45 H 4.581694 6.841629 5.921497 7.089559 6.700834 46 H 4.598290 5.573138 4.474256 6.004358 3.824973 47 H 2.675034 8.954894 7.711470 9.130708 8.194648 48 H 2.675932 8.049136 6.686472 8.339367 6.087663 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156929 4.701298 2.419883 0.000000 40 H 4.946961 6.144646 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500048 4.299844 42 H 6.419380 7.185849 4.509529 5.359272 4.685719 43 H 6.815901 5.592975 6.665703 8.345523 9.351614 44 H 7.263749 8.337788 3.666703 4.672418 7.145973 45 H 8.002522 6.731855 7.467806 9.319668 11.188632 46 H 5.531371 4.935391 4.371992 6.015885 9.490354 47 H 9.736081 8.529777 8.827689 10.759607 13.291317 48 H 7.849320 7.213677 6.441260 8.084038 11.919378 41 42 43 44 45 41 H 0.000000 42 H 6.242433 0.000000 43 H 10.483953 7.607976 0.000000 44 H 5.816731 4.166479 9.292109 0.000000 45 H 11.664041 9.214934 2.259819 10.086341 0.000000 46 H 8.483743 7.969111 4.792885 7.401096 4.297256 47 H 13.212232 11.100669 4.707231 11.247445 2.453508 48 H 10.526891 10.113257 6.344817 8.934376 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893950153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2790 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000502 -0.000002768 -0.000001833 2 9 0.000000255 -0.000001880 -0.000000526 3 9 -0.000000202 0.000001212 0.000000277 4 8 -0.000000338 0.000001164 0.000000445 5 7 0.000000255 -0.000001032 0.000002524 6 7 0.000000136 -0.000000274 -0.000001296 7 7 -0.000000208 0.000000332 0.000003312 8 7 0.000000061 -0.000000606 0.000004452 9 7 -0.000000282 0.000001920 -0.000000568 10 6 0.000000095 0.000000150 0.000000265 11 6 0.000000109 -0.000000364 -0.000001229 12 6 0.000000157 -0.000000976 0.000001228 13 6 -0.000000079 0.000000395 0.000000016 14 6 -0.000000055 0.000000855 -0.000002371 15 6 0.000000171 -0.000000793 -0.000001290 16 6 0.000000077 -0.000000667 0.000000283 17 6 -0.000000371 0.000001665 0.000000385 18 6 0.000000183 -0.000001116 -0.000001431 19 6 0.000000174 -0.000000360 0.000000027 20 6 -0.000000351 0.000001985 0.000000531 21 6 0.000000181 -0.000001511 0.000003242 22 6 0.000000454 -0.000002195 -0.000001658 23 6 -0.000000225 0.000000994 0.000000093 24 6 0.000000116 -0.000000407 -0.000001200 25 6 -0.000000333 0.000000288 0.000004429 26 6 0.000000291 -0.000001149 -0.000001413 27 6 -0.000000142 0.000000957 -0.000000894 28 6 0.000000131 -0.000000597 -0.000001133 29 6 -0.000000332 0.000001515 -0.000000641 30 6 -0.000000115 0.000000822 -0.000000943 31 6 -0.000000294 0.000001373 -0.000000634 32 1 0.000000294 -0.000001078 -0.000001696 33 1 0.000000171 -0.000001216 0.000001201 34 1 0.000000372 -0.000002047 0.000000817 35 1 -0.000000245 0.000001698 -0.000002034 36 1 -0.000000175 0.000001325 -0.000002275 37 1 -0.000000034 0.000000600 -0.000003349 38 1 -0.000000286 0.000001291 0.000001551 39 1 -0.000000417 0.000002465 0.000000687 40 1 0.000000193 -0.000001161 -0.000000266 41 1 -0.000000578 0.000002982 0.000000735 42 1 0.000000351 -0.000002441 0.000003056 43 1 0.000000639 -0.000003152 -0.000001849 44 1 -0.000000325 0.000001033 0.000005155 45 1 0.000000449 -0.000002156 -0.000001811 46 1 -0.000000223 0.000001479 -0.000000591 47 1 0.000000255 -0.000001112 -0.000001472 48 1 -0.000000464 0.000002559 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000052 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= 6.37D-12 DEPred=-3.87D-12 R=-1.64D+00 Trust test=-1.64D+00 RLast= 3.86D-05 DXMaxT set to 1.70D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00068 0.00180 0.00272 0.00348 0.00532 Eigenvalues --- 0.00620 0.00975 0.01325 0.01463 0.01496 Eigenvalues --- 0.01792 0.01890 0.01944 0.02049 0.02062 Eigenvalues --- 0.02125 0.02132 0.02155 0.02159 0.02172 Eigenvalues --- 0.02174 0.02189 0.02202 0.02210 0.02230 Eigenvalues --- 0.02237 0.02260 0.02267 0.02286 0.02461 Eigenvalues --- 0.02505 0.02630 0.02898 0.03401 0.03929 Eigenvalues --- 0.04817 0.04913 0.05444 0.05600 0.05680 Eigenvalues --- 0.05741 0.05915 0.06057 0.06610 0.06948 Eigenvalues --- 0.07383 0.08199 0.08553 0.09325 0.12447 Eigenvalues --- 0.14676 0.15089 0.15554 0.15959 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16023 0.16098 0.16172 0.16750 0.17368 Eigenvalues --- 0.17960 0.18824 0.20122 0.21859 0.21972 Eigenvalues --- 0.22579 0.22698 0.23356 0.23719 0.24110 Eigenvalues --- 0.24185 0.24601 0.24703 0.24919 0.25007 Eigenvalues --- 0.25085 0.25674 0.25824 0.26163 0.26961 Eigenvalues --- 0.27334 0.28339 0.29029 0.29462 0.30456 Eigenvalues --- 0.31907 0.32800 0.33992 0.34434 0.34488 Eigenvalues --- 0.34504 0.34603 0.34824 0.35016 0.35346 Eigenvalues --- 0.35391 0.35399 0.35426 0.35490 0.35522 Eigenvalues --- 0.35551 0.35615 0.35731 0.35960 0.36010 Eigenvalues --- 0.36700 0.41375 0.41664 0.42359 0.42391 Eigenvalues --- 0.42859 0.43967 0.44887 0.45394 0.46323 Eigenvalues --- 0.46600 0.46801 0.47320 0.47493 0.47553 Eigenvalues --- 0.47867 0.48683 0.49423 0.50474 0.51925 Eigenvalues --- 0.53174 0.54109 0.55806 0.56712 0.62560 Eigenvalues --- 0.63769 0.66307 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.28538904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15646 0.84354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 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0.00000 1.92764 A55 2.14421 -0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 0.00000 1.92308 A58 2.10643 -0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 -0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 0.00000 2.12595 A64 2.08507 0.00000 -0.00000 0.00000 -0.00000 2.08507 A65 2.07217 0.00000 -0.00000 0.00000 -0.00000 2.07217 A66 2.00263 0.00000 -0.00000 0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 -0.00000 0.00000 2.10117 A71 2.07213 0.00000 -0.00000 0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 0.00000 2.11010 A73 2.07310 0.00000 -0.00000 0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 -0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 0.00000 2.09158 A76 2.09931 0.00000 -0.00000 0.00000 -0.00000 2.09931 A77 2.09229 0.00000 -0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 -0.00000 0.00000 0.00000 2.09125 A79 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 -0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A84 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 -0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 -0.00000 0.00000 3.12084 D3 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D4 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D5 -2.79910 0.00000 -0.00000 0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 -0.00000 0.00000 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0.00000 0.00554 D25 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D26 0.00726 0.00000 0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D28 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00812 D29 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91718 0.00000 -0.00000 -0.00000 -0.00000 -0.91718 D31 1.25163 0.00000 -0.00000 0.00000 -0.00000 1.25163 D32 -2.98316 0.00000 -0.00000 -0.00000 -0.00000 -2.98316 D33 -2.98740 -0.00000 0.00000 -0.00000 -0.00000 -2.98740 D34 -0.81859 -0.00000 0.00000 -0.00000 -0.00000 -0.81859 D35 1.22981 -0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17902 -0.00000 -0.00000 0.00000 -0.00000 1.17902 D37 -2.93536 -0.00000 -0.00000 0.00000 -0.00000 -2.93536 D38 -0.88696 -0.00000 -0.00000 0.00000 -0.00000 -0.88696 D39 1.15990 -0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 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0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 -0.00000 0.00000 0.00000 3.13800 D101 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01135 -0.00000 -0.00000 -0.00000 -0.00000 0.01134 D103 0.00403 0.00000 -0.00000 0.00000 -0.00000 0.00403 D104 -3.13082 -0.00000 -0.00000 0.00000 -0.00000 -3.13082 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 -0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00209 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13287 0.00000 0.00000 0.00000 0.00000 3.13287 D112 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.230906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718981 2.571736 2 9 0 -3.568839 -1.114858 1.743987 3 9 0 -7.012123 -1.112368 -1.424063 4 8 0 -0.871095 0.270600 -1.266951 5 7 0 -2.118235 2.042418 0.710869 6 7 0 1.546815 -1.022800 0.238439 7 7 0 -1.809853 2.736452 -0.406756 8 7 0 -3.471540 3.764282 0.718439 9 7 0 8.643696 0.965899 -1.664648 10 6 0 -1.558201 -0.216474 -0.142148 11 6 0 -0.888706 -1.568580 0.262967 12 6 0 -1.428075 0.804229 1.013331 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805905 -2.525834 -0.929192 15 6 0 0.475535 -1.388878 0.874221 16 6 0 -3.968697 -0.894933 0.470494 17 6 0 -3.518011 -0.261965 -1.770235 18 6 0 2.648905 -0.973442 1.062966 19 6 0 -5.305007 -1.120560 0.183599 20 6 0 -4.850701 -0.475129 -2.109710 21 6 0 -3.110326 2.667037 1.364981 22 6 0 2.401548 -1.319466 2.369133 23 6 0 -5.723652 -0.901295 -1.120636 24 6 0 3.943667 -0.566211 0.497776 25 6 0 -2.651645 3.756993 -0.358251 26 6 0 5.123770 -0.594187 1.256821 27 6 0 4.009808 -0.135905 -0.835946 28 6 0 6.332511 -0.201126 0.706606 29 6 0 5.213772 0.258869 -1.397561 30 6 0 6.385031 0.229477 -0.627702 31 6 0 7.630002 0.635324 -1.199659 32 1 0 -1.532184 -2.011897 1.029110 33 1 0 -0.368548 1.026909 1.163405 34 1 0 -1.846959 0.412241 1.940020 35 1 0 -0.149329 -2.116099 -1.698029 36 1 0 -1.796415 -2.689604 -1.361301 37 1 0 -0.407172 -3.491262 -0.606824 38 1 0 -1.060915 1.227200 -1.329421 39 1 0 -2.812360 0.062952 -2.526416 40 1 0 -5.990988 -1.455095 0.952563 41 1 0 -5.211089 -0.316744 -3.119853 42 1 0 -3.525273 2.297388 2.292388 43 1 0 3.084629 -1.357262 3.205623 44 1 0 -2.664878 4.518210 -1.126269 45 1 0 5.105345 -0.931709 2.287808 46 1 0 3.098880 -0.115081 -1.423476 47 1 0 7.238916 -0.227657 1.301965 48 1 0 5.253808 0.591420 -2.429448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617032 4.273531 6.296786 0.000000 5 N 5.082226 3.624910 6.201672 2.933678 0.000000 6 N 2.562474 5.333391 8.719366 3.128158 4.801181 7 N 5.938635 4.748928 6.550721 2.775181 1.351247 8 N 7.163064 4.986705 6.395917 4.786429 2.190048 9 N 9.353604 12.848904 15.794991 9.548447 11.073443 10 C 3.865680 2.899528 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367922 2.392393 3.840790 12 C 3.678671 2.966416 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419783 2.918585 14 C 3.914540 4.095184 6.384350 2.817512 5.028015 15 C 1.750722 4.145906 7.837320 3.025210 4.304430 16 C 5.229347 1.352789 3.591526 3.737958 3.479945 17 C 6.259280 3.616596 3.612733 2.746468 3.664072 18 C 2.538467 6.256526 9.976977 4.400744 5.651991 19 C 6.534987 2.334336 2.344971 4.868162 4.520836 20 C 7.403646 4.111375 2.355404 4.135653 4.664769 21 C 5.965218 3.828395 6.106282 4.205251 1.342482 22 C 1.712683 6.006512 10.151277 5.143890 5.872013 23 C 7.496049 3.590946 1.340439 4.994203 5.001888 24 C 3.979873 7.634907 11.136476 5.195811 6.602804 25 C 7.080395 5.384755 6.622718 4.018835 2.089811 26 C 4.705028 8.721804 12.439274 6.561683 7.726344 27 C 4.975406 8.065376 11.080718 4.916729 6.685106 28 C 6.079799 9.997389 13.544348 7.483942 8.743490 29 C 6.293330 9.428186 12.302581 6.086279 7.834848 30 C 6.767833 10.320449 13.487716 7.284346 8.796821 31 C 8.192769 11.710774 14.747766 8.509183 10.032854 32 H 2.768923 2.337454 6.070992 3.304351 4.108796 33 H 3.281930 3.894368 7.443695 2.594454 2.073030 34 H 3.417235 2.309833 6.349835 3.355151 2.059582 35 H 4.381171 4.954089 6.941215 2.530436 5.193519 36 H 4.784077 3.906932 5.449332 3.102890 5.175856 37 H 3.818345 4.601059 7.067701 3.847415 5.940174 38 H 5.212766 4.606599 6.395264 0.977250 2.438296 39 H 6.468852 4.493978 4.498285 2.323334 3.857474 40 H 6.936270 2.570782 2.609316 5.841025 5.223909 41 H 8.359244 5.195278 2.598547 4.755394 5.459471 42 H 5.871478 3.456308 6.131604 4.880720 2.132128 43 H 2.447494 6.816434 11.110282 6.188829 6.697120 44 H 8.014289 6.386468 7.119735 4.612986 3.131045 45 H 4.436514 8.693144 12.674528 7.056890 7.969459 46 H 4.904954 7.449218 10.160067 3.991735 6.035604 47 H 6.779534 10.853113 14.536370 8.521729 9.646705 48 H 7.116722 9.907978 12.424441 6.242496 8.143341 6 7 8 9 10 6 N 0.000000 7 N 5.080893 0.000000 8 N 6.952010 2.254707 0.000000 9 N 7.611990 10.676789 12.660530 0.000000 10 C 3.230500 2.975419 4.499766 10.382423 0.000000 11 C 2.496045 4.453128 5.942887 10.050173 1.562221 12 C 3.576096 2.428145 3.608965 10.422968 1.547222 13 C 4.672469 3.426075 4.412438 11.827502 1.535093 14 C 3.026179 5.382611 7.027507 10.100894 2.553142 15 C 1.298411 4.886947 6.492976 8.871847 2.558050 16 C 5.521872 4.314758 4.692220 12.926484 2.578009 17 C 5.501464 3.710442 4.733531 12.223989 2.548253 18 C 1.377274 5.983637 7.747553 6.865744 4.441287 19 C 6.852738 5.238432 5.244934 14.224473 3.868080 20 C 6.836809 4.739310 5.279499 13.578417 3.844316 21 C 6.047558 2.198887 1.323798 12.256817 3.604880 22 C 2.314830 6.472397 7.941187 7.775519 4.816921 23 C 7.397401 5.390793 5.497437 14.498381 4.333290 24 C 2.453697 6.695428 8.589946 5.395712 5.549988 25 C 6.389799 1.323809 1.353345 11.708186 4.126834 26 C 3.743717 7.869928 9.652226 4.833087 6.837288 27 C 2.829703 6.504083 8.578936 4.834629 5.611645 28 C 4.878239 8.727373 10.575634 3.510892 7.936243 29 C 4.214943 7.513415 9.602084 3.512208 6.903740 30 C 5.072153 8.572623 10.557412 2.592131 7.970544 31 C 6.467045 9.703314 11.692465 1.163215 9.288001 32 H 3.329220 4.968464 6.100973 10.939476 2.143845 33 H 2.953893 2.732271 4.161703 9.445747 2.160033 34 H 4.058624 3.303134 3.920166 11.106485 2.194103 35 H 2.796804 5.288854 7.173234 9.317570 2.830947 36 H 4.063814 5.509394 6.984555 11.065742 2.767572 37 H 3.259730 6.386859 7.986839 10.144136 3.502147 38 H 3.784302 1.920953 4.054828 9.713915 1.934193 39 H 5.275006 3.556063 4.966231 11.523853 2.708456 40 H 7.583886 6.074431 5.800373 15.062702 4.730981 41 H 7.579308 5.315196 5.866284 13.989921 4.713850 42 H 6.400659 3.228130 2.152204 12.865256 4.014454 43 H 3.358708 7.332375 8.683297 7.747247 5.836508 44 H 7.092502 2.103195 2.149898 11.865606 4.960893 45 H 4.107475 8.278650 9.903445 5.634071 7.128751 46 H 2.448432 5.767202 7.925130 5.654349 4.831199 47 H 5.844943 9.673980 11.445084 3.492674 8.914867 48 H 4.844081 7.654263 9.803466 3.495211 7.231037 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159623 3.104285 1.395763 3.823900 4.489786 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447959 5.911970 4.279523 2.220753 19 C 4.439677 4.407252 2.451788 4.843038 5.827832 20 C 4.745802 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534498 3.629882 6.126948 5.435963 22 C 3.914558 4.584134 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530476 24 C 4.940821 5.567721 7.048562 5.332429 3.584192 25 C 5.644076 3.478100 4.237800 6.573176 6.146400 26 C 6.171471 6.703844 8.343154 6.608400 4.731173 27 C 5.220690 5.820158 7.063421 5.376946 4.121370 28 C 7.362929 7.831444 9.446998 7.683560 5.978546 29 C 6.583096 7.086885 8.333320 6.649094 5.506990 30 C 7.545432 8.004246 9.448404 7.706633 6.308485 31 C 8.919913 9.326018 10.747596 9.012802 7.719117 32 H 1.094335 2.818094 2.631792 2.150943 2.107861 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766660 1.089895 2.829638 4.236562 3.126330 35 H 2.166094 4.185090 3.545832 1.090911 2.745137 36 H 2.172297 4.240450 2.699917 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408775 2.736466 3.782919 3.749744 39 H 3.760718 3.872409 2.130288 3.644009 4.947969 40 H 5.149923 5.091996 3.427693 5.618947 6.467337 41 H 5.629704 5.714105 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937491 6.406013 5.621941 43 H 4.948865 5.462845 7.198158 5.796422 3.499115 44 H 6.491054 4.461079 5.036182 7.287879 6.982682 45 H 6.358792 6.879197 8.610633 6.916155 4.862342 46 H 4.567011 5.222689 6.218386 4.615560 3.712668 47 H 8.302760 8.732973 10.430685 8.659031 6.875661 48 H 7.045933 7.519678 8.582958 6.977690 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823787 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771543 4.309853 6.820047 4.534113 4.997558 22 C 6.660712 7.300264 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804683 1.470268 9.270598 9.173233 25 C 4.905289 4.346988 7.245185 5.578930 5.080778 26 C 9.131359 9.162631 2.511249 10.497059 10.527952 27 C 8.120311 7.586622 2.481812 9.422037 8.958023 28 C 10.327246 10.157324 3.780532 11.685492 11.535638 29 C 9.441325 8.755237 3.761825 10.726024 10.116300 30 C 10.472346 9.980838 4.273642 11.795669 11.354933 31 C 11.817823 11.198611 5.702537 13.126728 12.563012 32 H 2.737930 3.852546 4.308252 3.967816 4.819379 33 H 4.139406 4.492946 3.621672 5.471771 5.749704 34 H 2.893092 4.124677 4.785618 4.170442 5.119590 35 H 4.558652 3.845913 4.093760 5.577870 4.996515 36 H 3.360822 3.004089 5.346321 4.142321 3.846125 37 H 4.537180 4.632409 4.297350 5.498526 5.576799 38 H 4.024716 2.906759 4.932454 5.080701 4.227204 39 H 3.352034 1.084124 6.616887 3.867580 2.148956 40 H 2.153098 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165868 8.927863 3.401138 1.084138 42 H 3.702274 4.801588 7.094384 4.392814 5.368619 43 H 7.579188 8.339885 2.219944 8.920462 9.591683 44 H 5.792385 4.898224 7.949043 6.362529 5.538810 45 H 9.254309 9.553981 2.745192 10.622561 10.893553 46 H 7.358393 6.627599 2.668642 8.615045 7.987265 47 H 11.258206 11.187094 4.656342 12.625293 12.564220 48 H 9.781283 8.837852 4.629392 11.011242 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073535 8.852809 0.000000 24 C 7.807994 2.539193 9.807579 0.000000 25 C 2.089958 7.664451 5.631883 7.932277 0.000000 26 C 8.857066 3.028821 11.109148 1.403415 9.055292 27 C 7.962216 3.776221 9.767656 1.402980 7.730317 28 C 9.890753 4.412160 12.213931 2.425587 9.875004 29 C 9.095137 4.958601 11.002268 2.426154 8.670745 30 C 10.003714 5.219998 12.171353 2.803583 9.704509 31 C 11.227640 6.625271 13.442006 4.232498 10.777990 32 H 4.949320 4.213000 4.839758 5.688345 6.038051 33 H 3.201250 3.825269 6.132859 4.645029 3.870573 34 H 2.647805 4.607902 5.110943 6.047214 4.137262 35 H 6.405304 4.866560 5.734301 4.896563 6.523021 36 H 6.152444 5.780684 4.321939 6.396367 6.579980 37 H 7.008545 4.632702 5.936067 5.357786 7.591881 38 H 3.678725 5.670402 5.129834 5.621461 3.142204 39 H 4.691803 7.284389 3.373665 7.428694 4.286340 40 H 5.045817 8.512328 2.162479 9.984705 6.327346 41 H 5.781859 9.438574 2.145062 9.846778 5.547300 42 H 1.081159 6.943682 5.168479 8.197920 3.149534 43 H 7.613174 1.080622 9.823962 2.948922 8.471224 44 H 3.135538 8.483217 6.223116 8.494806 1.081424 45 H 9.016642 2.732671 11.352779 2.165018 9.442270 46 H 7.353225 4.039888 8.862670 2.146716 7.014001 47 H 10.746629 5.072576 13.204202 3.408813 10.791522 48 H 9.416189 5.900276 11.155528 3.409577 8.763954 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140965 8.076901 7.520175 8.393514 33 H 5.727323 4.951721 6.827952 6.189565 7.032410 34 H 7.076067 6.504473 8.294653 7.811331 8.625095 35 H 6.233212 4.686446 7.173817 5.873126 7.024613 36 H 7.689882 6.364715 8.749183 7.605099 8.717526 37 H 6.515945 5.551633 7.614028 6.803217 7.744570 38 H 6.946685 5.273880 7.800531 6.349331 7.545196 39 H 8.816285 7.031302 9.703136 8.107496 9.392808 40 H 11.152201 10.244752 12.389575 11.576156 12.589713 41 H 11.226824 9.501257 12.161820 10.581841 11.873466 42 H 9.178210 8.513803 10.292385 9.702689 10.536475 43 H 2.922021 4.322262 4.257990 5.323009 5.301393 44 H 9.616588 8.142267 10.323981 8.960396 10.027096 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349504 3.256751 0.000000 34 H 9.985998 2.608695 1.779508 0.000000 35 H 8.266601 3.059483 4.256097 4.744455 0.000000 36 H 9.996930 2.498634 4.714384 4.530200 1.776284 37 H 9.054079 2.475975 4.852739 4.878190 1.774342 38 H 8.712015 4.034417 2.594932 3.459952 3.484897 39 H 10.541860 4.311105 4.529483 4.582909 3.539240 40 H 13.947519 4.494088 6.149523 4.651343 6.448841 41 H 13.018726 5.798431 6.603175 6.119731 5.557039 42 H 11.806651 4.913066 3.585196 2.548466 6.841001 43 H 6.636062 5.145941 4.666835 5.390126 5.922847 44 H 11.003034 6.969287 4.764969 5.189422 7.118213 45 H 4.581693 6.841631 5.921484 7.089548 6.700842 46 H 4.598290 5.573136 4.474276 6.004373 3.824959 47 H 2.675034 8.954895 7.711461 9.130702 8.194653 48 H 2.675932 8.049134 6.686488 8.339379 6.087653 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946961 6.144645 6.058694 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419383 7.185851 4.509530 5.359275 4.685724 43 H 6.815902 5.592976 6.665703 8.345523 9.351614 44 H 7.263749 8.337788 3.666704 4.672418 7.145973 45 H 8.002530 6.731869 7.467798 9.319666 11.188629 46 H 5.531360 4.935374 4.372009 6.015890 9.490358 47 H 9.736086 8.529787 8.827684 10.759605 13.291315 48 H 7.849312 7.213664 6.441273 8.084042 11.919381 41 42 43 44 45 41 H 0.000000 42 H 6.242437 0.000000 43 H 10.483953 7.607974 0.000000 44 H 5.816731 4.166479 9.292109 0.000000 45 H 11.664039 9.214915 2.259817 10.086323 0.000000 46 H 8.483747 7.969131 4.792887 7.401124 4.297256 47 H 13.212231 11.100655 4.707230 11.247431 2.453508 48 H 10.526894 10.113274 6.344818 8.934402 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892447571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 3376. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2416 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3376. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3382 2959. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 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 0.000000537 -0.000002730 -0.000001765 2 9 0.000000291 -0.000001901 -0.000000408 3 9 -0.000000204 0.000001213 0.000000273 4 8 -0.000000356 0.000001182 0.000000475 5 7 0.000000188 -0.000001003 0.000002646 6 7 0.000000157 -0.000000260 -0.000001339 7 7 -0.000000140 0.000000322 0.000003256 8 7 0.000000042 -0.000000699 0.000004528 9 7 -0.000000234 0.000001935 -0.000000581 10 6 0.000000012 0.000000132 0.000000228 11 6 0.000000069 -0.000000362 -0.000001275 12 6 0.000000143 -0.000001029 0.000001205 13 6 -0.000000072 0.000000385 0.000000087 14 6 -0.000000061 0.000000886 -0.000002352 15 6 0.000000171 -0.000000810 -0.000001326 16 6 0.000000055 -0.000000604 -0.000000014 17 6 -0.000000310 0.000001651 0.000000488 18 6 0.000000156 -0.000001111 -0.000001422 19 6 0.000000179 -0.000000363 0.000000033 20 6 -0.000000342 0.000001992 0.000000510 21 6 0.000000168 -0.000001483 0.000003217 22 6 0.000000447 -0.000002229 -0.000001650 23 6 -0.000000238 0.000000970 0.000000176 24 6 0.000000115 -0.000000402 -0.000001200 25 6 -0.000000334 0.000000334 0.000004393 26 6 0.000000311 -0.000001166 -0.000001399 27 6 -0.000000131 0.000000969 -0.000000887 28 6 0.000000187 -0.000000553 -0.000001287 29 6 -0.000000212 0.000001543 -0.000000603 30 6 -0.000000049 0.000000836 -0.000000935 31 6 -0.000000522 0.000001299 -0.000000548 32 1 0.000000291 -0.000001086 -0.000001692 33 1 0.000000186 -0.000001206 0.000001198 34 1 0.000000393 -0.000002027 0.000000821 35 1 -0.000000248 0.000001688 -0.000002031 36 1 -0.000000159 0.000001322 -0.000002271 37 1 -0.000000026 0.000000595 -0.000003348 38 1 -0.000000268 0.000001276 0.000001546 39 1 -0.000000436 0.000002463 0.000000674 40 1 0.000000195 -0.000001155 -0.000000280 41 1 -0.000000582 0.000002984 0.000000720 42 1 0.000000385 -0.000002433 0.000003012 43 1 0.000000626 -0.000003156 -0.000001852 44 1 -0.000000319 0.000001040 0.000005142 45 1 0.000000446 -0.000002187 -0.000001821 46 1 -0.000000248 0.000001506 -0.000000585 47 1 0.000000227 -0.000001148 -0.000001485 48 1 -0.000000484 0.000002579 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000039 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= 3.87D-11 DEPred=-7.23D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 3.30D-05 DXMaxT set to 8.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00233 0.00288 0.00346 0.00525 Eigenvalues --- 0.00634 0.00971 0.01319 0.01462 0.01487 Eigenvalues --- 0.01793 0.01904 0.01933 0.02048 0.02062 Eigenvalues --- 0.02125 0.02131 0.02151 0.02159 0.02171 Eigenvalues --- 0.02174 0.02189 0.02202 0.02207 0.02230 Eigenvalues --- 0.02237 0.02260 0.02267 0.02286 0.02455 Eigenvalues --- 0.02504 0.02640 0.02895 0.03556 0.03906 Eigenvalues --- 0.04743 0.04908 0.05435 0.05591 0.05680 Eigenvalues --- 0.05751 0.05892 0.06053 0.06609 0.06905 Eigenvalues --- 0.07407 0.08122 0.08520 0.09305 0.12408 Eigenvalues --- 0.14264 0.14680 0.15562 0.15962 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16024 0.16099 0.16163 0.16830 0.17244 Eigenvalues --- 0.17896 0.18786 0.19889 0.21478 0.21966 Eigenvalues --- 0.22493 0.22698 0.23358 0.23691 0.24079 Eigenvalues --- 0.24178 0.24603 0.24706 0.24920 0.25011 Eigenvalues --- 0.25080 0.25653 0.25826 0.26070 0.26916 Eigenvalues --- 0.27357 0.28231 0.29192 0.29471 0.30202 Eigenvalues --- 0.31849 0.32756 0.33862 0.34436 0.34484 Eigenvalues --- 0.34496 0.34583 0.34818 0.35020 0.35293 Eigenvalues --- 0.35389 0.35397 0.35419 0.35485 0.35518 Eigenvalues --- 0.35548 0.35617 0.35704 0.35967 0.35995 Eigenvalues --- 0.36687 0.41399 0.41648 0.42179 0.42369 Eigenvalues --- 0.42889 0.43855 0.44920 0.45409 0.46292 Eigenvalues --- 0.46623 0.46801 0.47312 0.47491 0.47575 Eigenvalues --- 0.47897 0.48690 0.49443 0.50194 0.51938 Eigenvalues --- 0.53092 0.53977 0.55763 0.56666 0.62754 Eigenvalues --- 0.63700 0.66012 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.57754266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72360 0.27640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 -0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 -0.00000 0.00000 -0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 -0.00000 0.00000 0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 -0.00000 0.00000 -0.00000 1.89106 A36 1.98156 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1.92764 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 0.00000 2.21131 A57 1.92308 0.00000 -0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 -0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 0.00000 -0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 -0.00000 0.00000 -0.00000 2.11010 A73 2.07310 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.737538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718974 2.571739 2 9 0 -3.568844 -1.114862 1.743985 3 9 0 -7.012119 -1.112371 -1.424074 4 8 0 -0.871095 0.270604 -1.266946 5 7 0 -2.118240 2.042418 0.710873 6 7 0 1.546816 -1.022800 0.238440 7 7 0 -1.809854 2.736455 -0.406749 8 7 0 -3.471550 3.764279 0.718440 9 7 0 8.643698 0.965887 -1.664656 10 6 0 -1.558201 -0.216472 -0.142143 11 6 0 -0.888705 -1.568578 0.262971 12 6 0 -1.428078 0.804230 1.013336 13 6 0 -3.036805 -0.461680 -0.473975 14 6 0 -0.805903 -2.525831 -0.929188 15 6 0 0.475537 -1.388874 0.874224 16 6 0 -3.968699 -0.894935 0.470492 17 6 0 -3.518007 -0.261963 -1.770235 18 6 0 2.648906 -0.973439 1.062966 19 6 0 -5.305007 -1.120564 0.183593 20 6 0 -4.850696 -0.475128 -2.109714 21 6 0 -3.110336 2.667033 1.364982 22 6 0 2.401549 -1.319457 2.369135 23 6 0 -5.723649 -0.901297 -1.120643 24 6 0 3.943669 -0.566211 0.497775 25 6 0 -2.651650 3.756994 -0.358247 26 6 0 5.123772 -0.594189 1.256819 27 6 0 4.009809 -0.135907 -0.835948 28 6 0 6.332514 -0.201131 0.706601 29 6 0 5.213772 0.258865 -1.397564 30 6 0 6.385033 0.229471 -0.627707 31 6 0 7.630004 0.635315 -1.199665 32 1 0 -1.532182 -2.011896 1.029114 33 1 0 -0.368552 1.026911 1.163412 34 1 0 -1.846964 0.412241 1.940024 35 1 0 -0.149328 -2.116095 -1.698026 36 1 0 -1.796413 -2.689602 -1.361297 37 1 0 -0.407168 -3.491259 -0.606821 38 1 0 -1.060916 1.227204 -1.329414 39 1 0 -2.812354 0.062956 -2.526414 40 1 0 -5.990990 -1.455100 0.952554 41 1 0 -5.211082 -0.316741 -3.119858 42 1 0 -3.525286 2.297382 2.292386 43 1 0 3.084630 -1.357249 3.205625 44 1 0 -2.664881 4.518212 -1.126263 45 1 0 5.105348 -0.931710 2.287806 46 1 0 3.098880 -0.115081 -1.423476 47 1 0 7.238919 -0.227663 1.301960 48 1 0 5.253808 0.591415 -2.429452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437281 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617030 4.273532 6.296784 0.000000 5 N 5.082225 3.624912 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128158 4.801186 7 N 5.938631 4.748931 6.550723 2.775181 1.351247 8 N 7.163064 4.986705 6.395914 4.786428 2.190048 9 N 9.353604 12.848911 15.794988 9.548449 11.073453 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678669 2.966419 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918585 14 C 3.914542 4.095184 6.384348 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025209 4.304431 16 C 5.229351 1.352789 3.591526 3.737957 3.479946 17 C 6.259280 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256533 9.976977 4.400743 5.651995 19 C 6.534992 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135650 4.664769 21 C 5.965218 3.828394 6.106278 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143887 5.872012 23 C 7.496053 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136475 5.195810 6.602809 25 C 7.080393 5.384756 6.622717 4.018834 2.089812 26 C 4.705028 8.721812 12.439274 6.561683 7.726350 27 C 4.975406 8.065382 11.080716 4.916729 6.685113 28 C 6.079799 9.997397 13.544348 7.483942 8.743498 29 C 6.293330 9.428192 12.302577 6.086280 7.834856 30 C 6.767833 10.320456 13.487713 7.284346 8.796830 31 C 8.192769 11.710781 14.747763 8.509184 10.032863 32 H 2.768924 2.337457 6.070996 3.304351 4.108796 33 H 3.281927 3.894371 7.443695 2.594454 2.073030 34 H 3.417235 2.309837 6.349837 3.355151 2.059583 35 H 4.381173 4.954089 6.941211 2.530436 5.193519 36 H 4.784078 3.906930 5.449329 3.102892 5.175855 37 H 3.818348 4.601059 7.067700 3.847416 5.940174 38 H 5.212762 4.606599 6.395263 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323331 3.857473 40 H 6.936276 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755392 5.459470 42 H 5.871480 3.456305 6.131598 4.880718 2.132128 43 H 2.447494 6.816440 11.110284 6.188825 6.697117 44 H 8.014286 6.386470 7.119736 4.612986 3.131045 45 H 4.436514 8.693152 12.674529 7.056889 7.969465 46 H 4.904954 7.449223 10.160064 3.991736 6.035610 47 H 6.779534 10.853121 14.536370 8.521729 9.646713 48 H 7.116723 9.907984 12.424437 6.242497 8.143349 6 7 8 9 10 6 N 0.000000 7 N 5.080896 0.000000 8 N 6.952016 2.254707 0.000000 9 N 7.611989 10.676797 12.660544 0.000000 10 C 3.230502 2.975420 4.499765 10.382426 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576101 2.428145 3.608965 10.422977 1.547222 13 C 4.672470 3.426076 4.412436 11.827503 1.535093 14 C 3.026177 5.382613 7.027506 10.100890 2.553142 15 C 1.298411 4.886947 6.492977 8.871847 2.558050 16 C 5.521875 4.314760 4.692218 12.926487 2.578010 17 C 5.501462 3.710443 4.733528 12.223986 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852740 5.238434 5.244933 14.224475 3.868080 20 C 6.836807 4.739311 5.279495 13.578412 3.844315 21 C 6.047564 2.198887 1.323798 12.256831 3.604879 22 C 2.314830 6.472393 7.941187 7.775519 4.816920 23 C 7.397400 5.390795 5.497434 14.498379 4.333290 24 C 2.453697 6.695431 8.589954 5.395712 5.549989 25 C 6.389803 1.323809 1.353345 11.708196 4.126834 26 C 3.743717 7.869932 9.652236 4.833087 6.837290 27 C 2.829703 6.504087 8.578945 4.834629 5.611647 28 C 4.878239 8.727377 10.575645 3.510892 7.936245 29 C 4.214943 7.513421 9.602095 3.512208 6.903742 30 C 5.072153 8.572629 10.557424 2.592130 7.970546 31 C 6.467045 9.703320 11.692478 1.163215 9.288003 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953900 2.732270 4.161704 9.445758 2.160033 34 H 4.058630 3.303134 3.920167 11.106494 2.194103 35 H 2.796802 5.288855 7.173232 9.317566 2.830947 36 H 4.063812 5.509396 6.984553 11.065738 2.767572 37 H 3.259726 6.386860 7.986839 10.144129 3.502147 38 H 3.784303 1.920953 4.054826 9.713918 1.934193 39 H 5.275002 3.556063 4.966227 11.523847 2.708455 40 H 7.583889 6.074434 5.800372 15.062705 4.730982 41 H 7.579305 5.315197 5.866279 13.989913 4.713850 42 H 6.400666 3.228130 2.152204 12.865272 4.014451 43 H 3.358708 7.332369 8.683297 7.747246 5.836507 44 H 7.092505 2.103195 2.149898 11.865615 4.960894 45 H 4.107475 8.278652 9.903454 5.634071 7.128752 46 H 2.448433 5.767206 7.925137 5.654349 4.831201 47 H 5.844943 9.673985 11.445097 3.492674 8.914868 48 H 4.844081 7.654270 9.803477 3.495211 7.231039 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823899 4.489789 17 C 3.571330 3.640445 1.397044 3.631524 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439679 4.407254 2.451788 4.843036 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584134 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567726 7.048563 5.332426 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171470 6.703850 8.343155 6.608397 4.731173 27 C 5.220690 5.820165 7.063421 5.376943 4.121370 28 C 7.362929 7.831451 9.446999 7.683556 5.978546 29 C 6.583096 7.086892 8.333321 6.649091 5.506991 30 C 7.545432 8.004253 9.448405 7.706630 6.308485 31 C 8.919913 9.326026 10.747597 9.012798 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107861 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745137 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736466 3.782920 3.749743 39 H 3.760718 3.872407 2.130288 3.644008 4.947967 40 H 5.149924 5.091997 3.427693 5.618946 6.467341 41 H 5.629704 5.714104 3.427708 5.393024 7.031343 42 H 5.100562 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462844 7.198158 5.796423 3.499115 44 H 6.491055 4.461079 5.036183 7.287879 6.982682 45 H 6.358791 6.879202 8.610634 6.916152 4.862342 46 H 4.567011 5.222695 6.218386 4.615557 3.712668 47 H 8.302760 8.732980 10.430686 8.659028 6.875661 48 H 7.045933 7.519686 8.582958 6.977687 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823785 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309849 6.820053 4.534110 4.997553 22 C 6.660715 7.300262 1.373678 8.012938 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919240 7.804681 1.470268 9.270600 9.173230 25 C 4.905290 4.346987 7.245187 5.578930 5.080777 26 C 9.131363 9.162629 2.511249 10.497063 10.527950 27 C 8.120313 7.586619 2.481812 9.422038 8.958019 28 C 10.327250 10.157322 3.780532 11.685495 11.535636 29 C 9.441328 8.755234 3.761825 10.726025 10.116296 30 C 10.472349 9.980835 4.273641 11.795670 11.354929 31 C 11.817825 11.198607 5.702537 13.126730 12.563007 32 H 2.737933 3.852548 4.308252 3.967820 4.819381 33 H 4.139407 4.492945 3.621677 5.471772 5.749704 34 H 2.893095 4.124677 4.785623 4.170445 5.119591 35 H 4.558651 3.845909 4.093758 5.577867 4.996511 36 H 3.360819 3.004089 5.346319 4.142318 3.846124 37 H 4.537180 4.632408 4.297348 5.498525 5.576798 38 H 4.024716 2.906757 4.932453 5.080700 4.227202 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702270 4.801582 7.094391 4.392809 5.368613 43 H 7.579191 8.339883 2.219944 8.920466 9.591682 44 H 5.792386 4.898224 7.949044 6.362530 5.538809 45 H 9.254313 9.553979 2.745192 10.622564 10.893552 46 H 7.358394 6.627595 2.668642 8.615045 7.987260 47 H 11.258210 11.187092 4.656342 12.625296 12.564217 48 H 9.781285 8.837848 4.629392 11.011242 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876140 0.000000 23 C 5.073531 8.852811 0.000000 24 C 7.808002 2.539193 9.807578 0.000000 25 C 2.089958 7.664449 5.631882 7.932282 0.000000 26 C 8.857077 3.028821 11.109149 1.403415 9.055298 27 C 7.962225 3.776221 9.767654 1.402980 7.730323 28 C 9.890765 4.412160 12.213931 2.425587 9.875011 29 C 9.095148 4.958601 11.002266 2.426154 8.670753 30 C 10.003726 5.219998 12.171352 2.803583 9.704517 31 C 11.227653 6.625271 13.442004 4.232498 10.777999 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201252 3.825267 6.132859 4.645036 3.870573 34 H 2.647805 4.607903 5.110945 6.047220 4.137262 35 H 6.405303 4.866561 5.734297 4.896560 6.523020 36 H 6.152441 5.780685 4.321936 6.396364 6.579980 37 H 7.008544 4.632703 5.936067 5.357781 7.591881 38 H 3.678723 5.670398 5.129833 5.621461 3.142203 39 H 4.691798 7.284385 3.373665 7.428689 4.286337 40 H 5.045815 8.512334 2.162479 9.984708 6.327347 41 H 5.781854 9.438572 2.145062 9.846774 5.547297 42 H 1.081159 6.943687 5.168473 8.197931 3.149534 43 H 7.613174 1.080622 9.823964 2.948922 8.471220 44 H 3.135537 8.483213 6.223116 8.494809 1.081424 45 H 9.016653 2.732671 11.352781 2.165017 9.442275 46 H 7.353232 4.039888 8.862667 2.146716 7.014006 47 H 10.746642 5.072576 13.204202 3.408813 10.791530 48 H 9.416200 5.900275 11.155525 3.409577 8.763963 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140965 8.076901 7.520175 8.393513 33 H 5.727330 4.951730 6.827960 6.189575 7.032419 34 H 7.076074 6.504481 8.294661 7.811339 8.625103 35 H 6.233209 4.686442 7.173813 5.873122 7.024609 36 H 7.689880 6.364712 8.749180 7.605096 8.717523 37 H 6.515940 5.551628 7.614023 6.803211 7.744564 38 H 6.946685 5.273881 7.800532 6.349333 7.545198 39 H 8.816280 7.031296 9.703131 8.107490 9.392803 40 H 11.152206 10.244754 12.389580 11.576159 12.589716 41 H 11.226820 9.501251 12.161816 10.581834 11.873460 42 H 9.178223 8.513813 10.292400 9.702702 10.536489 43 H 2.922021 4.322261 4.257990 5.323009 5.301393 44 H 9.616592 8.142271 10.323987 8.960403 10.027103 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349513 3.256750 0.000000 34 H 9.986006 2.608695 1.779508 0.000000 35 H 8.266597 3.059483 4.256099 4.744456 0.000000 36 H 9.996927 2.498634 4.714384 4.530200 1.776284 37 H 9.054072 2.475975 4.852740 4.878191 1.774342 38 H 8.712017 4.034416 2.594931 3.459951 3.484897 39 H 10.541855 4.311106 4.529481 4.582909 3.539237 40 H 13.947522 4.494092 6.149525 4.651346 6.448838 41 H 13.018719 5.798433 6.603174 6.119732 5.557034 42 H 11.806667 4.913064 3.585198 2.548466 6.840998 43 H 6.636062 5.145942 4.666832 5.390126 5.922848 44 H 11.003042 6.969288 4.764968 5.189423 7.118212 45 H 4.581693 6.841630 5.921489 7.089555 6.700839 46 H 4.598290 5.573136 4.474285 6.004380 3.824956 47 H 2.675034 8.954895 7.711469 9.130710 8.194650 48 H 2.675931 8.049134 6.686498 8.339387 6.087649 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701298 2.419880 0.000000 40 H 4.946957 6.144645 6.058694 4.950903 0.000000 41 H 4.514750 6.282556 4.776331 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359269 4.685720 43 H 6.815903 5.592978 6.665698 8.345519 9.351620 44 H 7.263750 8.337789 3.666703 4.672417 7.145974 45 H 8.002527 6.731864 7.467797 9.319661 11.188635 46 H 5.531358 4.935370 4.372011 6.015884 9.490359 47 H 9.736083 8.529781 8.827685 10.759601 13.291320 48 H 7.849309 7.213658 6.441276 8.084037 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607978 0.000000 44 H 5.816729 4.166479 9.292103 0.000000 45 H 11.664036 9.214928 2.259817 10.086326 0.000000 46 H 8.483740 7.969140 4.792887 7.401127 4.297256 47 H 13.212227 11.100671 4.707231 11.247437 2.453508 48 H 10.526886 10.113286 6.344818 8.934409 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890552950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3697 2950. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000002477 -0.000001784 2 9 0.000000407 -0.000001872 -0.000000378 3 9 -0.000000230 0.000001218 0.000000272 4 8 -0.000000173 0.000001201 0.000000472 5 7 -0.000000021 -0.000000778 0.000002586 6 7 0.000000126 -0.000000163 -0.000001267 7 7 -0.000000065 0.000000267 0.000003038 8 7 -0.000000029 -0.000000910 0.000004530 9 7 -0.000000324 0.000001911 -0.000000538 10 6 -0.000000012 0.000000078 0.000000178 11 6 0.000000058 -0.000000304 -0.000001322 12 6 0.000000163 -0.000001102 0.000001134 13 6 -0.000000123 0.000000364 0.000000167 14 6 -0.000000108 0.000000890 -0.000002351 15 6 0.000000208 -0.000000978 -0.000001348 16 6 0.000000067 -0.000000616 -0.000000100 17 6 -0.000000309 0.000001661 0.000000500 18 6 0.000000137 -0.000000985 -0.000001397 19 6 0.000000111 -0.000000349 -0.000000037 20 6 -0.000000414 0.000001965 0.000000522 21 6 0.000000208 -0.000001432 0.000003395 22 6 0.000000534 -0.000002442 -0.000001669 23 6 -0.000000174 0.000000968 0.000000208 24 6 0.000000118 -0.000000394 -0.000001205 25 6 -0.000000151 0.000000283 0.000004523 26 6 0.000000266 -0.000001160 -0.000001428 27 6 -0.000000177 0.000000936 -0.000000823 28 6 0.000000134 -0.000000581 -0.000001195 29 6 -0.000000306 0.000001530 -0.000000637 30 6 -0.000000121 0.000000805 -0.000000880 31 6 -0.000000204 0.000001397 -0.000000696 32 1 0.000000240 -0.000001106 -0.000001660 33 1 0.000000184 -0.000001199 0.000001208 34 1 0.000000344 -0.000002028 0.000000852 35 1 -0.000000257 0.000001690 -0.000002012 36 1 -0.000000167 0.000001314 -0.000002285 37 1 -0.000000025 0.000000595 -0.000003348 38 1 -0.000000251 0.000001336 0.000001519 39 1 -0.000000468 0.000002436 0.000000688 40 1 0.000000211 -0.000001151 -0.000000278 41 1 -0.000000576 0.000002986 0.000000722 42 1 0.000000365 -0.000002412 0.000003041 43 1 0.000000637 -0.000003182 -0.000001862 44 1 -0.000000320 0.000001026 0.000005131 45 1 0.000000449 -0.000002182 -0.000001812 46 1 -0.000000244 0.000001499 -0.000000596 47 1 0.000000260 -0.000001128 -0.000001475 48 1 -0.000000468 0.000002581 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005131 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000028 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -2.73D-12 DEPred=-1.74D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.84D-05 DXMaxT set to 8.50D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00205 0.00261 0.00345 0.00522 Eigenvalues --- 0.00616 0.00977 0.01316 0.01460 0.01492 Eigenvalues --- 0.01793 0.01899 0.01942 0.02050 0.02062 Eigenvalues --- 0.02125 0.02131 0.02157 0.02162 0.02171 Eigenvalues --- 0.02173 0.02189 0.02202 0.02208 0.02230 Eigenvalues --- 0.02238 0.02261 0.02267 0.02286 0.02465 Eigenvalues --- 0.02506 0.02650 0.02901 0.03661 0.03946 Eigenvalues --- 0.04805 0.04924 0.05432 0.05599 0.05680 Eigenvalues --- 0.05735 0.05896 0.06061 0.06646 0.06958 Eigenvalues --- 0.07417 0.08238 0.08511 0.09294 0.12421 Eigenvalues --- 0.14704 0.15123 0.15582 0.15960 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16026 0.16097 0.16161 0.16781 0.17380 Eigenvalues --- 0.17903 0.18811 0.20071 0.21957 0.22006 Eigenvalues --- 0.22677 0.22698 0.23334 0.23732 0.24111 Eigenvalues --- 0.24165 0.24596 0.24732 0.24922 0.25009 Eigenvalues --- 0.25091 0.25651 0.25828 0.26323 0.26936 Eigenvalues --- 0.27354 0.28154 0.29070 0.29474 0.30484 Eigenvalues --- 0.31846 0.32770 0.33493 0.34432 0.34482 Eigenvalues --- 0.34489 0.34559 0.34802 0.34980 0.35342 Eigenvalues --- 0.35395 0.35402 0.35431 0.35484 0.35526 Eigenvalues --- 0.35547 0.35617 0.35702 0.35976 0.36013 Eigenvalues --- 0.36376 0.41398 0.41678 0.42332 0.42401 Eigenvalues --- 0.42873 0.44185 0.44928 0.45414 0.46297 Eigenvalues --- 0.46502 0.46658 0.47323 0.47432 0.47550 Eigenvalues --- 0.47931 0.48707 0.49403 0.49966 0.51848 Eigenvalues --- 0.53083 0.54013 0.55784 0.56654 0.61942 Eigenvalues --- 0.63623 0.65830 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.28313418D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.81912781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 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0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 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 0.000017 0.000004 NO Predicted change in Energy=-1.968517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748482 -1.718980 2.571733 2 9 0 -3.568838 -1.114866 1.743983 3 9 0 -7.012123 -1.112366 -1.424066 4 8 0 -0.871096 0.270606 -1.266950 5 7 0 -2.118238 2.042416 0.710876 6 7 0 1.546816 -1.022801 0.238436 7 7 0 -1.809855 2.736454 -0.406746 8 7 0 -3.471542 3.764281 0.718452 9 7 0 8.643700 0.965887 -1.664650 10 6 0 -1.558201 -0.216472 -0.142147 11 6 0 -0.888705 -1.568580 0.262963 12 6 0 -1.428076 0.804227 1.013335 13 6 0 -3.036806 -0.461680 -0.473977 14 6 0 -0.805904 -2.525829 -0.929199 15 6 0 0.475536 -1.388878 0.874217 16 6 0 -3.968697 -0.894936 0.470492 17 6 0 -3.518012 -0.261959 -1.770235 18 6 0 2.648905 -0.973441 1.062964 19 6 0 -5.305007 -1.120564 0.183596 20 6 0 -4.850702 -0.475122 -2.109710 21 6 0 -3.110329 2.667033 1.364991 22 6 0 2.401546 -1.319463 2.369132 23 6 0 -5.723652 -0.901293 -1.120638 24 6 0 3.943668 -0.566211 0.497775 25 6 0 -2.651647 3.756995 -0.358238 26 6 0 5.123765 -0.594158 1.256830 27 6 0 4.009815 -0.135936 -0.835957 28 6 0 6.332507 -0.201100 0.706614 29 6 0 5.213779 0.258836 -1.397572 30 6 0 6.385034 0.229471 -0.627704 31 6 0 7.630005 0.635315 -1.199661 32 1 0 -1.532182 -2.011900 1.029105 33 1 0 -0.368550 1.026907 1.163410 34 1 0 -1.846961 0.412235 1.940022 35 1 0 -0.149328 -2.116091 -1.698035 36 1 0 -1.796413 -2.689598 -1.361309 37 1 0 -0.407170 -3.491259 -0.606835 38 1 0 -1.060916 1.227206 -1.329416 39 1 0 -2.812361 0.062961 -2.526415 40 1 0 -5.990988 -1.455102 0.952558 41 1 0 -5.211090 -0.316733 -3.119853 42 1 0 -3.525275 2.297381 2.292396 43 1 0 3.084627 -1.357260 3.205621 44 1 0 -2.664880 4.518215 -1.126253 45 1 0 5.105336 -0.931653 2.287825 46 1 0 3.098891 -0.115133 -1.423494 47 1 0 7.238908 -0.227608 1.301981 48 1 0 5.253820 0.591362 -2.429467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437272 0.000000 3 F 8.749936 4.678969 0.000000 4 O 4.617030 4.273531 6.296786 0.000000 5 N 5.082221 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333392 8.719367 3.128160 4.801185 7 N 5.938630 4.748930 6.550721 2.775181 1.351247 8 N 7.163058 4.986708 6.395919 4.786430 2.190048 9 N 9.353604 12.848907 15.794993 9.548451 11.073452 10 C 3.865678 2.899528 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678666 2.966417 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419783 2.918585 14 C 3.914543 4.095184 6.384350 2.817512 5.028015 15 C 1.750722 4.145906 7.837321 3.025210 4.304430 16 C 5.229345 1.352789 3.591526 3.737958 3.479946 17 C 6.259278 3.616596 3.612733 2.746468 3.664071 18 C 2.538467 6.256526 9.976977 4.400745 5.651991 19 C 6.534985 2.334336 2.344971 4.868162 4.520836 20 C 7.403645 4.111375 2.355404 4.135652 4.664769 21 C 5.965212 3.828398 6.106283 4.205251 1.342482 22 C 1.712683 6.006510 10.151276 5.143889 5.872009 23 C 7.496048 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634907 11.136476 5.195812 6.602806 25 C 7.080389 5.384757 6.622719 4.018835 2.089811 26 C 4.705028 8.721801 12.439273 6.561679 7.726331 27 C 4.975406 8.065382 11.080722 4.916739 6.685128 28 C 6.079800 9.997387 13.544348 7.483940 8.743482 29 C 6.293331 9.428192 12.302584 6.086288 7.834870 30 C 6.767833 10.320451 13.487717 7.284349 8.796828 31 C 8.192770 11.710776 14.747768 8.509187 10.032862 32 H 2.768923 2.337454 6.070993 3.304351 4.108797 33 H 3.281924 3.894369 7.443694 2.594454 2.073030 34 H 3.417231 2.309834 6.349834 3.355151 2.059582 35 H 4.381173 4.954089 6.941216 2.530435 5.193519 36 H 4.784079 3.906931 5.449332 3.102889 5.175855 37 H 3.818350 4.601058 7.067701 3.847415 5.940174 38 H 5.212762 4.606600 6.395265 0.977250 2.438296 39 H 6.468851 4.493978 4.498285 2.323333 3.857473 40 H 6.936268 2.570782 2.609316 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755394 5.459470 42 H 5.871473 3.456311 6.131604 4.880720 2.132128 43 H 2.447494 6.816432 11.110281 6.188827 6.697115 44 H 8.014283 6.386471 7.119737 4.612986 3.131045 45 H 4.436514 8.693137 12.674525 7.056882 7.969434 46 H 4.904955 7.449228 10.160073 3.991754 6.035643 47 H 6.779534 10.853109 14.536368 8.521724 9.646688 48 H 7.116723 9.907987 12.424447 6.242510 8.143374 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952013 2.254707 0.000000 9 N 7.611989 10.676799 12.660540 0.000000 10 C 3.230502 2.975419 4.499767 10.382426 0.000000 11 C 2.496045 4.453127 5.942888 10.050172 1.562221 12 C 3.576099 2.428145 3.608965 10.422975 1.547222 13 C 4.672471 3.426075 4.412440 11.827505 1.535093 14 C 3.026178 5.382611 7.027508 10.100890 2.553141 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521873 4.314759 4.692222 12.926487 2.578009 17 C 5.501465 3.710442 4.733532 12.223992 2.548253 18 C 1.377274 5.983637 7.747552 6.865744 4.441288 19 C 6.852739 5.238433 5.244937 14.224476 3.868080 20 C 6.836810 4.739310 5.279500 13.578419 3.844316 21 C 6.047561 2.198887 1.323798 12.256827 3.604881 22 C 2.314830 6.472392 7.941181 7.775520 4.816919 23 C 7.397402 5.390794 5.497439 14.498383 4.333290 24 C 2.453697 6.695430 8.589948 5.395712 5.549989 25 C 6.389802 1.323809 1.353345 11.708196 4.126834 26 C 3.743718 7.869914 9.652210 4.833087 6.837284 27 C 2.829702 6.504106 8.578962 4.834629 5.611654 28 C 4.878240 8.727363 10.575622 3.510892 7.936241 29 C 4.214942 7.513439 9.602110 3.512208 6.903748 30 C 5.072153 8.572630 10.557419 2.592130 7.970546 31 C 6.467045 9.703322 11.692474 1.163215 9.288004 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953897 2.732271 4.161702 9.445755 2.160033 34 H 4.058626 3.303134 3.920166 11.106492 2.194102 35 H 2.796803 5.288853 7.173234 9.317566 2.830947 36 H 4.063813 5.509393 6.984555 11.065738 2.767571 37 H 3.259728 6.386859 7.986840 10.144130 3.502147 38 H 3.784304 1.920952 4.054828 9.713920 1.934194 39 H 5.275007 3.556062 4.966231 11.523855 2.708455 40 H 7.583887 6.074432 5.800377 15.062704 4.730981 41 H 7.579310 5.315196 5.866284 13.989923 4.713850 42 H 6.400662 3.228130 2.152204 12.865266 4.014454 43 H 3.358708 7.332370 8.683291 7.747248 5.836506 44 H 7.092504 2.103195 2.149898 11.865617 4.960893 45 H 4.107477 8.278623 9.903412 5.634070 7.128743 46 H 2.448430 5.767245 7.925174 5.654349 4.831214 47 H 5.844944 9.673961 11.445061 3.492674 8.914861 48 H 4.844080 7.654301 9.803507 3.495211 7.231049 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823900 4.489786 17 C 3.571331 3.640445 1.397044 3.631526 4.920518 18 C 3.675442 4.447959 5.911971 4.279524 2.220753 19 C 4.439678 4.407252 2.451788 4.843038 5.827832 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908206 2.534498 3.629883 6.126948 5.435963 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073099 5.090639 2.798316 5.182665 6.530476 24 C 4.940821 5.567723 7.048564 5.332428 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171472 6.703835 8.343151 6.608407 4.731174 27 C 5.220689 5.820176 7.063427 5.376935 4.121370 28 C 7.362930 7.831438 9.446996 7.683564 5.978547 29 C 6.583095 7.086901 8.333327 6.649084 5.506990 30 C 7.545432 8.004251 9.448407 7.706631 6.308485 31 C 8.919913 9.326024 10.747599 9.012799 7.719117 32 H 1.094335 2.818095 2.631792 2.150943 2.107861 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126330 35 H 2.166094 4.185090 3.545832 1.090911 2.745137 36 H 2.172297 4.240450 2.699917 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782919 3.749743 39 H 3.760719 3.872408 2.130288 3.644009 4.947969 40 H 5.149923 5.091996 3.427693 5.618947 6.467337 41 H 5.629705 5.714104 3.427708 5.393027 7.031345 42 H 5.100564 2.874674 3.937491 6.406014 5.621942 43 H 4.948865 5.462841 7.198156 5.796423 3.499114 44 H 6.491054 4.461079 5.036184 7.287879 6.982681 45 H 6.358795 6.879177 8.610627 6.916169 4.862344 46 H 4.567009 5.222719 6.218397 4.615539 3.712667 47 H 8.302762 8.732961 10.430681 8.659040 6.875662 48 H 7.045931 7.519703 8.582967 6.977674 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823788 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771545 4.309853 6.820047 4.534114 4.997558 22 C 6.660710 7.300263 1.373678 8.012933 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804684 1.470268 9.270599 9.173234 25 C 4.905291 4.346989 7.245184 5.578932 5.080779 26 C 9.131356 9.162630 2.511249 10.497057 10.527951 27 C 8.120317 7.586628 2.481812 9.422042 8.958027 28 C 10.327245 10.157323 3.780532 11.685491 11.535638 29 C 9.441331 8.755243 3.761825 10.726029 10.116305 30 C 10.472348 9.980841 4.273642 11.795671 11.354935 31 C 11.817825 11.198613 5.702538 13.126730 12.563014 32 H 2.737930 3.852547 4.308252 3.967817 4.819379 33 H 4.139406 4.492945 3.621673 5.471771 5.749704 34 H 2.893092 4.124676 4.785618 4.170442 5.119589 35 H 4.558653 3.845913 4.093760 5.577870 4.996516 36 H 3.360821 3.004089 5.346321 4.142321 3.846126 37 H 4.537180 4.632409 4.297351 5.498525 5.576799 38 H 4.024717 2.906760 4.932453 5.080702 4.227205 39 H 3.352034 1.084124 6.616887 3.867580 2.148956 40 H 2.153098 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165868 8.927864 3.401138 1.084138 42 H 3.702276 4.801587 7.094384 4.392815 5.368619 43 H 7.579186 8.339884 2.219944 8.920461 9.591682 44 H 5.792387 4.898225 7.949041 6.362531 5.538811 45 H 9.254303 9.553976 2.745193 10.622556 10.893550 46 H 7.358402 6.627608 2.668642 8.615052 7.987272 47 H 11.258202 11.187091 4.656342 12.625290 12.564217 48 H 9.781292 8.837860 4.629392 11.011249 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073535 8.852808 0.000000 24 C 7.807996 2.539194 9.807580 0.000000 25 C 2.089958 7.664446 5.631884 7.932279 0.000000 26 C 8.857052 3.028821 11.109147 1.403415 9.055276 27 C 7.962239 3.776222 9.767661 1.402980 7.730343 28 C 9.890743 4.412160 12.213931 2.425587 9.874992 29 C 9.095160 4.958602 11.002273 2.426154 8.670771 30 C 10.003721 5.219999 12.171355 2.803583 9.704516 31 C 11.227649 6.625272 13.442008 4.232498 10.777999 32 H 4.949321 4.212999 4.839758 5.688345 6.038052 33 H 3.201250 3.825264 6.132859 4.645031 3.870572 34 H 2.647805 4.607899 5.110942 6.047216 4.137262 35 H 6.405305 4.866562 5.734301 4.896562 6.523020 36 H 6.152445 5.780686 4.321939 6.396366 6.579980 37 H 7.008546 4.632706 5.936067 5.357785 7.591881 38 H 3.678725 5.670398 5.129835 5.621461 3.142204 39 H 4.691802 7.284387 3.373665 7.428695 4.286339 40 H 5.045819 8.512327 2.162479 9.984705 6.327349 41 H 5.781858 9.438573 2.145062 9.846780 5.547299 42 H 1.081159 6.943678 5.168479 8.197923 3.149534 43 H 7.613168 1.080622 9.823961 2.948922 8.471218 44 H 3.135537 8.483211 6.223117 8.494808 1.081424 45 H 9.016613 2.732670 11.352776 2.165018 9.442238 46 H 7.353265 4.039889 8.862677 2.146716 7.014046 47 H 10.746609 5.072575 13.204200 3.408813 10.791500 48 H 9.416226 5.900277 11.155535 3.409577 8.763997 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809074 6.140963 8.076902 7.520173 8.393514 33 H 5.727312 4.951742 6.827945 6.189585 7.032416 34 H 7.076059 6.504489 8.294648 7.811346 8.625100 35 H 6.233218 4.686433 7.173821 5.873114 7.024610 36 H 7.689889 6.364705 8.749187 7.605089 8.717523 37 H 6.515956 5.551616 7.614036 6.803201 7.744566 38 H 6.946676 5.273895 7.800524 6.349345 7.545199 39 H 8.816283 7.031308 9.703134 8.107501 9.392810 40 H 11.152199 10.244757 12.389574 11.576161 12.589715 41 H 11.226823 9.501261 12.161820 10.581845 11.873468 42 H 9.178197 8.513825 10.292376 9.702712 10.536482 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616571 8.142293 10.323968 8.960424 10.027103 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349511 3.256751 0.000000 34 H 9.986004 2.608695 1.779508 0.000000 35 H 8.266598 3.059483 4.256097 4.744455 0.000000 36 H 9.996927 2.498634 4.714383 4.530200 1.776284 37 H 9.054073 2.475975 4.852739 4.878191 1.774342 38 H 8.712019 4.034417 2.594932 3.459952 3.484897 39 H 10.541863 4.311105 4.529483 4.582908 3.539241 40 H 13.947521 4.494088 6.149523 4.651343 6.448841 41 H 13.018728 5.798431 6.603175 6.119730 5.557040 42 H 11.806660 4.913067 3.585196 2.548466 6.841001 43 H 6.636063 5.145941 4.666830 5.390122 5.922849 44 H 11.003043 6.969288 4.764968 5.189422 7.118212 45 H 4.581693 6.841634 5.921460 7.089530 6.700856 46 H 4.598290 5.573133 4.474313 6.004400 3.824935 47 H 2.675034 8.954897 7.711447 9.130690 8.194662 48 H 2.675932 8.049132 6.686517 8.339401 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701299 2.419883 0.000000 40 H 4.946960 6.144645 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500048 4.299844 42 H 6.419383 7.185852 4.509530 5.359274 4.685726 43 H 6.815903 5.592980 6.665699 8.345522 9.351612 44 H 7.263749 8.337788 3.666704 4.672418 7.145976 45 H 8.002543 6.731891 7.467782 9.319661 11.188625 46 H 5.531342 4.935344 4.372039 6.015900 9.490366 47 H 9.736094 8.529800 8.827672 10.759602 13.291312 48 H 7.849296 7.213639 6.441297 8.084051 11.919388 41 42 43 44 45 41 H 0.000000 42 H 6.242436 0.000000 43 H 10.483952 7.607969 0.000000 44 H 5.816731 4.166479 9.292102 0.000000 45 H 11.664037 9.214886 2.259813 10.086290 0.000000 46 H 8.483754 7.969169 4.792889 7.401171 4.297257 47 H 13.212229 11.100636 4.707229 11.247407 2.453507 48 H 10.526900 10.113309 6.344821 8.934447 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891028016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1450 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000002617 -0.000001808 2 9 0.000000334 -0.000001916 -0.000000269 3 9 -0.000000174 0.000001223 0.000000280 4 8 -0.000000331 0.000001211 0.000000523 5 7 0.000000170 -0.000000865 0.000002546 6 7 0.000000106 -0.000000212 -0.000001346 7 7 -0.000000202 0.000000318 0.000003306 8 7 -0.000000078 -0.000000707 0.000004555 9 7 -0.000000253 0.000001931 -0.000000572 10 6 -0.000000025 0.000000133 0.000000183 11 6 0.000000107 -0.000000375 -0.000001306 12 6 0.000000152 -0.000001023 0.000001199 13 6 -0.000000015 0.000000381 0.000000122 14 6 -0.000000079 0.000000891 -0.000002317 15 6 0.000000107 -0.000000893 -0.000001306 16 6 0.000000005 -0.000000572 -0.000000244 17 6 -0.000000292 0.000001653 0.000000530 18 6 0.000000216 -0.000001063 -0.000001363 19 6 0.000000152 -0.000000363 0.000000029 20 6 -0.000000367 0.000001978 0.000000521 21 6 0.000000227 -0.000001562 0.000003282 22 6 0.000000455 -0.000002309 -0.000001651 23 6 -0.000000243 0.000000953 0.000000184 24 6 0.000000120 -0.000000397 -0.000001219 25 6 -0.000000150 0.000000276 0.000004321 26 6 0.000000301 -0.000001166 -0.000001413 27 6 -0.000000120 0.000000968 -0.000000851 28 6 0.000000208 -0.000000532 -0.000001361 29 6 -0.000000186 0.000001553 -0.000000595 30 6 -0.000000076 0.000000813 -0.000000897 31 6 -0.000000500 0.000001306 -0.000000554 32 1 0.000000282 -0.000001086 -0.000001686 33 1 0.000000177 -0.000001217 0.000001193 34 1 0.000000387 -0.000002016 0.000000828 35 1 -0.000000250 0.000001683 -0.000002035 36 1 -0.000000156 0.000001311 -0.000002284 37 1 -0.000000021 0.000000585 -0.000003356 38 1 -0.000000288 0.000001245 0.000001544 39 1 -0.000000461 0.000002463 0.000000670 40 1 0.000000200 -0.000001151 -0.000000285 41 1 -0.000000570 0.000002982 0.000000727 42 1 0.000000372 -0.000002433 0.000003039 43 1 0.000000628 -0.000003176 -0.000001856 44 1 -0.000000334 0.000001057 0.000005140 45 1 0.000000442 -0.000002198 -0.000001807 46 1 -0.000000265 0.000001511 -0.000000593 47 1 0.000000218 -0.000001151 -0.000001488 48 1 -0.000000482 0.000002577 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001400 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 0.000000036 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -3.00D-11 DEPred=-1.97D-12 R= 1.52D+01 Trust test= 1.52D+01 RLast= 5.96D-05 DXMaxT set to 8.50D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00225 0.00258 0.00348 0.00516 Eigenvalues --- 0.00614 0.00975 0.01310 0.01465 0.01491 Eigenvalues --- 0.01793 0.01906 0.01939 0.02049 0.02062 Eigenvalues --- 0.02125 0.02131 0.02155 0.02160 0.02171 Eigenvalues --- 0.02174 0.02189 0.02202 0.02208 0.02230 Eigenvalues --- 0.02238 0.02260 0.02267 0.02286 0.02459 Eigenvalues --- 0.02505 0.02655 0.02902 0.03684 0.03959 Eigenvalues --- 0.04800 0.04924 0.05448 0.05597 0.05680 Eigenvalues --- 0.05753 0.05891 0.06068 0.06645 0.06927 Eigenvalues --- 0.07415 0.08214 0.08504 0.09295 0.12403 Eigenvalues --- 0.14697 0.14796 0.15590 0.15963 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16026 0.16099 0.16152 0.16842 0.17347 Eigenvalues --- 0.17853 0.18803 0.20126 0.21663 0.21961 Eigenvalues --- 0.22561 0.22710 0.23364 0.23689 0.24097 Eigenvalues --- 0.24157 0.24609 0.24743 0.24934 0.25013 Eigenvalues --- 0.25086 0.25654 0.25834 0.26155 0.26910 Eigenvalues --- 0.27367 0.28358 0.29139 0.29485 0.30374 Eigenvalues --- 0.31779 0.32822 0.33433 0.34436 0.34485 Eigenvalues --- 0.34492 0.34559 0.34801 0.34999 0.35333 Eigenvalues --- 0.35396 0.35407 0.35431 0.35482 0.35522 Eigenvalues --- 0.35545 0.35617 0.35710 0.35985 0.36007 Eigenvalues --- 0.36383 0.41424 0.41722 0.42330 0.42370 Eigenvalues --- 0.42904 0.44050 0.44944 0.45437 0.46272 Eigenvalues --- 0.46619 0.46735 0.47312 0.47451 0.47555 Eigenvalues --- 0.47965 0.48709 0.49304 0.49903 0.51895 Eigenvalues --- 0.53056 0.53926 0.55786 0.56645 0.61909 Eigenvalues --- 0.63779 0.65835 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.59378488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.02835097D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30839 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59587 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04878 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 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2.08303 A40 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D4 3.13372 0.00000 0.00000 -0.00001 -0.00001 3.13370 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11229 0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 -0.98498 D11 1.10104 -0.00000 0.00000 -0.00001 -0.00001 1.10103 D12 -3.12288 -0.00000 0.00000 -0.00001 -0.00001 -3.12288 D13 2.12111 -0.00000 0.00000 -0.00002 -0.00002 2.12109 D14 -2.07606 -0.00000 0.00000 -0.00002 -0.00002 -2.07608 D15 -0.01680 -0.00000 0.00000 -0.00002 -0.00002 -0.01681 D16 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 -0.00000 0.00000 0.00000 0.00000 -3.13911 D18 -3.11348 -0.00000 0.00000 0.00001 0.00001 -3.11347 D19 0.03504 0.00000 0.00000 0.00001 0.00001 0.03504 D20 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11971 D22 0.00375 -0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13433 -0.00000 0.00000 0.00000 0.00000 -3.13433 D24 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D30 -0.91718 0.00000 0.00000 -0.00000 -0.00000 -0.91719 D31 1.25163 -0.00000 0.00000 -0.00001 -0.00001 1.25162 D32 -2.98316 0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 0.00000 0.00000 -0.00000 -0.00000 -2.98740 D34 -0.81859 -0.00000 0.00000 -0.00001 -0.00001 -0.81860 D35 1.22980 0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17902 -0.00000 0.00000 -0.00001 -0.00001 1.17901 D37 -2.93536 -0.00000 0.00000 -0.00001 -0.00001 -2.93537 D38 -0.88696 -0.00000 0.00000 -0.00001 -0.00001 -0.88697 D39 1.15990 -0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 -0.00000 0.00000 0.00000 0.00000 -3.09521 D49 0.05236 -0.00000 0.00000 0.00000 0.00000 0.05236 D50 1.12805 0.00000 0.00000 0.00000 0.00000 1.12805 D51 -2.00756 0.00000 0.00000 0.00000 0.00000 -2.00756 D52 -0.98448 -0.00000 0.00000 -0.00000 -0.00000 -0.98448 D53 2.16309 -0.00000 0.00000 0.00000 0.00000 2.16309 D54 1.12694 0.00000 0.00000 -0.00000 -0.00000 1.12693 D55 -0.97573 0.00000 0.00000 -0.00001 -0.00001 -0.97573 D56 -3.06462 0.00000 0.00000 -0.00001 -0.00001 -3.06462 D57 -1.07110 -0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 -0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 0.00000 0.00000 -0.00000 -0.00000 -1.02630 D63 1.93478 0.00000 0.00000 -0.00000 -0.00000 1.93477 D64 -1.23769 0.00000 0.00000 -0.00001 -0.00001 -1.23770 D65 -2.16756 0.00000 0.00000 -0.00001 -0.00001 -2.16757 D66 0.94315 -0.00000 0.00000 -0.00001 -0.00001 0.94314 D67 -0.10331 0.00000 0.00000 -0.00001 -0.00001 -0.10332 D68 3.00740 -0.00000 0.00000 -0.00001 -0.00001 3.00739 D69 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D70 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D72 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D78 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00131 D86 -3.13623 -0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D88 0.00155 0.00000 0.00000 0.00001 0.00001 0.00156 D89 -3.05427 0.00000 0.00000 0.00010 0.00010 -3.05417 D90 0.08790 0.00000 0.00000 0.00010 0.00010 0.08800 D91 0.09129 0.00000 0.00000 0.00010 0.00010 0.09139 D92 -3.04973 0.00000 0.00000 0.00010 0.00010 -3.04963 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00001 0.00001 0.01135 D103 0.00402 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13081 D105 3.13781 0.00000 0.00000 -0.00000 -0.00000 3.13780 D106 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14032 D109 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 -0.00001 -0.00001 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00001 -0.00001 -0.00552 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.463146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748487 -1.718941 2.571756 2 9 0 -3.568848 -1.114855 1.743988 3 9 0 -7.012112 -1.112389 -1.424083 4 8 0 -0.871093 0.270603 -1.266940 5 7 0 -2.118248 2.042423 0.710866 6 7 0 1.546818 -1.022798 0.238446 7 7 0 -1.809856 2.736458 -0.406755 8 7 0 -3.471569 3.764275 0.718414 9 7 0 8.643700 0.965875 -1.664664 10 6 0 -1.558201 -0.216469 -0.142138 11 6 0 -0.888703 -1.568572 0.262984 12 6 0 -1.428084 0.804239 1.013338 13 6 0 -3.036804 -0.461682 -0.473973 14 6 0 -0.805899 -2.525831 -0.929170 15 6 0 0.475538 -1.388862 0.874235 16 6 0 -3.968700 -0.894935 0.470492 17 6 0 -3.518002 -0.261972 -1.770235 18 6 0 2.648909 -0.973431 1.062972 19 6 0 -5.305006 -1.120569 0.183589 20 6 0 -4.850689 -0.475143 -2.109718 21 6 0 -3.110355 2.667034 1.364963 22 6 0 2.401552 -1.319430 2.369145 23 6 0 -5.723644 -0.901310 -1.120648 24 6 0 3.943671 -0.566211 0.497775 25 6 0 -2.651659 3.756991 -0.358265 26 6 0 5.123788 -0.594261 1.256795 27 6 0 4.009798 -0.135840 -0.835927 28 6 0 6.332530 -0.201206 0.706575 29 6 0 5.213761 0.258929 -1.397545 30 6 0 6.385035 0.229465 -0.627711 31 6 0 7.630006 0.635306 -1.199672 32 1 0 -1.532180 -2.011888 1.029129 33 1 0 -0.368559 1.026924 1.163415 34 1 0 -1.846970 0.412254 1.940027 35 1 0 -0.149327 -2.116096 -1.698012 36 1 0 -1.796409 -2.689609 -1.361276 37 1 0 -0.407159 -3.491256 -0.606798 38 1 0 -1.060913 1.227203 -1.329412 39 1 0 -2.812348 0.062945 -2.526414 40 1 0 -5.990991 -1.455105 0.952550 41 1 0 -5.211071 -0.316762 -3.119864 42 1 0 -3.525310 2.297383 2.292365 43 1 0 3.084633 -1.357207 3.205636 44 1 0 -2.664888 4.518207 -1.126284 45 1 0 5.105374 -0.931843 2.287763 46 1 0 3.098859 -0.114961 -1.423437 47 1 0 7.238946 -0.227795 1.301915 48 1 0 5.253786 0.591532 -2.429416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437286 0.000000 3 F 8.749945 4.678969 0.000000 4 O 4.617024 4.273531 6.296784 0.000000 5 N 5.082218 3.624912 6.201674 2.933677 0.000000 6 N 2.562475 5.333401 8.719364 3.128157 4.801195 7 N 5.938622 4.748933 6.550729 2.775182 1.351247 8 N 7.163059 4.986700 6.395905 4.786424 2.190048 9 N 9.353602 12.848918 15.794984 9.548449 11.073465 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834331 3.095547 6.367922 2.392393 3.840790 12 C 3.678664 2.966419 6.387163 2.407212 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384343 2.817514 5.028014 15 C 1.750722 4.145915 7.837321 3.025206 4.304432 16 C 5.229354 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746465 3.664071 18 C 2.538467 6.256539 9.976977 4.400741 5.652003 19 C 6.534996 2.334336 2.344971 4.868161 4.520838 20 C 7.403648 4.111374 2.355404 4.135650 4.664769 21 C 5.965215 3.828389 6.106270 4.205245 1.342482 22 C 1.712683 6.006526 10.151281 5.143882 5.872013 23 C 7.496056 3.590946 1.340439 4.994201 5.001889 24 C 3.979872 7.634920 11.136473 5.195809 6.602821 25 C 7.080385 5.384755 6.622717 4.018832 2.089812 26 C 4.705028 8.721829 12.439278 6.561694 7.726399 27 C 4.975405 8.065377 11.080707 4.916712 6.685083 28 C 6.079799 9.997414 13.544351 7.483953 8.743543 29 C 6.293329 9.428189 12.302569 6.086267 7.834833 30 C 6.767831 10.320462 13.487710 7.284346 8.796842 31 C 8.192768 11.710787 14.747760 8.509184 10.032875 32 H 2.768927 2.337458 6.070997 3.304351 4.108796 33 H 3.281918 3.894372 7.443696 2.594453 2.073030 34 H 3.417232 2.309839 6.349839 3.355151 2.059583 35 H 4.381177 4.954086 6.941202 2.530435 5.193518 36 H 4.784082 3.906925 5.449324 3.102897 5.175857 37 H 3.818354 4.601060 7.067699 3.847415 5.940174 38 H 5.212754 4.606600 6.395266 0.977250 2.438294 39 H 6.468848 4.493978 4.498285 2.323331 3.857472 40 H 6.936282 2.570782 2.609316 5.841024 5.223912 41 H 8.359245 5.195278 2.598547 4.755391 5.459470 42 H 5.871479 3.456296 6.131584 4.880713 2.132127 43 H 2.447495 6.816448 11.110288 6.188818 6.697113 44 H 8.014278 6.386470 7.119737 4.612985 3.131045 45 H 4.436512 8.693177 12.674537 7.056908 7.969541 46 H 4.904953 7.449207 10.160049 3.991700 6.035542 47 H 6.779533 10.853144 14.536376 8.521746 9.646777 48 H 7.116721 9.907974 12.424424 6.242475 8.143301 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611990 10.676804 12.660563 0.000000 10 C 3.230504 2.975421 4.499761 10.382429 0.000000 11 C 2.496044 4.453130 5.942885 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422987 1.547223 13 C 4.672470 3.426080 4.412429 11.827504 1.535093 14 C 3.026171 5.382614 7.027501 10.100886 2.553142 15 C 1.298411 4.886945 6.492978 8.871847 2.558049 16 C 5.521877 4.314764 4.692212 12.926490 2.578010 17 C 5.501459 3.710448 4.733519 12.223983 2.548252 18 C 1.377274 5.983641 7.747569 6.865743 4.441290 19 C 6.852741 5.238439 5.244925 14.224476 3.868080 20 C 6.836804 4.739317 5.279486 13.578407 3.844315 21 C 6.047574 2.198887 1.323798 12.256851 3.604875 22 C 2.314830 6.472389 7.941192 7.775516 4.816919 23 C 7.397399 5.390801 5.497425 14.498377 4.333290 24 C 2.453697 6.695437 8.589970 5.395711 5.549992 25 C 6.389809 1.323809 1.353345 11.708209 4.126833 26 C 3.743714 7.869976 9.652299 4.833087 6.837304 27 C 2.829707 6.504049 8.578912 4.834629 5.611636 28 C 4.878238 8.727419 10.575706 3.510892 7.936258 29 C 4.214946 7.513389 9.602068 3.512208 6.903733 30 C 5.072153 8.572636 10.557442 2.592130 7.970549 31 C 6.467045 9.703327 11.692497 1.163215 9.288006 32 H 3.329220 4.968467 6.100970 10.939476 2.143845 33 H 2.953911 2.732267 4.161706 9.445770 2.160033 34 H 4.058639 3.303134 3.920167 11.106505 2.194103 35 H 2.796798 5.288855 7.173226 9.317564 2.830946 36 H 4.063808 5.509401 6.984548 11.065735 2.767574 37 H 3.259716 6.386861 7.986835 10.144119 3.502147 38 H 3.784302 1.920954 4.054823 9.713918 1.934193 39 H 5.274999 3.556067 4.966219 11.523842 2.708455 40 H 7.583891 6.074438 5.800365 15.062707 4.730981 41 H 7.579301 5.315202 5.866270 13.989906 4.713849 42 H 6.400677 3.228130 2.152204 12.865295 4.014445 43 H 3.358708 7.332359 8.683297 7.747242 5.836504 44 H 7.092510 2.103195 2.149898 11.865626 4.960893 45 H 4.107468 8.278724 9.903552 5.634071 7.128774 46 H 2.448440 5.767124 7.925057 5.654349 4.831174 47 H 5.844940 9.674047 11.445184 3.492674 8.914888 48 H 4.844086 7.654209 9.803416 3.495210 7.231022 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395762 3.823896 4.489791 17 C 3.571330 3.640445 1.397044 3.631522 4.920515 18 C 3.675442 4.447971 5.911972 4.279518 2.220753 19 C 4.439678 4.407255 2.451788 4.843032 5.827835 20 C 4.745802 4.806716 2.442544 4.686080 6.173131 21 C 4.908203 2.534498 3.629871 6.126942 5.435967 22 C 3.914558 4.584135 6.196351 4.756262 2.439079 23 C 5.073099 5.090641 2.798316 5.182659 6.530477 24 C 4.940820 5.567737 7.048564 5.332420 3.584191 25 C 5.644076 3.478100 4.237798 6.573174 6.146400 26 C 6.171466 6.703887 8.343165 6.608373 4.731171 27 C 5.220693 5.820145 7.063411 5.376959 4.121372 28 C 7.362926 7.831485 9.447008 7.683536 5.978545 29 C 6.583099 7.086877 8.333312 6.649104 5.506992 30 C 7.545432 8.004264 9.448405 7.706625 6.308485 31 C 8.919913 9.326036 10.747598 9.012794 7.719117 32 H 1.094335 2.818094 2.631796 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575295 34 H 2.766662 1.089895 2.829640 4.236563 3.126336 35 H 2.166094 4.185091 3.545825 1.090911 2.745137 36 H 2.172297 4.240452 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718947 38 H 3.222071 2.408773 2.736467 3.782921 3.749739 39 H 3.760718 3.872408 2.130288 3.644007 4.947964 40 H 5.149924 5.091998 3.427693 5.618942 6.467342 41 H 5.629703 5.714105 3.427708 5.393021 7.031341 42 H 5.100558 2.874674 3.937475 6.406003 5.621946 43 H 4.948866 5.462841 7.198158 5.796425 3.499115 44 H 6.491054 4.461079 5.036182 7.287879 6.982680 45 H 6.358783 6.879260 8.610650 6.916112 4.862336 46 H 4.567018 5.222644 6.218364 4.615596 3.712672 47 H 8.302755 8.733028 10.430701 8.658998 6.875659 48 H 7.045938 7.519654 8.582942 6.977713 6.137404 16 17 18 19 20 16 C 0.000000 17 C 2.371630 0.000000 18 C 6.644542 6.823783 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758915 1.391670 8.158322 2.425333 0.000000 21 C 3.771533 4.309840 6.820066 4.534102 4.997544 22 C 6.660719 7.300261 1.373678 8.012942 8.565514 23 C 2.368881 2.386540 8.652921 1.387216 1.386336 24 C 7.919244 7.804678 1.470267 9.270602 9.173227 25 C 4.905289 4.346985 7.245194 5.578930 5.080775 26 C 9.131375 9.162634 2.511248 10.497073 10.527953 27 C 8.120306 7.586607 2.481812 9.422031 8.958007 28 C 10.327262 10.157326 3.780531 11.685504 11.535638 29 C 9.441322 8.755223 3.761824 10.726019 10.116284 30 C 10.472351 9.980832 4.273641 11.795672 11.354924 31 C 11.817828 11.198604 5.702536 13.126731 12.563002 32 H 2.737935 3.852550 4.308252 3.967822 4.819383 33 H 4.139408 4.492944 3.621687 5.471773 5.749704 34 H 2.893097 4.124679 4.785632 4.170447 5.119593 35 H 4.558645 3.845902 4.093756 5.577860 4.996502 36 H 3.360815 3.004089 5.346316 4.142312 3.846122 37 H 4.537180 4.632408 4.297339 5.498525 5.576797 38 H 4.024717 2.906759 4.932450 5.080702 4.227204 39 H 3.352034 1.084124 6.616879 3.867580 2.148955 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165868 8.927856 3.401138 1.084138 42 H 3.702258 4.801570 7.094407 4.392795 5.368600 43 H 7.579195 8.339881 2.219944 8.920471 9.591682 44 H 5.792386 4.898223 7.949048 6.362531 5.538810 45 H 9.254332 9.553988 2.745190 10.622579 10.893558 46 H 7.358377 6.627573 2.668643 8.615029 7.987241 47 H 11.258227 11.187100 4.656341 12.625310 12.564223 48 H 9.781273 8.837831 4.629392 11.011230 10.165649 21 22 23 24 25 21 C 0.000000 22 C 6.876147 0.000000 23 C 5.073522 8.852813 0.000000 24 C 7.808020 2.539193 9.807578 0.000000 25 C 2.089958 7.664448 5.631882 7.932293 0.000000 26 C 8.857136 3.028822 11.109154 1.403415 9.055352 27 C 7.962197 3.776219 9.767645 1.402980 7.730285 28 C 9.890821 4.412160 12.213936 2.425587 9.875063 29 C 9.095126 4.958598 11.002257 2.426154 8.670720 30 C 10.003745 5.219996 12.171350 2.803582 9.704529 31 C 11.227672 6.625269 13.442002 4.232497 10.778011 32 H 4.949316 4.213002 4.839763 5.688345 6.038051 33 H 3.201254 3.825268 6.132860 4.645049 3.870572 34 H 2.647805 4.607908 5.110947 6.047232 4.137263 35 H 6.405297 4.866562 5.734288 4.896556 6.523016 36 H 6.152436 5.780684 4.321932 6.396360 6.579981 37 H 7.008541 4.632701 5.936065 5.357770 7.591880 38 H 3.678720 5.670391 5.129835 5.621460 3.142201 39 H 4.691791 7.284381 3.373665 7.428684 4.286335 40 H 5.045808 8.512340 2.162479 9.984712 6.327347 41 H 5.781845 9.438570 2.145062 9.846769 5.547296 42 H 1.081159 6.943697 5.168459 8.197951 3.149534 43 H 7.613177 1.080622 9.823967 2.948921 8.471214 44 H 3.135538 8.483210 6.223117 8.494818 1.081424 45 H 9.016744 2.732673 11.352790 2.165017 9.442362 46 H 7.353163 4.039884 8.862651 2.146716 7.013919 47 H 10.746722 5.072577 13.204211 3.408813 10.791608 48 H 9.416150 5.900272 11.155511 3.409577 8.763896 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403051 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809068 6.140969 8.076897 7.520178 8.393513 33 H 5.727376 4.951706 6.828001 6.189558 7.032432 34 H 7.076112 6.504464 8.294695 7.811327 8.625115 35 H 6.233186 4.686462 7.173794 5.873138 7.024606 36 H 7.689858 6.364728 8.749161 7.605109 8.717519 37 H 6.515899 5.551650 7.613987 6.803228 7.744553 38 H 6.946707 5.273853 7.800551 6.349310 7.545198 39 H 8.816283 7.031282 9.703133 8.107477 9.392798 40 H 11.152217 10.244749 12.389590 11.576154 12.589719 41 H 11.226820 9.501238 12.161815 10.581821 11.873453 42 H 9.178285 8.513791 10.292458 9.702685 10.536511 43 H 2.922024 4.322256 4.257990 5.323003 5.301389 44 H 9.616646 8.142229 10.324038 8.960365 10.027113 45 H 1.084986 3.404606 2.130703 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349526 3.256750 0.000000 34 H 9.986017 2.608695 1.779507 0.000000 35 H 8.266594 3.059483 4.256101 4.744457 0.000000 36 H 9.996923 2.498632 4.714387 4.530200 1.776285 37 H 9.054062 2.475976 4.852740 4.878192 1.774341 38 H 8.712018 4.034417 2.594929 3.459951 3.484896 39 H 10.541850 4.311108 4.529481 4.582910 3.539230 40 H 13.947524 4.494093 6.149526 4.651349 6.448831 41 H 13.018711 5.798435 6.603174 6.119734 5.557025 42 H 11.806689 4.913059 3.585202 2.548466 6.840991 43 H 6.636058 5.145944 4.666827 5.390127 5.922851 44 H 11.003052 6.969288 4.764967 5.189423 7.118209 45 H 4.581694 6.841621 5.921559 7.089613 6.700802 46 H 4.598290 5.573144 4.474225 6.004338 3.825003 47 H 2.675034 8.954890 7.711526 9.130757 8.194622 48 H 2.675931 8.049141 6.686461 8.339360 6.087679 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985397 4.818030 0.000000 39 H 3.156934 4.701298 2.419882 0.000000 40 H 4.946950 6.144645 6.058696 4.950903 0.000000 41 H 4.514749 6.282554 4.776333 2.500047 4.299844 42 H 6.419368 7.185844 4.509524 5.359259 4.685707 43 H 6.815904 5.592980 6.665687 8.345514 9.351627 44 H 7.263753 8.337788 3.666703 4.672416 7.145976 45 H 8.002490 6.731798 7.467833 9.319668 11.188651 46 H 5.531395 4.935426 4.371950 6.015860 9.490346 47 H 9.736055 8.529730 8.827716 10.759607 13.291335 48 H 7.849335 7.213695 6.441236 8.084017 11.919372 41 42 43 44 45 41 H 0.000000 42 H 6.242417 0.000000 43 H 10.483949 7.607985 0.000000 44 H 5.816730 4.166479 9.292094 0.000000 45 H 11.664039 9.215022 2.259828 10.086414 0.000000 46 H 8.483721 7.969078 4.792880 7.401036 4.297256 47 H 13.212229 11.100754 4.707233 11.247516 2.453509 48 H 10.526869 10.113243 6.344810 8.934335 4.959281 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891609257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2989 294. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1638 1443. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000002521 -0.000001978 2 9 0.000000367 -0.000001834 -0.000000551 3 9 -0.000000252 0.000001208 0.000000284 4 8 -0.000000065 0.000001156 0.000000373 5 7 -0.000000103 -0.000000870 0.000002707 6 7 0.000000236 -0.000000134 -0.000001181 7 7 0.000000037 0.000000267 0.000002777 8 7 0.000000129 -0.000001048 0.000004486 9 7 -0.000000396 0.000001901 -0.000000524 10 6 0.000000087 0.000000003 0.000000266 11 6 -0.000000000 -0.000000208 -0.000001282 12 6 0.000000237 -0.000001103 0.000001113 13 6 -0.000000176 0.000000406 -0.000000088 14 6 -0.000000076 0.000000751 -0.000002449 15 6 0.000000361 -0.000001034 -0.000001129 16 6 -0.000000000 -0.000000741 0.000000389 17 6 -0.000000318 0.000001682 0.000000441 18 6 -0.000000096 -0.000000984 -0.000001553 19 6 0.000000220 -0.000000340 0.000000052 20 6 -0.000000522 0.000001935 0.000000558 21 6 0.000000129 -0.000001227 0.000003328 22 6 0.000000633 -0.000002435 -0.000001586 23 6 -0.000000123 0.000001041 -0.000000005 24 6 0.000000226 -0.000000384 -0.000001128 25 6 -0.000000334 0.000000343 0.000004794 26 6 0.000000343 -0.000001122 -0.000001452 27 6 -0.000000209 0.000000963 -0.000000995 28 6 -0.000000033 -0.000000623 -0.000001064 29 6 -0.000000278 0.000001470 -0.000000552 30 6 -0.000000068 0.000000870 -0.000001041 31 6 -0.000000168 0.000001383 -0.000000679 32 1 0.000000264 -0.000001063 -0.000001624 33 1 0.000000216 -0.000001206 0.000001216 34 1 0.000000279 -0.000002078 0.000000864 35 1 -0.000000262 0.000001722 -0.000001985 36 1 -0.000000184 0.000001333 -0.000002279 37 1 -0.000000058 0.000000610 -0.000003336 38 1 -0.000000299 0.000001441 0.000001509 39 1 -0.000000423 0.000002441 0.000000713 40 1 0.000000199 -0.000001164 -0.000000264 41 1 -0.000000578 0.000002987 0.000000729 42 1 0.000000342 -0.000002381 0.000003028 43 1 0.000000672 -0.000003166 -0.000001862 44 1 -0.000000301 0.000000987 0.000005141 45 1 0.000000450 -0.000002171 -0.000001803 46 1 -0.000000222 0.000001475 -0.000000578 47 1 0.000000288 -0.000001109 -0.000001454 48 1 -0.000000481 0.000002571 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000070 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 2.55D-11 DEPred=-1.46D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00166 0.00267 0.00349 0.00515 Eigenvalues --- 0.00598 0.00978 0.01313 0.01475 0.01499 Eigenvalues --- 0.01793 0.01903 0.01943 0.02051 0.02062 Eigenvalues --- 0.02125 0.02132 0.02158 0.02162 0.02172 Eigenvalues --- 0.02176 0.02189 0.02202 0.02211 0.02230 Eigenvalues --- 0.02238 0.02261 0.02267 0.02286 0.02466 Eigenvalues --- 0.02505 0.02662 0.02903 0.03693 0.03937 Eigenvalues --- 0.04808 0.04926 0.05431 0.05598 0.05683 Eigenvalues --- 0.05733 0.05888 0.06080 0.06662 0.06933 Eigenvalues --- 0.07400 0.08235 0.08516 0.09293 0.12389 Eigenvalues --- 0.14683 0.15000 0.15563 0.15961 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16025 0.16093 0.16146 0.16782 0.17413 Eigenvalues --- 0.17876 0.18809 0.19995 0.21951 0.22055 Eigenvalues --- 0.22689 0.22720 0.23332 0.23735 0.24097 Eigenvalues --- 0.24202 0.24611 0.24731 0.24923 0.25008 Eigenvalues --- 0.25089 0.25636 0.25833 0.26351 0.26940 Eigenvalues --- 0.27281 0.28193 0.29037 0.29488 0.30545 Eigenvalues --- 0.31771 0.32727 0.33203 0.34431 0.34471 Eigenvalues --- 0.34493 0.34547 0.34796 0.34956 0.35343 Eigenvalues --- 0.35394 0.35402 0.35431 0.35481 0.35526 Eigenvalues --- 0.35543 0.35618 0.35680 0.35973 0.36025 Eigenvalues --- 0.36213 0.41372 0.41684 0.42346 0.42427 Eigenvalues --- 0.42891 0.44231 0.44941 0.45430 0.46260 Eigenvalues --- 0.46460 0.46693 0.47329 0.47429 0.47551 Eigenvalues --- 0.47926 0.48705 0.49338 0.49775 0.51887 Eigenvalues --- 0.53144 0.54036 0.55757 0.56626 0.61414 Eigenvalues --- 0.63559 0.65824 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.15169582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32992 0.67008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59587 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 0.00000 1.92012 A33 1.89977 0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 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1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 0.00000 2.12595 A64 2.08507 0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 -0.00000 0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 -0.00000 0.00000 2.10117 A71 2.07213 -0.00000 -0.00000 0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 0.00000 2.11010 A73 2.07310 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.024981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718967 2.571741 2 9 0 -3.568844 -1.114863 1.743985 3 9 0 -7.012118 -1.112373 -1.424075 4 8 0 -0.871094 0.270605 -1.266945 5 7 0 -2.118242 2.042418 0.710874 6 7 0 1.546816 -1.022800 0.238440 7 7 0 -1.809855 2.736456 -0.406748 8 7 0 -3.471552 3.764279 0.718440 9 7 0 8.643699 0.965883 -1.664657 10 6 0 -1.558201 -0.216471 -0.142143 11 6 0 -0.888704 -1.568577 0.262971 12 6 0 -1.428080 0.804230 1.013337 13 6 0 -3.036805 -0.461681 -0.473976 14 6 0 -0.805902 -2.525830 -0.929188 15 6 0 0.475537 -1.388872 0.874224 16 6 0 -3.968699 -0.894936 0.470491 17 6 0 -3.518007 -0.261963 -1.770235 18 6 0 2.648906 -0.973437 1.062967 19 6 0 -5.305007 -1.120566 0.183591 20 6 0 -4.850696 -0.475128 -2.109714 21 6 0 -3.110339 2.667033 1.364982 22 6 0 2.401549 -1.319452 2.369136 23 6 0 -5.723649 -0.901299 -1.120644 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651651 3.756994 -0.358246 26 6 0 5.123773 -0.594192 1.256818 27 6 0 4.009809 -0.135904 -0.835948 28 6 0 6.332515 -0.201135 0.706600 29 6 0 5.213773 0.258866 -1.397564 30 6 0 6.385034 0.229469 -0.627708 31 6 0 7.630005 0.635312 -1.199667 32 1 0 -1.532181 -2.011896 1.029115 33 1 0 -0.368554 1.026912 1.163414 34 1 0 -1.846966 0.412241 1.940025 35 1 0 -0.149327 -2.116094 -1.698025 36 1 0 -1.796412 -2.689601 -1.361297 37 1 0 -0.407168 -3.491258 -0.606820 38 1 0 -1.060915 1.227205 -1.329413 39 1 0 -2.812354 0.062957 -2.526414 40 1 0 -5.990990 -1.455103 0.952553 41 1 0 -5.211082 -0.316742 -3.119859 42 1 0 -3.525289 2.297381 2.292386 43 1 0 3.084630 -1.357242 3.205626 44 1 0 -2.664881 4.518213 -1.126262 45 1 0 5.105349 -0.931715 2.287804 46 1 0 3.098880 -0.115077 -1.423475 47 1 0 7.238921 -0.227670 1.301958 48 1 0 5.253808 0.591418 -2.429451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617028 4.273531 6.296784 0.000000 5 N 5.082221 3.624912 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128158 4.801188 7 N 5.938627 4.748931 6.550724 2.775181 1.351247 8 N 7.163060 4.986706 6.395914 4.786428 2.190048 9 N 9.353603 12.848912 15.794988 9.548449 11.073457 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095546 6.367923 2.392393 3.840790 12 C 3.678666 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095183 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229350 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256533 9.976977 4.400742 5.651996 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965214 3.828395 6.106278 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143886 5.872011 23 C 7.496053 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634914 11.136475 5.195810 6.602812 25 C 7.080388 5.384757 6.622719 4.018834 2.089812 26 C 4.705028 8.721813 12.439275 6.561683 7.726354 27 C 4.975406 8.065382 11.080716 4.916729 6.685114 28 C 6.079799 9.997398 13.544348 7.483943 8.743503 29 C 6.293330 9.428193 12.302578 6.086280 7.834859 30 C 6.767832 10.320457 13.487714 7.284347 8.796834 31 C 8.192769 11.710782 14.747764 8.509185 10.032868 32 H 2.768924 2.337456 6.070996 3.304351 4.108796 33 H 3.281922 3.894370 7.443695 2.594454 2.073030 34 H 3.417233 2.309836 6.349836 3.355151 2.059583 35 H 4.381173 4.954088 6.941211 2.530437 5.193520 36 H 4.784080 3.906928 5.449328 3.102892 5.175855 37 H 3.818350 4.601058 7.067699 3.847416 5.940174 38 H 5.212759 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936275 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755392 5.459470 42 H 5.871477 3.456306 6.131597 4.880718 2.132128 43 H 2.447495 6.816440 11.110285 6.188823 6.697116 44 H 8.014282 6.386471 7.119738 4.612986 3.131045 45 H 4.436513 8.693153 12.674530 7.056890 7.969470 46 H 4.904954 7.449222 10.160063 3.991735 6.035610 47 H 6.779533 10.853123 14.536370 8.521730 9.646718 48 H 7.116722 9.907984 12.424437 6.242497 8.143351 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952017 2.254707 0.000000 9 N 7.611989 10.676800 12.660549 0.000000 10 C 3.230502 2.975420 4.499765 10.382427 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576103 2.428145 3.608965 10.422980 1.547222 13 C 4.672470 3.426077 4.412437 11.827504 1.535093 14 C 3.026176 5.382613 7.027506 10.100888 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314761 4.692219 12.926488 2.578010 17 C 5.501462 3.710444 4.733528 12.223987 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441288 19 C 6.852740 5.238435 5.244934 14.224475 3.868080 20 C 6.836808 4.739312 5.279496 13.578413 3.844316 21 C 6.047566 2.198887 1.323798 12.256836 3.604879 22 C 2.314830 6.472391 7.941186 7.775518 4.816920 23 C 7.397401 5.390796 5.497435 14.498379 4.333290 24 C 2.453697 6.695432 8.589956 5.395712 5.549990 25 C 6.389804 1.323809 1.353345 11.708200 4.126834 26 C 3.743717 7.869934 9.652240 4.833087 6.837291 27 C 2.829704 6.504087 8.578946 4.834629 5.611648 28 C 4.878239 8.727381 10.575650 3.510892 7.936246 29 C 4.214943 7.513423 9.602097 3.512208 6.903743 30 C 5.072153 8.572632 10.557428 2.592130 7.970547 31 C 6.467045 9.703324 11.692482 1.163215 9.288004 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953902 2.732270 4.161704 9.445762 2.160033 34 H 4.058631 3.303134 3.920167 11.106498 2.194103 35 H 2.796800 5.288855 7.173233 9.317564 2.830947 36 H 4.063811 5.509396 6.984553 11.065736 2.767572 37 H 3.259725 6.386860 7.986839 10.144127 3.502147 38 H 3.784302 1.920953 4.054827 9.713918 1.934193 39 H 5.275003 3.556063 4.966227 11.523848 2.708455 40 H 7.583889 6.074435 5.800373 15.062705 4.730981 41 H 7.579306 5.315198 5.866280 13.989914 4.713850 42 H 6.400668 3.228130 2.152204 12.865277 4.014451 43 H 3.358708 7.332366 8.683294 7.747246 5.836506 44 H 7.092505 2.103195 2.149898 11.865619 4.960894 45 H 4.107474 8.278656 9.903459 5.634071 7.128753 46 H 2.448433 5.767205 7.925136 5.654349 4.831201 47 H 5.844943 9.673989 11.445103 3.492674 8.914870 48 H 4.844082 7.654271 9.803478 3.495210 7.231040 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584133 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567729 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171470 6.703853 8.343156 6.608396 4.731173 27 C 5.220690 5.820167 7.063421 5.376943 4.121371 28 C 7.362929 7.831455 9.447000 7.683555 5.978546 29 C 6.583097 7.086895 8.333321 6.649090 5.506991 30 C 7.545432 8.004256 9.448406 7.706629 6.308485 31 C 8.919913 9.326029 10.747598 9.012797 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937486 6.406010 5.621944 43 H 4.948865 5.462843 7.198158 5.796423 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358791 6.879206 8.610635 6.916150 4.862341 46 H 4.567012 5.222695 6.218385 4.615558 3.712669 47 H 8.302760 8.732985 10.430688 8.659026 6.875661 48 H 7.045934 7.519688 8.582958 6.977687 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823785 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309849 6.820054 4.534110 4.997553 22 C 6.660715 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804681 1.470268 9.270600 9.173230 25 C 4.905291 4.346988 7.245187 5.578932 5.080778 26 C 9.131364 9.162630 2.511249 10.497063 10.527951 27 C 8.120314 7.586619 2.481812 9.422039 8.958019 28 C 10.327251 10.157322 3.780532 11.685496 11.535637 29 C 9.441328 8.755234 3.761825 10.726025 10.116296 30 C 10.472350 9.980836 4.273641 11.795671 11.354930 31 C 11.817826 11.198608 5.702537 13.126730 12.563008 32 H 2.737933 3.852549 4.308252 3.967820 4.819382 33 H 4.139407 4.492945 3.621678 5.471772 5.749704 34 H 2.893094 4.124677 4.785624 4.170444 5.119590 35 H 4.558650 3.845910 4.093757 5.577867 4.996512 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537179 4.632408 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080701 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702270 4.801581 7.094393 4.392809 5.368612 43 H 7.579191 8.339883 2.219944 8.920466 9.591682 44 H 5.792387 4.898225 7.949043 6.362531 5.538811 45 H 9.254314 9.553979 2.745192 10.622565 10.893552 46 H 7.358394 6.627595 2.668642 8.615044 7.987260 47 H 11.258211 11.187093 4.656342 12.625297 12.564218 48 H 9.781286 8.837849 4.629392 11.011242 10.165666 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073531 8.852811 0.000000 24 C 7.808005 2.539193 9.807579 0.000000 25 C 2.089958 7.664447 5.631884 7.932283 0.000000 26 C 8.857081 3.028821 11.109149 1.403415 9.055301 27 C 7.962226 3.776221 9.767655 1.402980 7.730324 28 C 9.890770 4.412160 12.213932 2.425587 9.875015 29 C 9.095150 4.958601 11.002266 2.426154 8.670754 30 C 10.003731 5.219998 12.171352 2.803583 9.704520 31 C 11.227658 6.625270 13.442005 4.232497 10.778003 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825266 6.132859 4.645038 3.870572 34 H 2.647805 4.607903 5.110944 6.047223 4.137262 35 H 6.405303 4.866561 5.734297 4.896559 6.523021 36 H 6.152441 5.780685 4.321936 6.396364 6.579980 37 H 7.008544 4.632704 5.936066 5.357781 7.591881 38 H 3.678724 5.670395 5.129834 5.621460 3.142204 39 H 4.691798 7.284384 3.373665 7.428689 4.286338 40 H 5.045816 8.512333 2.162479 9.984709 6.327349 41 H 5.781854 9.438572 2.145062 9.846775 5.547299 42 H 1.081159 6.943686 5.168473 8.197934 3.149533 43 H 7.613173 1.080622 9.823964 2.948922 8.471217 44 H 3.135537 8.483210 6.223118 8.494810 1.081424 45 H 9.016658 2.732671 11.352781 2.165017 9.442279 46 H 7.353232 4.039888 8.862667 2.146716 7.014004 47 H 10.746648 5.072576 13.204203 3.408813 10.791535 48 H 9.416202 5.900275 11.155525 3.409577 8.763963 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140965 8.076900 7.520175 8.393513 33 H 5.727334 4.951732 6.827965 6.189578 7.032423 34 H 7.076078 6.504482 8.294665 7.811341 8.625107 35 H 6.233207 4.686442 7.173811 5.873121 7.024608 36 H 7.689878 6.364712 8.749178 7.605095 8.717521 37 H 6.515938 5.551629 7.614021 6.803212 7.744563 38 H 6.946686 5.273880 7.800533 6.349333 7.545198 39 H 8.816281 7.031297 9.703131 8.107491 9.392804 40 H 11.152206 10.244755 12.389581 11.576159 12.589717 41 H 11.226821 9.501251 12.161816 10.581834 11.873460 42 H 9.178228 8.513815 10.292405 9.702705 10.536494 43 H 2.922021 4.322261 4.257989 5.323008 5.301393 44 H 9.616595 8.142271 10.323990 8.960404 10.027105 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349518 3.256750 0.000000 34 H 9.986010 2.608694 1.779508 0.000000 35 H 8.266595 3.059483 4.256100 4.744456 0.000000 36 H 9.996925 2.498634 4.714384 4.530199 1.776284 37 H 9.054071 2.475975 4.852740 4.878191 1.774342 38 H 8.712018 4.034417 2.594931 3.459951 3.484898 39 H 10.541856 4.311107 4.529482 4.582908 3.539238 40 H 13.947523 4.494091 6.149525 4.651345 6.448837 41 H 13.018719 5.798434 6.603174 6.119731 5.557035 42 H 11.806672 4.913064 3.585198 2.548466 6.840999 43 H 6.636061 5.145942 4.666830 5.390126 5.922848 44 H 11.003045 6.969288 4.764968 5.189422 7.118213 45 H 4.581693 6.841630 5.921494 7.089559 6.700836 46 H 4.598289 5.573136 4.474286 6.004381 3.824957 47 H 2.675034 8.954894 7.711474 9.130715 8.194647 48 H 2.675931 8.049135 6.686501 8.339389 6.087649 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419881 0.000000 40 H 4.946956 6.144643 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359269 4.685720 43 H 6.815903 5.592980 6.665695 8.345518 9.351620 44 H 7.263751 8.337789 3.666704 4.672418 7.145977 45 H 8.002525 6.731861 7.467798 9.319662 11.188636 46 H 5.531359 4.935372 4.372009 6.015884 9.490359 47 H 9.736081 8.529778 8.827686 10.759601 13.291321 48 H 7.849309 7.213659 6.441276 8.084037 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607977 0.000000 44 H 5.816731 4.166479 9.292099 0.000000 45 H 11.664037 9.214934 2.259818 10.086330 0.000000 46 H 8.483740 7.969140 4.792886 7.401125 4.297256 47 H 13.212227 11.100678 4.707230 11.247442 2.453508 48 H 10.526886 10.113289 6.344817 8.934409 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890506754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2978. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000533 -0.000002578 -0.000001789 2 9 0.000000388 -0.000001892 -0.000000316 3 9 -0.000000204 0.000001222 0.000000272 4 8 -0.000000238 0.000001238 0.000000504 5 7 0.000000105 -0.000000873 0.000002560 6 7 0.000000176 -0.000000201 -0.000001268 7 7 -0.000000149 0.000000338 0.000003198 8 7 0.000000035 -0.000000816 0.000004472 9 7 -0.000000296 0.000001911 -0.000000548 10 6 -0.000000012 0.000000079 0.000000176 11 6 0.000000062 -0.000000293 -0.000001342 12 6 0.000000162 -0.000001074 0.000001169 13 6 -0.000000064 0.000000370 0.000000210 14 6 -0.000000102 0.000000902 -0.000002309 15 6 0.000000133 -0.000000927 -0.000001337 16 6 0.000000039 -0.000000596 -0.000000191 17 6 -0.000000314 0.000001661 0.000000488 18 6 0.000000230 -0.000001023 -0.000001357 19 6 0.000000101 -0.000000352 -0.000000047 20 6 -0.000000405 0.000001966 0.000000519 21 6 0.000000200 -0.000001486 0.000003356 22 6 0.000000485 -0.000002342 -0.000001722 23 6 -0.000000196 0.000000952 0.000000237 24 6 0.000000068 -0.000000412 -0.000001245 25 6 -0.000000211 0.000000307 0.000004399 26 6 0.000000236 -0.000001160 -0.000001459 27 6 -0.000000147 0.000000937 -0.000000765 28 6 0.000000167 -0.000000571 -0.000001274 29 6 -0.000000305 0.000001540 -0.000000612 30 6 -0.000000124 0.000000788 -0.000000852 31 6 -0.000000255 0.000001397 -0.000000679 32 1 0.000000247 -0.000001108 -0.000001662 33 1 0.000000175 -0.000001203 0.000001195 34 1 0.000000354 -0.000002030 0.000000849 35 1 -0.000000249 0.000001692 -0.000002025 36 1 -0.000000176 0.000001305 -0.000002293 37 1 -0.000000013 0.000000579 -0.000003355 38 1 -0.000000263 0.000001290 0.000001522 39 1 -0.000000463 0.000002450 0.000000669 40 1 0.000000219 -0.000001148 -0.000000281 41 1 -0.000000566 0.000002986 0.000000728 42 1 0.000000354 -0.000002443 0.000003072 43 1 0.000000623 -0.000003170 -0.000001860 44 1 -0.000000328 0.000001030 0.000005147 45 1 0.000000453 -0.000002195 -0.000001791 46 1 -0.000000248 0.000001509 -0.000000593 47 1 0.000000248 -0.000001140 -0.000001482 48 1 -0.000000463 0.000002584 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000016 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 31 DE= -2.73D-11 DEPred=-3.02D-11 R= 9.02D-01 Trust test= 9.02D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00233 0.00286 0.00348 0.00510 Eigenvalues --- 0.00573 0.00972 0.01309 0.01478 0.01491 Eigenvalues --- 0.01793 0.01872 0.01932 0.02049 0.02062 Eigenvalues --- 0.02125 0.02131 0.02152 0.02160 0.02171 Eigenvalues --- 0.02175 0.02187 0.02202 0.02209 0.02230 Eigenvalues --- 0.02238 0.02260 0.02267 0.02286 0.02464 Eigenvalues --- 0.02505 0.02662 0.02903 0.03622 0.03861 Eigenvalues --- 0.04724 0.04933 0.05437 0.05594 0.05684 Eigenvalues --- 0.05737 0.05817 0.06071 0.06678 0.06879 Eigenvalues --- 0.07367 0.08117 0.08509 0.09276 0.12192 Eigenvalues --- 0.14074 0.14687 0.15643 0.15964 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16027 0.16099 0.16139 0.16770 0.17355 Eigenvalues --- 0.17842 0.18727 0.19718 0.21923 0.22047 Eigenvalues --- 0.22523 0.22718 0.23343 0.23635 0.24072 Eigenvalues --- 0.24187 0.24602 0.24756 0.24935 0.25003 Eigenvalues --- 0.25070 0.25661 0.25817 0.26215 0.26912 Eigenvalues --- 0.27258 0.28336 0.28866 0.29498 0.30310 Eigenvalues --- 0.31848 0.32780 0.33417 0.34424 0.34466 Eigenvalues --- 0.34491 0.34546 0.34795 0.34813 0.35227 Eigenvalues --- 0.35397 0.35402 0.35431 0.35480 0.35521 Eigenvalues --- 0.35544 0.35619 0.35696 0.35923 0.36000 Eigenvalues --- 0.36312 0.41224 0.41609 0.42248 0.42350 Eigenvalues --- 0.42881 0.44283 0.44932 0.45448 0.46273 Eigenvalues --- 0.46503 0.46689 0.47354 0.47432 0.47540 Eigenvalues --- 0.47920 0.48731 0.49231 0.49904 0.51744 Eigenvalues --- 0.53097 0.53935 0.55740 0.56573 0.61319 Eigenvalues --- 0.63421 0.66094 1.25888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.86872072D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77414 0.22586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 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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 0.000008 0.000004 NO Predicted change in Energy=-2.427313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718961 2.571744 2 9 0 -3.568843 -1.114862 1.743985 3 9 0 -7.012118 -1.112377 -1.424075 4 8 0 -0.871094 0.270604 -1.266945 5 7 0 -2.118243 2.042419 0.710871 6 7 0 1.546817 -1.022799 0.238441 7 7 0 -1.809855 2.736456 -0.406751 8 7 0 -3.471553 3.764280 0.718435 9 7 0 8.643699 0.965882 -1.664657 10 6 0 -1.558201 -0.216471 -0.142143 11 6 0 -0.888704 -1.568576 0.262973 12 6 0 -1.428081 0.804232 1.013336 13 6 0 -3.036805 -0.461681 -0.473976 14 6 0 -0.805902 -2.525831 -0.929184 15 6 0 0.475537 -1.388871 0.874226 16 6 0 -3.968699 -0.894936 0.470491 17 6 0 -3.518007 -0.261965 -1.770235 18 6 0 2.648906 -0.973436 1.062967 19 6 0 -5.305006 -1.120567 0.183592 20 6 0 -4.850696 -0.475132 -2.109714 21 6 0 -3.110340 2.667034 1.364978 22 6 0 2.401549 -1.319447 2.369138 23 6 0 -5.723648 -0.901301 -1.120644 24 6 0 3.943669 -0.566210 0.497775 25 6 0 -2.651651 3.756994 -0.358250 26 6 0 5.123776 -0.594208 1.256813 27 6 0 4.009806 -0.135889 -0.835943 28 6 0 6.332518 -0.201151 0.706595 29 6 0 5.213770 0.258882 -1.397559 30 6 0 6.385034 0.229469 -0.627707 31 6 0 7.630005 0.635311 -1.199667 32 1 0 -1.532181 -2.011894 1.029117 33 1 0 -0.368554 1.026914 1.163414 34 1 0 -1.846967 0.412243 1.940024 35 1 0 -0.149327 -2.116096 -1.698022 36 1 0 -1.796412 -2.689603 -1.361293 37 1 0 -0.407167 -3.491259 -0.606815 38 1 0 -1.060914 1.227204 -1.329414 39 1 0 -2.812354 0.062954 -2.526415 40 1 0 -5.990989 -1.455104 0.952554 41 1 0 -5.211081 -0.316747 -3.119859 42 1 0 -3.525291 2.297383 2.292382 43 1 0 3.084630 -1.357235 3.205628 44 1 0 -2.664881 4.518212 -1.126267 45 1 0 5.105354 -0.931745 2.287795 46 1 0 3.098875 -0.115049 -1.423466 47 1 0 7.238926 -0.227698 1.301949 48 1 0 5.253803 0.591445 -2.429442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082220 3.624912 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128157 4.801189 7 N 5.938626 4.748932 6.550725 2.775181 1.351247 8 N 7.163059 4.986706 6.395914 4.786428 2.190048 9 N 9.353603 12.848912 15.794988 9.548449 11.073458 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419783 2.918585 14 C 3.914544 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229350 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746467 3.664071 18 C 2.538467 6.256532 9.976977 4.400742 5.651996 19 C 6.534991 2.334336 2.344971 4.868162 4.520837 20 C 7.403647 4.111375 2.355404 4.135652 4.664769 21 C 5.965214 3.828395 6.106278 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143885 5.872011 23 C 7.496052 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634913 11.136475 5.195809 6.602813 25 C 7.080387 5.384757 6.622720 4.018834 2.089812 26 C 4.705028 8.721815 12.439275 6.561685 7.726363 27 C 4.975405 8.065379 11.080714 4.916725 6.685106 28 C 6.079799 9.997400 13.544349 7.483945 8.743511 29 C 6.293330 9.428190 12.302576 6.086277 7.834851 30 C 6.767832 10.320456 13.487714 7.284346 8.796834 31 C 8.192769 11.710781 14.747764 8.509184 10.032868 32 H 2.768925 2.337455 6.070995 3.304351 4.108796 33 H 3.281921 3.894370 7.443695 2.594454 2.073030 34 H 3.417232 2.309835 6.349835 3.355151 2.059583 35 H 4.381174 4.954087 6.941210 2.530437 5.193519 36 H 4.784080 3.906927 5.449328 3.102892 5.175855 37 H 3.818351 4.601056 7.067698 3.847416 5.940174 38 H 5.212758 4.606600 6.395266 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323333 3.857472 40 H 6.936275 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871476 3.456306 6.131596 4.880718 2.132128 43 H 2.447495 6.816440 11.110284 6.188822 6.697115 44 H 8.014280 6.386471 7.119739 4.612986 3.131045 45 H 4.436513 8.693156 12.674531 7.056894 7.969485 46 H 4.904954 7.449218 10.160061 3.991726 6.035593 47 H 6.779533 10.853125 14.536372 8.521733 9.646731 48 H 7.116722 9.907980 12.424435 6.242492 8.143338 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952018 2.254707 0.000000 9 N 7.611989 10.676800 12.660549 0.000000 10 C 3.230502 2.975420 4.499765 10.382427 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422981 1.547222 13 C 4.672470 3.426077 4.412436 11.827504 1.535093 14 C 3.026175 5.382613 7.027506 10.100889 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521875 4.314761 4.692219 12.926488 2.578010 17 C 5.501462 3.710444 4.733527 12.223987 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441288 19 C 6.852740 5.238436 5.244934 14.224475 3.868080 20 C 6.836807 4.739313 5.279495 13.578413 3.844316 21 C 6.047567 2.198887 1.323798 12.256837 3.604879 22 C 2.314830 6.472390 7.941186 7.775518 4.816919 23 C 7.397400 5.390797 5.497434 14.498379 4.333290 24 C 2.453697 6.695432 8.589957 5.395712 5.549990 25 C 6.389804 1.323809 1.353345 11.708200 4.126834 26 C 3.743716 7.869943 9.652251 4.833087 6.837294 27 C 2.829704 6.504078 8.578936 4.834629 5.611645 28 C 4.878239 8.727389 10.575660 3.510892 7.936249 29 C 4.214944 7.513414 9.602088 3.512208 6.903740 30 C 5.072153 8.572631 10.557428 2.592130 7.970547 31 C 6.467045 9.703323 11.692483 1.163215 9.288004 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953904 2.732270 4.161704 9.445763 2.160033 34 H 4.058633 3.303134 3.920167 11.106499 2.194103 35 H 2.796800 5.288855 7.173233 9.317565 2.830947 36 H 4.063811 5.509396 6.984552 11.065737 2.767572 37 H 3.259724 6.386860 7.986838 10.144128 3.502147 38 H 3.784302 1.920953 4.054827 9.713918 1.934193 39 H 5.275003 3.556064 4.966226 11.523848 2.708455 40 H 7.583888 6.074435 5.800374 15.062705 4.730981 41 H 7.579306 5.315199 5.866279 13.989914 4.713850 42 H 6.400669 3.228130 2.152204 12.865278 4.014451 43 H 3.358708 7.332365 8.683293 7.747245 5.836505 44 H 7.092505 2.103195 2.149898 11.865619 4.960894 45 H 4.107473 8.278671 9.903478 5.634071 7.128758 46 H 2.448435 5.767185 7.925116 5.654349 4.831194 47 H 5.844942 9.674002 11.445119 3.492674 8.914874 48 H 4.844083 7.654255 9.803461 3.495210 7.231035 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489788 17 C 3.571331 3.640445 1.397044 3.631524 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827833 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584133 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567730 7.048563 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171469 6.703860 8.343157 6.608391 4.731172 27 C 5.220691 5.820160 7.063419 5.376947 4.121371 28 C 7.362928 7.831461 9.447002 7.683551 5.978546 29 C 6.583097 7.086889 8.333319 6.649094 5.506991 30 C 7.545432 8.004257 9.448406 7.706629 6.308485 31 C 8.919913 9.326030 10.747598 9.012797 7.719117 32 H 1.094335 2.818093 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872408 2.130288 3.644009 4.947967 40 H 5.149923 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462842 7.198157 5.796424 3.499115 44 H 6.491054 4.461079 5.036184 7.287880 6.982680 45 H 6.358789 6.879217 8.610638 6.916142 4.862340 46 H 4.567013 5.222682 6.218381 4.615568 3.712670 47 H 8.302759 8.732994 10.430691 8.659020 6.875660 48 H 7.045935 7.519679 8.582955 6.977694 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823785 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534110 4.997553 22 C 6.660715 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919241 7.804681 1.470268 9.270600 9.173230 25 C 4.905291 4.346988 7.245187 5.578932 5.080778 26 C 9.131365 9.162632 2.511249 10.497065 10.527952 27 C 8.120311 7.586617 2.481812 9.422037 8.958017 28 C 10.327253 10.157324 3.780532 11.685497 11.535638 29 C 9.441326 8.755233 3.761825 10.726023 10.116294 30 C 10.472349 9.980836 4.273641 11.795671 11.354929 31 C 11.817826 11.198608 5.702537 13.126730 12.563008 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577866 4.996511 36 H 3.360817 3.004089 5.346319 4.142316 3.846124 37 H 4.537178 4.632408 4.297347 5.498523 5.576798 38 H 4.024717 2.906760 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702269 4.801580 7.094395 4.392808 5.368611 43 H 7.579191 8.339883 2.219944 8.920466 9.591682 44 H 5.792387 4.898225 7.949043 6.362532 5.538812 45 H 9.254317 9.553982 2.745191 10.622567 10.893554 46 H 7.358390 6.627591 2.668643 8.615041 7.987257 47 H 11.258214 11.187095 4.656342 12.625299 12.564220 48 H 9.781282 8.837845 4.629392 11.011240 10.165663 21 22 23 24 25 21 C 0.000000 22 C 6.876140 0.000000 23 C 5.073531 8.852811 0.000000 24 C 7.808006 2.539193 9.807578 0.000000 25 C 2.089958 7.664446 5.631884 7.932284 0.000000 26 C 8.857092 3.028822 11.109150 1.403415 9.055311 27 C 7.962218 3.776221 9.767653 1.402980 7.730313 28 C 9.890780 4.412160 12.213933 2.425587 9.875024 29 C 9.095143 4.958600 11.002265 2.426154 8.670744 30 C 10.003732 5.219998 12.171352 2.803583 9.704520 31 C 11.227658 6.625270 13.442004 4.232497 10.778003 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825266 6.132859 4.645040 3.870572 34 H 2.647805 4.607904 5.110944 6.047224 4.137262 35 H 6.405303 4.866560 5.734296 4.896559 6.523021 36 H 6.152441 5.780685 4.321935 6.396363 6.579980 37 H 7.008544 4.632705 5.936065 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621460 3.142203 39 H 4.691798 7.284384 3.373665 7.428689 4.286338 40 H 5.045816 8.512333 2.162479 9.984708 6.327349 41 H 5.781853 9.438572 2.145062 9.846774 5.547299 42 H 1.081159 6.943687 5.168471 8.197936 3.149533 43 H 7.613172 1.080622 9.823964 2.948921 8.471215 44 H 3.135537 8.483209 6.223119 8.494810 1.081424 45 H 9.016675 2.732671 11.352783 2.165017 9.442296 46 H 7.353215 4.039887 8.862664 2.146716 7.013983 47 H 10.746663 5.072576 13.204205 3.408813 10.791550 48 H 9.416188 5.900274 11.155523 3.409577 8.763946 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809071 6.140966 8.076900 7.520176 8.393514 33 H 5.727343 4.951725 6.827972 6.189572 7.032424 34 H 7.076085 6.504478 8.294672 7.811337 8.625108 35 H 6.233202 4.686447 7.173807 5.873126 7.024608 36 H 7.689874 6.364716 8.749175 7.605099 8.717521 37 H 6.515930 5.551636 7.614014 6.803218 7.744562 38 H 6.946690 5.273873 7.800536 6.349327 7.545197 39 H 8.816282 7.031294 9.703133 8.107489 9.392804 40 H 11.152207 10.244753 12.389582 11.576157 12.589717 41 H 11.226821 9.501250 12.161817 10.581833 11.873460 42 H 9.178239 8.513808 10.292415 9.702698 10.536495 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616605 8.142260 10.323999 8.960393 10.027105 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349518 3.256749 0.000000 34 H 9.986011 2.608694 1.779508 0.000000 35 H 8.266596 3.059483 4.256100 4.744456 0.000000 36 H 9.996925 2.498634 4.714384 4.530199 1.776285 37 H 9.054071 2.475975 4.852740 4.878190 1.774342 38 H 8.712017 4.034417 2.594931 3.459952 3.484898 39 H 10.541856 4.311107 4.529482 4.582908 3.539238 40 H 13.947522 4.494090 6.149524 4.651345 6.448836 41 H 13.018719 5.798434 6.603175 6.119731 5.557035 42 H 11.806673 4.913064 3.585199 2.548467 6.840998 43 H 6.636060 5.145943 4.666829 5.390126 5.922849 44 H 11.003045 6.969288 4.764968 5.189422 7.118213 45 H 4.581694 6.841628 5.921508 7.089571 6.700828 46 H 4.598290 5.573138 4.474271 6.004370 3.824968 47 H 2.675034 8.954893 7.711485 9.130724 8.194642 48 H 2.675931 8.049136 6.686490 8.339382 6.087657 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776334 2.500048 4.299844 42 H 6.419377 7.185848 4.509528 5.359268 4.685719 43 H 6.815904 5.592981 6.665693 8.345518 9.351620 44 H 7.263750 8.337789 3.666703 4.672418 7.145978 45 H 8.002517 6.731848 7.467806 9.319664 11.188638 46 H 5.531367 4.935387 4.371994 6.015880 9.490356 47 H 9.736075 8.529769 8.827692 10.759604 13.291323 48 H 7.849315 7.213669 6.441266 8.084034 11.919380 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607977 0.000000 44 H 5.816732 4.166479 9.292097 0.000000 45 H 11.664038 9.214952 2.259820 10.086348 0.000000 46 H 8.483738 7.969124 4.792885 7.401103 4.297256 47 H 13.212229 11.100692 4.707231 11.247457 2.453508 48 H 10.526884 10.113276 6.344815 8.934390 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891170650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1347 327. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000002615 -0.000001794 2 9 0.000000343 -0.000001887 -0.000000360 3 9 -0.000000220 0.000001224 0.000000270 4 8 -0.000000280 0.000001212 0.000000518 5 7 0.000000086 -0.000000825 0.000002573 6 7 0.000000109 -0.000000229 -0.000001237 7 7 -0.000000146 0.000000342 0.000003184 8 7 0.000000051 -0.000000822 0.000004521 9 7 -0.000000354 0.000001894 -0.000000525 10 6 0.000000003 0.000000078 0.000000179 11 6 0.000000089 -0.000000321 -0.000001328 12 6 0.000000163 -0.000001065 0.000001166 13 6 -0.000000056 0.000000382 0.000000150 14 6 -0.000000092 0.000000889 -0.000002315 15 6 0.000000186 -0.000000874 -0.000001374 16 6 0.000000083 -0.000000610 -0.000000084 17 6 -0.000000310 0.000001669 0.000000487 18 6 0.000000200 -0.000001012 -0.000001404 19 6 0.000000093 -0.000000354 -0.000000034 20 6 -0.000000379 0.000001973 0.000000513 21 6 0.000000174 -0.000001485 0.000003341 22 6 0.000000490 -0.000002339 -0.000001688 23 6 -0.000000195 0.000000953 0.000000211 24 6 0.000000111 -0.000000414 -0.000001209 25 6 -0.000000208 0.000000280 0.000004387 26 6 0.000000215 -0.000001149 -0.000001462 27 6 -0.000000164 0.000000916 -0.000000763 28 6 0.000000130 -0.000000583 -0.000001183 29 6 -0.000000348 0.000001526 -0.000000666 30 6 -0.000000175 0.000000775 -0.000000841 31 6 -0.000000082 0.000001449 -0.000000752 32 1 0.000000259 -0.000001105 -0.000001665 33 1 0.000000185 -0.000001204 0.000001194 34 1 0.000000356 -0.000002029 0.000000841 35 1 -0.000000252 0.000001690 -0.000002022 36 1 -0.000000174 0.000001305 -0.000002293 37 1 -0.000000016 0.000000581 -0.000003360 38 1 -0.000000282 0.000001290 0.000001531 39 1 -0.000000460 0.000002456 0.000000673 40 1 0.000000212 -0.000001151 -0.000000275 41 1 -0.000000566 0.000002985 0.000000734 42 1 0.000000365 -0.000002436 0.000003059 43 1 0.000000630 -0.000003175 -0.000001850 44 1 -0.000000327 0.000001041 0.000005142 45 1 0.000000455 -0.000002172 -0.000001800 46 1 -0.000000246 0.000001490 -0.000000604 47 1 0.000000266 -0.000001115 -0.000001479 48 1 -0.000000447 0.000002571 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001398 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 0.000000022 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 32 DE= 0.00D+00 DEPred=-2.43D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00185 0.00270 0.00341 0.00514 Eigenvalues --- 0.00597 0.00976 0.01305 0.01474 0.01494 Eigenvalues --- 0.01793 0.01901 0.01952 0.02051 0.02062 Eigenvalues --- 0.02125 0.02131 0.02158 0.02161 0.02171 Eigenvalues --- 0.02175 0.02189 0.02202 0.02210 0.02230 Eigenvalues --- 0.02238 0.02260 0.02267 0.02287 0.02462 Eigenvalues --- 0.02505 0.02670 0.02907 0.03599 0.03898 Eigenvalues --- 0.04791 0.04938 0.05442 0.05598 0.05683 Eigenvalues --- 0.05751 0.05859 0.06070 0.06665 0.06932 Eigenvalues --- 0.07370 0.08204 0.08499 0.09289 0.12378 Eigenvalues --- 0.14603 0.14692 0.15628 0.15963 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16027 0.16093 0.16139 0.16819 0.17341 Eigenvalues --- 0.17836 0.18840 0.19824 0.21943 0.21991 Eigenvalues --- 0.22645 0.22694 0.23355 0.23737 0.24060 Eigenvalues --- 0.24147 0.24604 0.24731 0.24932 0.25006 Eigenvalues --- 0.25076 0.25650 0.25840 0.26284 0.26859 Eigenvalues --- 0.27306 0.28355 0.28887 0.29502 0.30385 Eigenvalues --- 0.31711 0.32768 0.33151 0.34434 0.34480 Eigenvalues --- 0.34487 0.34547 0.34803 0.34910 0.35271 Eigenvalues --- 0.35396 0.35405 0.35435 0.35480 0.35521 Eigenvalues --- 0.35546 0.35620 0.35687 0.35948 0.36001 Eigenvalues --- 0.36205 0.41322 0.41618 0.42346 0.42393 Eigenvalues --- 0.42889 0.44303 0.44938 0.45453 0.46271 Eigenvalues --- 0.46589 0.46729 0.47334 0.47431 0.47550 Eigenvalues --- 0.47949 0.48710 0.49204 0.49810 0.51872 Eigenvalues --- 0.53102 0.53913 0.55763 0.56620 0.61373 Eigenvalues --- 0.63477 0.65689 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.61744572D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38030 0.61970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 0.00000 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0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 -0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 0.00000 2.12595 A64 2.08507 -0.00000 -0.00000 0.00000 -0.00000 2.08507 A65 2.07217 0.00000 -0.00000 0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 0.00000 2.12281 A68 2.15773 0.00000 -0.00000 0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A71 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A73 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0.00000 0.00000 0.00554 D25 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 0.00000 0.00000 -0.00000 -0.00000 -0.91718 D31 1.25162 0.00000 0.00000 -0.00000 -0.00000 1.25162 D32 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 0.00000 0.00000 -0.00000 -0.00000 -2.98740 D34 -0.81859 0.00000 0.00000 -0.00000 -0.00000 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17901 -0.00000 0.00000 -0.00000 -0.00000 1.17901 D37 -2.93536 -0.00000 0.00000 -0.00000 -0.00000 -2.93537 D38 -0.88697 -0.00000 0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 -0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 -0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.964220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718961 2.571743 2 9 0 -3.568844 -1.114864 1.743984 3 9 0 -7.012117 -1.112376 -1.424077 4 8 0 -0.871094 0.270606 -1.266943 5 7 0 -2.118244 2.042419 0.710874 6 7 0 1.546817 -1.022799 0.238440 7 7 0 -1.809856 2.736457 -0.406747 8 7 0 -3.471556 3.764278 0.718439 9 7 0 8.643701 0.965877 -1.664659 10 6 0 -1.558201 -0.216470 -0.142142 11 6 0 -0.888704 -1.568576 0.262973 12 6 0 -1.428081 0.804231 1.013338 13 6 0 -3.036805 -0.461681 -0.473976 14 6 0 -0.805901 -2.525829 -0.929186 15 6 0 0.475537 -1.388870 0.874226 16 6 0 -3.968699 -0.894937 0.470490 17 6 0 -3.518006 -0.261963 -1.770235 18 6 0 2.648907 -0.973435 1.062967 19 6 0 -5.305007 -1.120568 0.183590 20 6 0 -4.850695 -0.475129 -2.109715 21 6 0 -3.110343 2.667032 1.364981 22 6 0 2.401549 -1.319447 2.369138 23 6 0 -5.723648 -0.901300 -1.120646 24 6 0 3.943670 -0.566211 0.497774 25 6 0 -2.651653 3.756994 -0.358245 26 6 0 5.123775 -0.594198 1.256815 27 6 0 4.009809 -0.135900 -0.835947 28 6 0 6.332517 -0.201142 0.706597 29 6 0 5.213773 0.258869 -1.397564 30 6 0 6.385035 0.229466 -0.627709 31 6 0 7.630006 0.635308 -1.199668 32 1 0 -1.532181 -2.011894 1.029116 33 1 0 -0.368556 1.026914 1.163416 34 1 0 -1.846968 0.412242 1.940025 35 1 0 -0.149326 -2.116092 -1.698024 36 1 0 -1.796411 -2.689601 -1.361295 37 1 0 -0.407166 -3.491257 -0.606818 38 1 0 -1.060915 1.227206 -1.329411 39 1 0 -2.812353 0.062957 -2.526414 40 1 0 -5.990990 -1.455106 0.952551 41 1 0 -5.211080 -0.316743 -3.119860 42 1 0 -3.525294 2.297380 2.292384 43 1 0 3.084630 -1.357235 3.205628 44 1 0 -2.664883 4.518213 -1.126261 45 1 0 5.105351 -0.931725 2.287801 46 1 0 3.098879 -0.115068 -1.423473 47 1 0 7.238924 -0.227681 1.301954 48 1 0 5.253808 0.591423 -2.429450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082219 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128158 4.801190 7 N 5.938625 4.748932 6.550725 2.775182 1.351247 8 N 7.163058 4.986706 6.395913 4.786428 2.190048 9 N 9.353603 12.848914 15.794988 9.548450 11.073462 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229350 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256534 9.976977 4.400742 5.651997 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965213 3.828395 6.106277 4.205249 1.342482 22 C 1.712683 6.006519 10.151279 5.143885 5.872011 23 C 7.496053 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136475 5.195810 6.602814 25 C 7.080386 5.384757 6.622719 4.018834 2.089812 26 C 4.705028 8.721815 12.439275 6.561684 7.726360 27 C 4.975406 8.065382 11.080715 4.916728 6.685115 28 C 6.079799 9.997400 13.544349 7.483944 8.743509 29 C 6.293330 9.428193 12.302577 6.086280 7.834860 30 C 6.767832 10.320458 13.487714 7.284347 8.796838 31 C 8.192769 11.710783 14.747764 8.509186 10.032872 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594454 2.073030 34 H 3.417231 2.309836 6.349836 3.355151 2.059583 35 H 4.381174 4.954087 6.941210 2.530437 5.193519 36 H 4.784081 3.906927 5.449327 3.102892 5.175855 37 H 3.818352 4.601057 7.067698 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936276 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871476 3.456305 6.131595 4.880718 2.132128 43 H 2.447495 6.816441 11.110285 6.188822 6.697114 44 H 8.014279 6.386471 7.119738 4.612986 3.131045 45 H 4.436513 8.693155 12.674530 7.056891 7.969477 46 H 4.904954 7.449222 10.160062 3.991733 6.035608 47 H 6.779533 10.853125 14.536371 8.521731 9.646725 48 H 7.116722 9.907984 12.424436 6.242496 8.143351 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676805 12.660555 0.000000 10 C 3.230503 2.975420 4.499765 10.382428 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422984 1.547222 13 C 4.672471 3.426077 4.412436 11.827505 1.535093 14 C 3.026175 5.382613 7.027506 10.100887 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521876 4.314762 4.692219 12.926489 2.578010 17 C 5.501462 3.710444 4.733527 12.223987 2.548253 18 C 1.377274 5.983638 7.747561 6.865744 4.441289 19 C 6.852741 5.238436 5.244933 14.224476 3.868080 20 C 6.836807 4.739313 5.279494 13.578413 3.844316 21 C 6.047569 2.198887 1.323798 12.256842 3.604879 22 C 2.314830 6.472390 7.941186 7.775518 4.816919 23 C 7.397401 5.390797 5.497433 14.498380 4.333290 24 C 2.453697 6.695434 8.589959 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708206 4.126834 26 C 3.743717 7.869939 9.652247 4.833087 6.837292 27 C 2.829704 6.504087 8.578947 4.834629 5.611648 28 C 4.878239 8.727386 10.575658 3.510892 7.936248 29 C 4.214943 7.513423 9.602099 3.512208 6.903743 30 C 5.072153 8.572635 10.557433 2.592130 7.970548 31 C 6.467045 9.703328 11.692488 1.163215 9.288006 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732269 4.161704 9.445766 2.160033 34 H 4.058634 3.303134 3.920167 11.106502 2.194103 35 H 2.796799 5.288855 7.173232 9.317563 2.830947 36 H 4.063810 5.509396 6.984551 11.065735 2.767572 37 H 3.259723 6.386860 7.986838 10.144125 3.502147 38 H 3.784303 1.920953 4.054827 9.713920 1.934193 39 H 5.275003 3.556064 4.966225 11.523848 2.708455 40 H 7.583889 6.074435 5.800373 15.062706 4.730981 41 H 7.579305 5.315198 5.866278 13.989913 4.713850 42 H 6.400671 3.228130 2.152204 12.865284 4.014451 43 H 3.358708 7.332364 8.683293 7.747245 5.836505 44 H 7.092507 2.103195 2.149898 11.865624 4.960894 45 H 4.107474 8.278662 9.903468 5.634071 7.128755 46 H 2.448434 5.767202 7.925133 5.654349 4.831200 47 H 5.844942 9.673995 11.445112 3.492674 8.914872 48 H 4.844082 7.654270 9.803478 3.495211 7.231040 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640445 1.397044 3.631524 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584133 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567731 7.048564 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171470 6.703858 8.343157 6.608393 4.731173 27 C 5.220690 5.820167 7.063421 5.376943 4.121371 28 C 7.362928 7.831459 9.447001 7.683552 5.978546 29 C 6.583097 7.086896 8.333321 6.649090 5.506991 30 C 7.545432 8.004260 9.448406 7.706627 6.308485 31 C 8.919913 9.326033 10.747599 9.012796 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466486 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185091 3.545829 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031343 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462842 7.198157 5.796424 3.499115 44 H 6.491054 4.461079 5.036184 7.287880 6.982680 45 H 6.358790 6.879211 8.610637 6.916147 4.862341 46 H 4.567012 5.222694 6.218384 4.615560 3.712669 47 H 8.302759 8.732990 10.430689 8.659023 6.875661 48 H 7.045934 7.519689 8.582958 6.977688 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823785 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771540 4.309847 6.820057 4.534109 4.997552 22 C 6.660716 7.300262 1.373678 8.012938 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804681 1.470268 9.270601 9.173230 25 C 4.905291 4.346987 7.245188 5.578932 5.080778 26 C 9.131365 9.162630 2.511249 10.497064 10.527951 27 C 8.120314 7.586619 2.481812 9.422038 8.958018 28 C 10.327253 10.157323 3.780532 11.685497 11.535637 29 C 9.441328 8.755234 3.761825 10.726025 10.116295 30 C 10.472351 9.980836 4.273641 11.795671 11.354929 31 C 11.817827 11.198608 5.702537 13.126731 12.563008 32 H 2.737933 3.852549 4.308252 3.967820 4.819382 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124677 4.785626 4.170444 5.119590 35 H 4.558649 3.845909 4.093757 5.577865 4.996511 36 H 3.360817 3.004089 5.346318 4.142316 3.846124 37 H 4.537178 4.632408 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702269 4.801579 7.094396 4.392807 5.368610 43 H 7.579192 8.339883 2.219944 8.920467 9.591682 44 H 5.792387 4.898225 7.949044 6.362532 5.538811 45 H 9.254316 9.553980 2.745192 10.622566 10.893552 46 H 7.358393 6.627593 2.668642 8.615044 7.987259 47 H 11.258213 11.187093 4.656342 12.625299 12.564219 48 H 9.781285 8.837848 4.629392 11.011242 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876140 0.000000 23 C 5.073530 8.852811 0.000000 24 C 7.808009 2.539193 9.807579 0.000000 25 C 2.089958 7.664446 5.631884 7.932286 0.000000 26 C 8.857088 3.028821 11.109150 1.403415 9.055307 27 C 7.962227 3.776221 9.767654 1.402980 7.730324 28 C 9.890778 4.412160 12.213933 2.425587 9.875022 29 C 9.095153 4.958601 11.002266 2.426154 8.670755 30 C 10.003736 5.219998 12.171352 2.803583 9.704525 31 C 11.227664 6.625270 13.442005 4.232497 10.778008 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201252 3.825265 6.132859 4.645042 3.870572 34 H 2.647805 4.607904 5.110944 6.047226 4.137262 35 H 6.405303 4.866561 5.734296 4.896558 6.523021 36 H 6.152440 5.780685 4.321935 6.396363 6.579980 37 H 7.008543 4.632705 5.936065 5.357779 7.591881 38 H 3.678723 5.670393 5.129835 5.621460 3.142203 39 H 4.691797 7.284384 3.373665 7.428689 4.286338 40 H 5.045815 8.512334 2.162479 9.984709 6.327349 41 H 5.781852 9.438572 2.145062 9.846774 5.547298 42 H 1.081159 6.943688 5.168470 8.197939 3.149533 43 H 7.613173 1.080622 9.823965 2.948922 8.471215 44 H 3.135537 8.483209 6.223118 8.494812 1.081424 45 H 9.016666 2.732671 11.352782 2.165017 9.442286 46 H 7.353230 4.039887 8.862666 2.146716 7.014001 47 H 10.746657 5.072576 13.204204 3.408813 10.791543 48 H 9.416202 5.900275 11.155524 3.409577 8.763963 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809071 6.140965 8.076900 7.520175 8.393513 33 H 5.727340 4.951733 6.827970 6.189580 7.032427 34 H 7.076083 6.504484 8.294670 7.811343 8.625111 35 H 6.233204 4.686442 7.173809 5.873121 7.024606 36 H 7.689876 6.364712 8.749176 7.605095 8.717520 37 H 6.515934 5.551629 7.614016 6.803211 7.744560 38 H 6.946687 5.273879 7.800535 6.349333 7.545199 39 H 8.816281 7.031295 9.703132 8.107490 9.392803 40 H 11.152208 10.244755 12.389582 11.576159 12.589718 41 H 11.226820 9.501250 12.161816 10.581833 11.873460 42 H 9.178236 8.513817 10.292413 9.702708 10.536500 43 H 2.922021 4.322260 4.257989 5.323008 5.301392 44 H 9.616600 8.142271 10.323996 8.960404 10.027109 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349522 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266594 3.059483 4.256100 4.744456 0.000000 36 H 9.996924 2.498634 4.714385 4.530199 1.776285 37 H 9.054068 2.475975 4.852740 4.878191 1.774342 38 H 8.712020 4.034417 2.594931 3.459951 3.484898 39 H 10.541855 4.311107 4.529482 4.582908 3.539237 40 H 13.947524 4.494091 6.149525 4.651345 6.448836 41 H 13.018719 5.798435 6.603174 6.119731 5.557034 42 H 11.806678 4.913063 3.585199 2.548466 6.840998 43 H 6.636061 5.145942 4.666828 5.390126 5.922849 44 H 11.003050 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841629 5.921500 7.089565 6.700833 46 H 4.598290 5.573137 4.474285 6.004380 3.824959 47 H 2.675034 8.954894 7.711481 9.130720 8.194644 48 H 2.675931 8.049135 6.686502 8.339390 6.087650 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359267 4.685718 43 H 6.815904 5.592981 6.665693 8.345517 9.351621 44 H 7.263751 8.337789 3.666704 4.672417 7.145977 45 H 8.002522 6.731855 7.467800 9.319662 11.188637 46 H 5.531360 4.935375 4.372006 6.015882 9.490359 47 H 9.736078 8.529773 8.827689 10.759602 13.291323 48 H 7.849309 7.213660 6.441275 8.084036 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607978 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664037 9.214943 2.259818 10.086337 0.000000 46 H 8.483739 7.969139 4.792886 7.401121 4.297256 47 H 13.212228 11.100688 4.707231 11.247450 2.453508 48 H 10.526885 10.113290 6.344817 8.934408 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890323134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000517 -0.000002594 -0.000001774 2 9 0.000000377 -0.000001889 -0.000000322 3 9 -0.000000214 0.000001224 0.000000270 4 8 -0.000000249 0.000001228 0.000000517 5 7 0.000000068 -0.000000838 0.000002579 6 7 0.000000165 -0.000000197 -0.000001227 7 7 -0.000000136 0.000000330 0.000003155 8 7 0.000000052 -0.000000845 0.000004513 9 7 -0.000000400 0.000001881 -0.000000502 10 6 -0.000000014 0.000000078 0.000000163 11 6 0.000000074 -0.000000305 -0.000001347 12 6 0.000000157 -0.000001081 0.000001153 13 6 -0.000000057 0.000000374 0.000000200 14 6 -0.000000095 0.000000896 -0.000002317 15 6 0.000000181 -0.000000914 -0.000001365 16 6 0.000000044 -0.000000597 -0.000000170 17 6 -0.000000311 0.000001665 0.000000489 18 6 0.000000215 -0.000001015 -0.000001412 19 6 0.000000099 -0.000000349 -0.000000045 20 6 -0.000000399 0.000001966 0.000000516 21 6 0.000000180 -0.000001460 0.000003353 22 6 0.000000504 -0.000002340 -0.000001724 23 6 -0.000000185 0.000000951 0.000000237 24 6 0.000000097 -0.000000411 -0.000001217 25 6 -0.000000211 0.000000295 0.000004407 26 6 0.000000122 -0.000001173 -0.000001479 27 6 -0.000000197 0.000000893 -0.000000679 28 6 0.000000124 -0.000000657 -0.000000997 29 6 -0.000000537 0.000001537 -0.000000761 30 6 -0.000000281 0.000000744 -0.000000793 31 6 0.000000248 0.000001557 -0.000000905 32 1 0.000000249 -0.000001108 -0.000001654 33 1 0.000000194 -0.000001204 0.000001197 34 1 0.000000352 -0.000002034 0.000000851 35 1 -0.000000255 0.000001688 -0.000002016 36 1 -0.000000175 0.000001306 -0.000002292 37 1 -0.000000015 0.000000580 -0.000003355 38 1 -0.000000274 0.000001295 0.000001525 39 1 -0.000000462 0.000002451 0.000000669 40 1 0.000000218 -0.000001147 -0.000000279 41 1 -0.000000564 0.000002985 0.000000729 42 1 0.000000366 -0.000002436 0.000003058 43 1 0.000000618 -0.000003174 -0.000001858 44 1 -0.000000325 0.000001035 0.000005141 45 1 0.000000474 -0.000002191 -0.000001819 46 1 -0.000000228 0.000001519 -0.000000598 47 1 0.000000315 -0.000001132 -0.000001487 48 1 -0.000000422 0.000002612 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000043 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 33 DE= 2.64D-11 DEPred=-2.96D-12 R=-8.90D+00 Trust test=-8.90D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00057 0.00222 0.00273 0.00348 0.00503 Eigenvalues --- 0.00584 0.00976 0.01303 0.01480 0.01491 Eigenvalues --- 0.01793 0.01889 0.01944 0.02050 0.02062 Eigenvalues --- 0.02125 0.02132 0.02155 0.02161 0.02171 Eigenvalues --- 0.02175 0.02188 0.02202 0.02209 0.02230 Eigenvalues --- 0.02239 0.02260 0.02267 0.02287 0.02464 Eigenvalues --- 0.02505 0.02670 0.02905 0.03590 0.03891 Eigenvalues --- 0.04763 0.04934 0.05435 0.05596 0.05681 Eigenvalues --- 0.05738 0.05860 0.06056 0.06668 0.06938 Eigenvalues --- 0.07371 0.08168 0.08490 0.09279 0.12292 Eigenvalues --- 0.14501 0.14670 0.15631 0.15964 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16030 0.16090 0.16135 0.16837 0.17362 Eigenvalues --- 0.17803 0.18796 0.20091 0.21904 0.21956 Eigenvalues --- 0.22593 0.22707 0.23350 0.23657 0.24093 Eigenvalues --- 0.24149 0.24608 0.24750 0.24928 0.25008 Eigenvalues --- 0.25074 0.25657 0.25835 0.26258 0.26862 Eigenvalues --- 0.27322 0.28307 0.29029 0.29505 0.30391 Eigenvalues --- 0.31775 0.32824 0.33274 0.34433 0.34479 Eigenvalues --- 0.34486 0.34547 0.34808 0.34922 0.35278 Eigenvalues --- 0.35398 0.35407 0.35436 0.35481 0.35522 Eigenvalues --- 0.35549 0.35621 0.35677 0.35951 0.35999 Eigenvalues --- 0.36270 0.41301 0.41598 0.42319 0.42370 Eigenvalues --- 0.42883 0.44336 0.44902 0.45475 0.46281 Eigenvalues --- 0.46625 0.46744 0.47351 0.47443 0.47550 Eigenvalues --- 0.47934 0.48722 0.49162 0.49849 0.51871 Eigenvalues --- 0.53079 0.53893 0.55742 0.56598 0.61437 Eigenvalues --- 0.63423 0.65916 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.50673188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57787 0.42213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 -0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.207321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718969 2.571741 2 9 0 -3.568843 -1.114860 1.743987 3 9 0 -7.012120 -1.112373 -1.424070 4 8 0 -0.871095 0.270601 -1.266947 5 7 0 -2.118239 2.042419 0.710870 6 7 0 1.546816 -1.022801 0.238440 7 7 0 -1.809853 2.736454 -0.406754 8 7 0 -3.471546 3.764282 0.718435 9 7 0 8.643697 0.965891 -1.664653 10 6 0 -1.558201 -0.216473 -0.142144 11 6 0 -0.888705 -1.568579 0.262972 12 6 0 -1.428078 0.804231 1.013334 13 6 0 -3.036806 -0.461682 -0.473975 14 6 0 -0.805903 -2.525833 -0.929186 15 6 0 0.475536 -1.388874 0.874225 16 6 0 -3.968699 -0.894935 0.470493 17 6 0 -3.518008 -0.261966 -1.770235 18 6 0 2.648906 -0.973439 1.062967 19 6 0 -5.305007 -1.120564 0.183595 20 6 0 -4.850698 -0.475131 -2.109712 21 6 0 -3.110334 2.667036 1.364978 22 6 0 2.401549 -1.319454 2.369137 23 6 0 -5.723650 -0.901299 -1.120641 24 6 0 3.943668 -0.566211 0.497775 25 6 0 -2.651647 3.756994 -0.358252 26 6 0 5.123774 -0.594203 1.256815 27 6 0 4.009805 -0.135892 -0.835943 28 6 0 6.332516 -0.201144 0.706598 29 6 0 5.213769 0.258881 -1.397559 30 6 0 6.385032 0.229473 -0.627705 31 6 0 7.630004 0.635318 -1.199664 32 1 0 -1.532182 -2.011896 1.029116 33 1 0 -0.368552 1.026912 1.163410 34 1 0 -1.846964 0.412243 1.940023 35 1 0 -0.149327 -2.116098 -1.698024 36 1 0 -1.796413 -2.689604 -1.361296 37 1 0 -0.407170 -3.491261 -0.606817 38 1 0 -1.060914 1.227201 -1.329417 39 1 0 -2.812356 0.062952 -2.526415 40 1 0 -5.990990 -1.455100 0.952557 41 1 0 -5.211084 -0.316746 -3.119857 42 1 0 -3.525284 2.297386 2.292383 43 1 0 3.084630 -1.357243 3.205626 44 1 0 -2.664876 4.518211 -1.126270 45 1 0 5.105351 -0.931738 2.287798 46 1 0 3.098875 -0.115056 -1.423468 47 1 0 7.238923 -0.227687 1.301953 48 1 0 5.253803 0.591442 -2.429443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617029 4.273531 6.296784 0.000000 5 N 5.082223 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128158 4.801186 7 N 5.938629 4.748932 6.550724 2.775181 1.351247 8 N 7.163061 4.986707 6.395917 4.786428 2.190048 9 N 9.353604 12.848910 15.794989 9.548449 11.073450 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095546 6.367923 2.392393 3.840790 12 C 3.678668 2.966418 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095184 6.384348 2.817512 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229350 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256531 9.976977 4.400743 5.651994 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965216 3.828396 6.106280 4.205250 1.342482 22 C 1.712683 6.006517 10.151278 5.143887 5.872011 23 C 7.496052 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634912 11.136475 5.195810 6.602808 25 C 7.080390 5.384758 6.622721 4.018834 2.089812 26 C 4.705028 8.721812 12.439275 6.561685 7.726356 27 C 4.975405 8.065378 11.080715 4.916725 6.685102 28 C 6.079799 9.997397 13.544349 7.483945 8.743503 29 C 6.293330 9.428189 12.302577 6.086277 7.834846 30 C 6.767832 10.320454 13.487714 7.284346 8.796827 31 C 8.192769 11.710780 14.747764 8.509184 10.032861 32 H 2.768924 2.337456 6.070995 3.304351 4.108797 33 H 3.281924 3.894370 7.443695 2.594455 2.073030 34 H 3.417234 2.309836 6.349836 3.355151 2.059583 35 H 4.381172 4.954089 6.941213 2.530436 5.193519 36 H 4.784079 3.906930 5.449330 3.102890 5.175855 37 H 3.818349 4.601058 7.067699 3.847415 5.940174 38 H 5.212761 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857473 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755392 5.459470 42 H 5.871478 3.456308 6.131599 4.880718 2.132128 43 H 2.447495 6.816439 11.110284 6.188825 6.697115 44 H 8.014283 6.386472 7.119740 4.612986 3.131045 45 H 4.436513 8.693153 12.674530 7.056893 7.969477 46 H 4.904954 7.449217 10.160062 3.991728 6.035592 47 H 6.779533 10.853122 14.536371 8.521733 9.646722 48 H 7.116722 9.907979 12.424436 6.242492 8.143334 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952015 2.254707 0.000000 9 N 7.611990 10.676793 12.660538 0.000000 10 C 3.230501 2.975420 4.499766 10.382425 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576101 2.428145 3.608965 10.422975 1.547222 13 C 4.672470 3.426077 4.412438 11.827503 1.535093 14 C 3.026176 5.382612 7.027507 10.100891 2.553142 15 C 1.298411 4.886946 6.492976 8.871848 2.558050 16 C 5.521875 4.314761 4.692221 12.926487 2.578010 17 C 5.501462 3.710444 4.733530 12.223987 2.548253 18 C 1.377274 5.983636 7.747556 6.865744 4.441288 19 C 6.852740 5.238435 5.244936 14.224475 3.868080 20 C 6.836808 4.739313 5.279498 13.578414 3.844316 21 C 6.047564 2.198887 1.323798 12.256827 3.604879 22 C 2.314830 6.472392 7.941185 7.775518 4.816920 23 C 7.397400 5.390797 5.497437 14.498380 4.333290 24 C 2.453697 6.695429 8.589951 5.395712 5.549989 25 C 6.389802 1.323809 1.353345 11.708191 4.126834 26 C 3.743716 7.869937 9.652242 4.833087 6.837292 27 C 2.829704 6.504075 8.578932 4.834630 5.611644 28 C 4.878239 8.727382 10.575650 3.510893 7.936247 29 C 4.214944 7.513410 9.602081 3.512209 6.903739 30 C 5.072153 8.572625 10.557419 2.592131 7.970545 31 C 6.467045 9.703317 11.692473 1.163215 9.288003 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953900 2.732270 4.161703 9.445756 2.160033 34 H 4.058629 3.303134 3.920167 11.106493 2.194103 35 H 2.796800 5.288855 7.173233 9.317567 2.830948 36 H 4.063812 5.509395 6.984553 11.065739 2.767571 37 H 3.259726 6.386860 7.986839 10.144132 3.502147 38 H 3.784302 1.920953 4.054827 9.713916 1.934193 39 H 5.275003 3.556064 4.966228 11.523849 2.708455 40 H 7.583888 6.074435 5.800375 15.062705 4.730981 41 H 7.579306 5.315199 5.866282 13.989916 4.713850 42 H 6.400665 3.228130 2.152204 12.865268 4.014452 43 H 3.358708 7.332367 8.683294 7.747245 5.836506 44 H 7.092503 2.103195 2.149898 11.865609 4.960894 45 H 4.107473 8.278664 9.903468 5.634071 7.128756 46 H 2.448434 5.767185 7.925115 5.654350 4.831194 47 H 5.844942 9.673993 11.445107 3.492675 8.914872 48 H 4.844082 7.654252 9.803457 3.495211 7.231035 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823899 4.489788 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447962 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629880 6.126947 5.435964 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567726 7.048563 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171470 6.703854 8.343156 6.608393 4.731172 27 C 5.220691 5.820157 7.063419 5.376947 4.121371 28 C 7.362928 7.831455 9.447000 7.683553 5.978546 29 C 6.583097 7.086885 8.333319 6.649095 5.506991 30 C 7.545432 8.004252 9.448405 7.706630 6.308485 31 C 8.919914 9.326024 10.747597 9.012800 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126332 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872408 2.130288 3.644008 4.947967 40 H 5.149924 5.091997 3.427693 5.618946 6.467340 41 H 5.629704 5.714105 3.427708 5.393025 7.031344 42 H 5.100563 2.874674 3.937487 6.406011 5.621944 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491054 4.461079 5.036185 7.287879 6.982680 45 H 6.358789 6.879211 8.610637 6.916145 4.862340 46 H 4.567013 5.222681 6.218381 4.615567 3.712669 47 H 8.302759 8.732987 10.430689 8.659023 6.875661 48 H 7.045935 7.519676 8.582955 6.977694 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771543 4.309850 6.820052 4.534112 4.997555 22 C 6.660714 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804681 1.470267 9.270599 9.173230 25 C 4.905292 4.346989 7.245185 5.578933 5.080780 26 C 9.131364 9.162631 2.511249 10.497063 10.527952 27 C 8.120311 7.586618 2.481812 9.422036 8.958018 28 C 10.327251 10.157324 3.780532 11.685496 11.535638 29 C 9.441326 8.755233 3.761825 10.726023 10.116295 30 C 10.472348 9.980836 4.273641 11.795670 11.354930 31 C 11.817825 11.198609 5.702537 13.126730 12.563009 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621676 5.471772 5.749704 34 H 2.893094 4.124677 4.785622 4.170444 5.119590 35 H 4.558652 3.845911 4.093757 5.577868 4.996513 36 H 3.360820 3.004088 5.346319 4.142319 3.846124 37 H 4.537179 4.632408 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702272 4.801583 7.094391 4.392811 5.368614 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898226 7.949041 6.362533 5.538812 45 H 9.254315 9.553981 2.745192 10.622565 10.893553 46 H 7.358390 6.627592 2.668642 8.615042 7.987258 47 H 11.258212 11.187094 4.656342 12.625298 12.564220 48 H 9.781282 8.837846 4.629392 11.011240 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.808001 2.539193 9.807578 0.000000 25 C 2.089958 7.664447 5.631885 7.932279 0.000000 26 C 8.857083 3.028821 11.109150 1.403415 9.055304 27 C 7.962213 3.776221 9.767653 1.402980 7.730310 28 C 9.890770 4.412160 12.213932 2.425587 9.875016 29 C 9.095137 4.958600 11.002265 2.426154 8.670739 30 C 10.003723 5.219998 12.171352 2.803583 9.704513 31 C 11.227649 6.625270 13.442005 4.232498 10.777994 32 H 4.949320 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825266 6.132859 4.645035 3.870572 34 H 2.647805 4.607903 5.110944 6.047220 4.137262 35 H 6.405303 4.866560 5.734299 4.896559 6.523021 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008545 4.632704 5.936066 5.357782 7.591881 38 H 3.678724 5.670396 5.129835 5.621459 3.142203 39 H 4.691799 7.284385 3.373665 7.428689 4.286339 40 H 5.045818 8.512332 2.162479 9.984708 6.327350 41 H 5.781855 9.438572 2.145062 9.846775 5.547300 42 H 1.081159 6.943686 5.168474 8.197930 3.149533 43 H 7.613172 1.080622 9.823964 2.948921 8.471217 44 H 3.135537 8.483210 6.223120 8.494806 1.081424 45 H 9.016666 2.732671 11.352782 2.165017 9.442288 46 H 7.353213 4.039887 8.862665 2.146716 7.013983 47 H 10.746651 5.072576 13.204204 3.408813 10.791540 48 H 9.416183 5.900275 11.155524 3.409577 8.763942 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809071 6.140966 8.076900 7.520175 8.393514 33 H 5.727336 4.951720 6.827965 6.189567 7.032417 34 H 7.076079 6.504474 8.294665 7.811333 8.625102 35 H 6.233204 4.686447 7.173809 5.873126 7.024609 36 H 7.689876 6.364716 8.749177 7.605099 8.717523 37 H 6.515935 5.551637 7.614019 6.803219 7.744566 38 H 6.946688 5.273873 7.800534 6.349326 7.545196 39 H 8.816282 7.031295 9.703133 8.107489 9.392804 40 H 11.152206 10.244752 12.389580 11.576157 12.589716 41 H 11.226822 9.501251 12.161818 10.581834 11.873461 42 H 9.178229 8.513803 10.292404 9.702692 10.536486 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616598 8.142257 10.323991 8.960388 10.027098 45 H 1.084986 3.404607 2.130702 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349512 3.256750 0.000000 34 H 9.986005 2.608695 1.779508 0.000000 35 H 8.266598 3.059483 4.256098 4.744456 0.000000 36 H 9.996927 2.498634 4.714384 4.530200 1.776285 37 H 9.054075 2.475975 4.852740 4.878191 1.774342 38 H 8.712015 4.034417 2.594931 3.459951 3.484897 39 H 10.541856 4.311106 4.529482 4.582908 3.539239 40 H 13.947522 4.494091 6.149525 4.651345 6.448839 41 H 13.018721 5.798433 6.603175 6.119732 5.557037 42 H 11.806663 4.913065 3.585198 2.548467 6.840999 43 H 6.636061 5.145942 4.666830 5.390125 5.922847 44 H 11.003036 6.969289 4.764967 5.189423 7.118213 45 H 4.581694 6.841628 5.921501 7.089564 6.700831 46 H 4.598290 5.573138 4.474268 6.004368 3.824967 47 H 2.675034 8.954894 7.711477 9.130716 8.194644 48 H 2.675932 8.049136 6.686486 8.339378 6.087657 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946958 6.144644 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419379 7.185850 4.509528 5.359270 4.685722 43 H 6.815903 5.592980 6.665696 8.345519 9.351619 44 H 7.263750 8.337789 3.666703 4.672419 7.145978 45 H 8.002520 6.731853 7.467804 9.319664 11.188636 46 H 5.531366 4.935386 4.371996 6.015882 9.490357 47 H 9.736078 8.529774 8.827690 10.759604 13.291321 48 H 7.849315 7.213670 6.441265 8.084035 11.919380 41 42 43 44 45 41 H 0.000000 42 H 6.242431 0.000000 43 H 10.483951 7.607976 0.000000 44 H 5.816733 4.166479 9.292099 0.000000 45 H 11.664038 9.214941 2.259819 10.086339 0.000000 46 H 8.483739 7.969122 4.792885 7.401103 4.297256 47 H 13.212229 11.100680 4.707231 11.247447 2.453508 48 H 10.526886 10.113271 6.344816 8.934386 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891120930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1277 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3538 234. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000515 -0.000002589 -0.000001804 2 9 0.000000341 -0.000001867 -0.000000451 3 9 -0.000000264 0.000001216 0.000000255 4 8 -0.000000209 0.000001229 0.000000523 5 7 0.000000012 -0.000000732 0.000002539 6 7 -0.000000024 -0.000000237 -0.000001206 7 7 -0.000000117 0.000000350 0.000003152 8 7 0.000000023 -0.000000893 0.000004571 9 7 -0.000000344 0.000001894 -0.000000533 10 6 -0.000000021 0.000000077 0.000000159 11 6 0.000000120 -0.000000318 -0.000001316 12 6 0.000000185 -0.000001101 0.000001149 13 6 -0.000000097 0.000000374 0.000000160 14 6 -0.000000105 0.000000888 -0.000002322 15 6 0.000000259 -0.000000866 -0.000001427 16 6 0.000000190 -0.000000625 0.000000063 17 6 -0.000000329 0.000001678 0.000000450 18 6 0.000000187 -0.000001031 -0.000001407 19 6 0.000000037 -0.000000361 -0.000000058 20 6 -0.000000360 0.000001979 0.000000496 21 6 0.000000170 -0.000001479 0.000003369 22 6 0.000000467 -0.000002356 -0.000001626 23 6 -0.000000167 0.000000959 0.000000213 24 6 0.000000164 -0.000000414 -0.000001184 25 6 -0.000000134 0.000000229 0.000004377 26 6 0.000000337 -0.000001118 -0.000001469 27 6 -0.000000116 0.000000957 -0.000000858 28 6 0.000000116 -0.000000505 -0.000001444 29 6 -0.000000077 0.000001536 -0.000000532 30 6 -0.000000069 0.000000805 -0.000000891 31 6 -0.000000469 0.000001328 -0.000000570 32 1 0.000000244 -0.000001102 -0.000001653 33 1 0.000000196 -0.000001207 0.000001197 34 1 0.000000335 -0.000002038 0.000000849 35 1 -0.000000258 0.000001687 -0.000002015 36 1 -0.000000178 0.000001302 -0.000002295 37 1 -0.000000017 0.000000584 -0.000003363 38 1 -0.000000282 0.000001308 0.000001528 39 1 -0.000000476 0.000002450 0.000000683 40 1 0.000000217 -0.000001155 -0.000000260 41 1 -0.000000568 0.000002983 0.000000740 42 1 0.000000360 -0.000002425 0.000003051 43 1 0.000000646 -0.000003172 -0.000001841 44 1 -0.000000335 0.000001048 0.000005142 45 1 0.000000443 -0.000002189 -0.000001786 46 1 -0.000000283 0.000001494 -0.000000611 47 1 0.000000217 -0.000001135 -0.000001484 48 1 -0.000000481 0.000002558 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001399 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 0.000000030 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 34 DE= -6.64D-11 DEPred=-2.21D-12 R= 3.01D+01 Trust test= 3.01D+01 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00056 0.00194 0.00265 0.00345 0.00510 Eigenvalues --- 0.00591 0.00978 0.01299 0.01475 0.01494 Eigenvalues --- 0.01793 0.01899 0.01951 0.02051 0.02062 Eigenvalues --- 0.02125 0.02131 0.02159 0.02160 0.02171 Eigenvalues --- 0.02175 0.02189 0.02202 0.02210 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02287 0.02463 Eigenvalues --- 0.02505 0.02670 0.02907 0.03574 0.03905 Eigenvalues --- 0.04803 0.04936 0.05434 0.05599 0.05682 Eigenvalues --- 0.05738 0.05863 0.06064 0.06662 0.06952 Eigenvalues --- 0.07375 0.08211 0.08496 0.09280 0.12382 Eigenvalues --- 0.14666 0.14825 0.15624 0.15962 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16031 0.16087 0.16138 0.16851 0.17382 Eigenvalues --- 0.17803 0.18816 0.20083 0.21943 0.22040 Eigenvalues --- 0.22702 0.22730 0.23348 0.23732 0.24102 Eigenvalues --- 0.24152 0.24609 0.24752 0.24926 0.25009 Eigenvalues --- 0.25081 0.25657 0.25841 0.26334 0.26872 Eigenvalues --- 0.27356 0.28300 0.29122 0.29512 0.30571 Eigenvalues --- 0.31670 0.32768 0.33045 0.34434 0.34479 Eigenvalues --- 0.34488 0.34545 0.34801 0.34956 0.35284 Eigenvalues --- 0.35397 0.35417 0.35440 0.35481 0.35525 Eigenvalues --- 0.35554 0.35623 0.35693 0.35962 0.36018 Eigenvalues --- 0.36201 0.41193 0.41592 0.42339 0.42452 Eigenvalues --- 0.42887 0.44420 0.44882 0.45483 0.46262 Eigenvalues --- 0.46625 0.46737 0.47351 0.47440 0.47568 Eigenvalues --- 0.47952 0.48726 0.49137 0.49814 0.51903 Eigenvalues --- 0.53110 0.53919 0.55757 0.56612 0.61335 Eigenvalues --- 0.63466 0.65629 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.20260636D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60267 0.39733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 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-0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 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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=-1.113251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718961 2.571743 2 9 0 -3.568843 -1.114864 1.743985 3 9 0 -7.012117 -1.112377 -1.424076 4 8 0 -0.871094 0.270606 -1.266944 5 7 0 -2.118244 2.042419 0.710873 6 7 0 1.546817 -1.022799 0.238440 7 7 0 -1.809856 2.736456 -0.406748 8 7 0 -3.471555 3.764279 0.718438 9 7 0 8.643701 0.965879 -1.664658 10 6 0 -1.558201 -0.216471 -0.142143 11 6 0 -0.888704 -1.568576 0.262973 12 6 0 -1.428081 0.804231 1.013337 13 6 0 -3.036805 -0.461681 -0.473976 14 6 0 -0.805901 -2.525830 -0.929186 15 6 0 0.475537 -1.388870 0.874225 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518007 -0.261963 -1.770235 18 6 0 2.648907 -0.973435 1.062967 19 6 0 -5.305007 -1.120568 0.183591 20 6 0 -4.850696 -0.475130 -2.109715 21 6 0 -3.110342 2.667033 1.364980 22 6 0 2.401549 -1.319446 2.369138 23 6 0 -5.723648 -0.901301 -1.120645 24 6 0 3.943670 -0.566210 0.497774 25 6 0 -2.651653 3.756994 -0.358247 26 6 0 5.123775 -0.594201 1.256815 27 6 0 4.009808 -0.135897 -0.835945 28 6 0 6.332517 -0.201145 0.706597 29 6 0 5.213772 0.258873 -1.397562 30 6 0 6.385035 0.229467 -0.627708 31 6 0 7.630007 0.635308 -1.199668 32 1 0 -1.532181 -2.011894 1.029116 33 1 0 -0.368555 1.026914 1.163415 34 1 0 -1.846968 0.412242 1.940025 35 1 0 -0.149326 -2.116093 -1.698024 36 1 0 -1.796411 -2.689601 -1.361295 37 1 0 -0.407166 -3.491257 -0.606818 38 1 0 -1.060915 1.227205 -1.329413 39 1 0 -2.812354 0.062956 -2.526414 40 1 0 -5.990989 -1.455106 0.952552 41 1 0 -5.211081 -0.316744 -3.119859 42 1 0 -3.525293 2.297381 2.292384 43 1 0 3.084630 -1.357234 3.205628 44 1 0 -2.664883 4.518213 -1.126263 45 1 0 5.105352 -0.931731 2.287799 46 1 0 3.098878 -0.115063 -1.423471 47 1 0 7.238924 -0.227686 1.301952 48 1 0 5.253807 0.591430 -2.429448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082218 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128158 4.801190 7 N 5.938625 4.748932 6.550725 2.775181 1.351247 8 N 7.163057 4.986707 6.395914 4.786428 2.190048 9 N 9.353604 12.848914 15.794989 9.548451 11.073461 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746467 3.664071 18 C 2.538467 6.256533 9.976977 4.400742 5.651997 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965212 3.828395 6.106278 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143885 5.872010 23 C 7.496052 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136475 5.195810 6.602814 25 C 7.080386 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721814 12.439275 6.561685 7.726361 27 C 4.975406 8.065381 11.080715 4.916727 6.685112 28 C 6.079799 9.997400 13.544349 7.483945 8.743510 29 C 6.293330 9.428192 12.302577 6.086279 7.834858 30 C 6.767832 10.320457 13.487714 7.284348 8.796837 31 C 8.192769 11.710783 14.747765 8.509186 10.032872 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594455 2.073030 34 H 3.417231 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954087 6.941210 2.530437 5.193520 36 H 4.784081 3.906927 5.449328 3.102892 5.175855 37 H 3.818352 4.601056 7.067698 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936275 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871475 3.456306 6.131596 4.880718 2.132128 43 H 2.447495 6.816440 11.110284 6.188822 6.697114 44 H 8.014279 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693155 12.674530 7.056892 7.969479 46 H 4.904954 7.449221 10.160062 3.991731 6.035604 47 H 6.779533 10.853125 14.536372 8.521732 9.646727 48 H 7.116722 9.907983 12.424437 6.242496 8.143348 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611990 10.676804 12.660554 0.000000 10 C 3.230503 2.975420 4.499765 10.382428 0.000000 11 C 2.496044 4.453128 5.942887 10.050173 1.562221 12 C 3.576105 2.428145 3.608965 10.422984 1.547222 13 C 4.672471 3.426077 4.412437 11.827505 1.535093 14 C 3.026175 5.382613 7.027506 10.100888 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521875 4.314762 4.692220 12.926489 2.578010 17 C 5.501462 3.710444 4.733527 12.223988 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441288 19 C 6.852740 5.238436 5.244934 14.224476 3.868080 20 C 6.836808 4.739313 5.279495 13.578414 3.844316 21 C 6.047568 2.198887 1.323798 12.256841 3.604879 22 C 2.314830 6.472390 7.941185 7.775518 4.816919 23 C 7.397401 5.390797 5.497434 14.498380 4.333290 24 C 2.453697 6.695434 8.589958 5.395712 5.549991 25 C 6.389805 1.323809 1.353345 11.708205 4.126834 26 C 3.743716 7.869941 9.652248 4.833087 6.837293 27 C 2.829704 6.504085 8.578943 4.834629 5.611647 28 C 4.878239 8.727387 10.575659 3.510892 7.936248 29 C 4.214944 7.513421 9.602096 3.512208 6.903742 30 C 5.072153 8.572634 10.557432 2.592131 7.970548 31 C 6.467045 9.703327 11.692487 1.163215 9.288006 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732270 4.161704 9.445766 2.160033 34 H 4.058633 3.303134 3.920167 11.106502 2.194103 35 H 2.796799 5.288855 7.173233 9.317563 2.830947 36 H 4.063811 5.509396 6.984552 11.065736 2.767572 37 H 3.259724 6.386860 7.986838 10.144126 3.502147 38 H 3.784303 1.920953 4.054827 9.713920 1.934193 39 H 5.275003 3.556064 4.966226 11.523849 2.708455 40 H 7.583889 6.074435 5.800374 15.062706 4.730981 41 H 7.579306 5.315198 5.866279 13.989915 4.713850 42 H 6.400670 3.228130 2.152204 12.865283 4.014451 43 H 3.358708 7.332364 8.683292 7.747245 5.836505 44 H 7.092506 2.103195 2.149898 11.865623 4.960894 45 H 4.107473 8.278665 9.903471 5.634071 7.128756 46 H 2.448434 5.767197 7.925128 5.654349 4.831198 47 H 5.844942 9.673998 11.445114 3.492675 8.914873 48 H 4.844082 7.654266 9.803473 3.495211 7.231039 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584133 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567731 7.048564 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171470 6.703858 8.343157 6.608393 4.731172 27 C 5.220691 5.820165 7.063421 5.376944 4.121371 28 C 7.362928 7.831460 9.447001 7.683552 5.978546 29 C 6.583097 7.086894 8.333321 6.649091 5.506991 30 C 7.545432 8.004259 9.448407 7.706628 6.308485 31 C 8.919913 9.326033 10.747599 9.012796 7.719117 32 H 1.094335 2.818093 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149923 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358790 6.879213 8.610637 6.916145 4.862340 46 H 4.567013 5.222691 6.218384 4.615563 3.712669 47 H 8.302759 8.732992 10.430690 8.659022 6.875660 48 H 7.045934 7.519686 8.582957 6.977690 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820056 4.534110 4.997552 22 C 6.660715 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804681 1.470268 9.270601 9.173230 25 C 4.905291 4.346988 7.245188 5.578932 5.080778 26 C 9.131365 9.162631 2.511249 10.497064 10.527952 27 C 8.120313 7.586619 2.481812 9.422038 8.958018 28 C 10.327253 10.157324 3.780532 11.685497 11.535638 29 C 9.441328 8.755234 3.761825 10.726025 10.116296 30 C 10.472350 9.980837 4.273641 11.795671 11.354930 31 C 11.817828 11.198609 5.702537 13.126731 12.563009 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577866 4.996511 36 H 3.360817 3.004089 5.346318 4.142316 3.846124 37 H 4.537178 4.632408 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702270 4.801580 7.094395 4.392808 5.368611 43 H 7.579191 8.339883 2.219944 8.920466 9.591682 44 H 5.792388 4.898225 7.949043 6.362533 5.538812 45 H 9.254316 9.553981 2.745192 10.622566 10.893553 46 H 7.358392 6.627593 2.668643 8.615043 7.987259 47 H 11.258213 11.187094 4.656342 12.625299 12.564220 48 H 9.781285 8.837848 4.629392 11.011242 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073531 8.852811 0.000000 24 C 7.808008 2.539193 9.807579 0.000000 25 C 2.089958 7.664446 5.631884 7.932285 0.000000 26 C 8.857089 3.028821 11.109150 1.403415 9.055308 27 C 7.962224 3.776221 9.767654 1.402980 7.730321 28 C 9.890778 4.412160 12.213933 2.425587 9.875023 29 C 9.095150 4.958601 11.002266 2.426154 8.670752 30 C 10.003735 5.219998 12.171353 2.803583 9.704524 31 C 11.227662 6.625270 13.442005 4.232498 10.778007 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825265 6.132859 4.645041 3.870572 34 H 2.647805 4.607904 5.110944 6.047225 4.137262 35 H 6.405303 4.866561 5.734296 4.896558 6.523021 36 H 6.152441 5.780685 4.321935 6.396363 6.579980 37 H 7.008544 4.632705 5.936065 5.357779 7.591881 38 H 3.678724 5.670394 5.129835 5.621460 3.142204 39 H 4.691798 7.284384 3.373665 7.428689 4.286338 40 H 5.045816 8.512333 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846775 5.547299 42 H 1.081159 6.943687 5.168471 8.197938 3.149533 43 H 7.613172 1.080622 9.823964 2.948922 8.471214 44 H 3.135537 8.483209 6.223119 8.494812 1.081424 45 H 9.016669 2.732671 11.352782 2.165017 9.442289 46 H 7.353226 4.039887 8.862666 2.146716 7.013996 47 H 10.746659 5.072576 13.204205 3.408813 10.791546 48 H 9.416198 5.900275 11.155525 3.409577 8.763958 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809071 6.140966 8.076900 7.520175 8.393513 33 H 5.727341 4.951731 6.827971 6.189578 7.032427 34 H 7.076083 6.504482 8.294671 7.811342 8.625110 35 H 6.233203 4.686443 7.173808 5.873122 7.024607 36 H 7.689875 6.364713 8.749175 7.605096 8.717521 37 H 6.515933 5.551631 7.614016 6.803213 7.744561 38 H 6.946688 5.273878 7.800536 6.349331 7.545199 39 H 8.816282 7.031296 9.703133 8.107490 9.392804 40 H 11.152207 10.244754 12.389582 11.576159 12.589717 41 H 11.226821 9.501251 12.161817 10.581834 11.873461 42 H 9.178237 8.513814 10.292413 9.702705 10.536498 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616602 8.142268 10.323998 8.960401 10.027109 45 H 1.084986 3.404607 2.130702 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349521 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266595 3.059483 4.256100 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776285 37 H 9.054069 2.475975 4.852740 4.878190 1.774342 38 H 8.712020 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311107 4.529482 4.582908 3.539238 40 H 13.947524 4.494091 6.149525 4.651345 6.448836 41 H 13.018720 5.798434 6.603174 6.119731 5.557035 42 H 11.806677 4.913064 3.585199 2.548467 6.840999 43 H 6.636061 5.145942 4.666828 5.390125 5.922849 44 H 11.003049 6.969288 4.764967 5.189422 7.118213 45 H 4.581694 6.841628 5.921502 7.089567 6.700831 46 H 4.598290 5.573137 4.474280 6.004377 3.824962 47 H 2.675034 8.954894 7.711482 9.130722 8.194643 48 H 2.675932 8.049136 6.686499 8.339388 6.087652 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509528 5.359268 4.685719 43 H 6.815904 5.592981 6.665693 8.345518 9.351620 44 H 7.263751 8.337789 3.666704 4.672418 7.145978 45 H 8.002520 6.731853 7.467802 9.319663 11.188637 46 H 5.531363 4.935379 4.372003 6.015882 9.490358 47 H 9.736077 8.529772 8.827691 10.759603 13.291323 48 H 7.849311 7.213663 6.441273 8.084036 11.919382 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607976 0.000000 44 H 5.816732 4.166479 9.292096 0.000000 45 H 11.664038 9.214945 2.259819 10.086340 0.000000 46 H 8.483739 7.969134 4.792885 7.401116 4.297256 47 H 13.212229 11.100689 4.707231 11.247453 2.453508 48 H 10.526886 10.113286 6.344816 8.934403 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890298726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3269 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 2 cycles NFock= 2 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 0.000000520 -0.000002605 -0.000001818 2 9 0.000000330 -0.000001868 -0.000000453 3 9 -0.000000236 0.000001221 0.000000270 4 8 -0.000000260 0.000001224 0.000000514 5 7 0.000000028 -0.000000791 0.000002602 6 7 -0.000000006 -0.000000240 -0.000001249 7 7 -0.000000140 0.000000350 0.000003149 8 7 0.000000028 -0.000000878 0.000004601 9 7 -0.000000339 0.000001899 -0.000000529 10 6 -0.000000006 0.000000070 0.000000181 11 6 0.000000107 -0.000000319 -0.000001310 12 6 0.000000169 -0.000001099 0.000001188 13 6 -0.000000079 0.000000390 0.000000122 14 6 -0.000000091 0.000000896 -0.000002316 15 6 0.000000246 -0.000000875 -0.000001397 16 6 0.000000172 -0.000000630 0.000000070 17 6 -0.000000317 0.000001666 0.000000469 18 6 0.000000163 -0.000001018 -0.000001417 19 6 0.000000067 -0.000000359 -0.000000032 20 6 -0.000000343 0.000001982 0.000000503 21 6 0.000000178 -0.000001475 0.000003352 22 6 0.000000471 -0.000002370 -0.000001610 23 6 -0.000000214 0.000000959 0.000000182 24 6 0.000000163 -0.000000416 -0.000001177 25 6 -0.000000150 0.000000270 0.000004327 26 6 0.000000350 -0.000001138 -0.000001434 27 6 -0.000000140 0.000000962 -0.000000885 28 6 0.000000137 -0.000000514 -0.000001422 29 6 -0.000000098 0.000001546 -0.000000556 30 6 -0.000000083 0.000000803 -0.000000867 31 6 -0.000000412 0.000001345 -0.000000607 32 1 0.000000244 -0.000001096 -0.000001667 33 1 0.000000184 -0.000001201 0.000001190 34 1 0.000000355 -0.000002029 0.000000834 35 1 -0.000000257 0.000001687 -0.000002017 36 1 -0.000000176 0.000001304 -0.000002293 37 1 -0.000000017 0.000000584 -0.000003360 38 1 -0.000000277 0.000001296 0.000001526 39 1 -0.000000471 0.000002447 0.000000679 40 1 0.000000205 -0.000001151 -0.000000267 41 1 -0.000000571 0.000002981 0.000000735 42 1 0.000000379 -0.000002425 0.000003034 43 1 0.000000650 -0.000003174 -0.000001838 44 1 -0.000000334 0.000001051 0.000005134 45 1 0.000000433 -0.000002192 -0.000001794 46 1 -0.000000288 0.000001495 -0.000000600 47 1 0.000000216 -0.000001137 -0.000001484 48 1 -0.000000487 0.000002568 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005134 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000024 Search for a local minimum. Step number 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 35 DE= 4.73D-11 DEPred=-1.11D-12 R=-4.25D+01 Trust test=-4.25D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00225 0.00266 0.00348 0.00493 Eigenvalues --- 0.00578 0.00977 0.01300 0.01474 0.01493 Eigenvalues --- 0.01793 0.01889 0.01945 0.02050 0.02062 Eigenvalues --- 0.02125 0.02131 0.02156 0.02161 0.02171 Eigenvalues --- 0.02175 0.02188 0.02202 0.02209 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02287 0.02464 Eigenvalues --- 0.02505 0.02674 0.02907 0.03571 0.03892 Eigenvalues --- 0.04781 0.04935 0.05434 0.05597 0.05682 Eigenvalues --- 0.05732 0.05859 0.06062 0.06663 0.06945 Eigenvalues --- 0.07373 0.08177 0.08495 0.09281 0.12286 Eigenvalues --- 0.14551 0.14665 0.15639 0.15964 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16030 0.16089 0.16133 0.16850 0.17377 Eigenvalues --- 0.17783 0.18822 0.20059 0.21931 0.22006 Eigenvalues --- 0.22651 0.22707 0.23358 0.23673 0.24102 Eigenvalues --- 0.24166 0.24610 0.24755 0.24929 0.25009 Eigenvalues --- 0.25078 0.25663 0.25834 0.26269 0.26884 Eigenvalues --- 0.27359 0.28312 0.29113 0.29514 0.30557 Eigenvalues --- 0.31749 0.32817 0.33159 0.34433 0.34478 Eigenvalues --- 0.34488 0.34545 0.34806 0.34931 0.35272 Eigenvalues --- 0.35397 0.35414 0.35439 0.35477 0.35524 Eigenvalues --- 0.35550 0.35622 0.35708 0.35956 0.36018 Eigenvalues --- 0.36229 0.41266 0.41618 0.42324 0.42394 Eigenvalues --- 0.42896 0.44361 0.44875 0.45483 0.46261 Eigenvalues --- 0.46592 0.46733 0.47338 0.47450 0.47556 Eigenvalues --- 0.47926 0.48744 0.49122 0.49832 0.51882 Eigenvalues --- 0.53093 0.53926 0.55741 0.56597 0.61320 Eigenvalues --- 0.63470 0.65840 1.26238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.37977005D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.90343179D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 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0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13082 -0.00000 0.00000 -0.00000 -0.00000 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00209 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13287 0.00000 0.00000 0.00000 0.00000 3.13287 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.000941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718981 2.571737 2 9 0 -3.568840 -1.114859 1.743988 3 9 0 -7.012123 -1.112367 -1.424064 4 8 0 -0.871096 0.270598 -1.266951 5 7 0 -2.118234 2.042417 0.710868 6 7 0 1.546814 -1.022803 0.238438 7 7 0 -1.809850 2.736451 -0.406756 8 7 0 -3.471537 3.764284 0.718438 9 7 0 8.643694 0.965903 -1.664647 10 6 0 -1.558201 -0.216475 -0.142147 11 6 0 -0.888706 -1.568582 0.262968 12 6 0 -1.428074 0.804228 1.013331 13 6 0 -3.036806 -0.461682 -0.473976 14 6 0 -0.805905 -2.525835 -0.929191 15 6 0 0.475535 -1.388879 0.874222 16 6 0 -3.968699 -0.894933 0.470494 17 6 0 -3.518010 -0.261966 -1.770234 18 6 0 2.648904 -0.973443 1.062965 19 6 0 -5.305008 -1.120560 0.183599 20 6 0 -4.850701 -0.475129 -2.109710 21 6 0 -3.110325 2.667037 1.364980 22 6 0 2.401548 -1.319464 2.369134 23 6 0 -5.723652 -0.901294 -1.120636 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651641 3.756993 -0.358252 26 6 0 5.123770 -0.594190 1.256820 27 6 0 4.009806 -0.135902 -0.835946 28 6 0 6.332511 -0.201128 0.706604 29 6 0 5.213770 0.258874 -1.397560 30 6 0 6.385030 0.229479 -0.627702 31 6 0 7.630001 0.635327 -1.199659 32 1 0 -1.532184 -2.011899 1.029112 33 1 0 -0.368547 1.026908 1.163406 34 1 0 -1.846959 0.412241 1.940021 35 1 0 -0.149328 -2.116101 -1.698028 36 1 0 -1.796415 -2.689604 -1.361301 37 1 0 -0.407174 -3.491264 -0.606822 38 1 0 -1.060914 1.227198 -1.329420 39 1 0 -2.812359 0.062950 -2.526415 40 1 0 -5.990990 -1.455094 0.952562 41 1 0 -5.211088 -0.316744 -3.119854 42 1 0 -3.525273 2.297389 2.292386 43 1 0 3.084629 -1.357258 3.205623 44 1 0 -2.664872 4.518211 -1.126270 45 1 0 5.105346 -0.931715 2.287806 46 1 0 3.098878 -0.115076 -1.423474 47 1 0 7.238916 -0.227661 1.301963 48 1 0 5.253805 0.591427 -2.429447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617032 4.273531 6.296784 0.000000 5 N 5.082226 3.624912 6.201673 2.933678 0.000000 6 N 2.562475 5.333393 8.719366 3.128158 4.801181 7 N 5.938634 4.748930 6.550722 2.775181 1.351247 8 N 7.163064 4.986707 6.395919 4.786429 2.190048 9 N 9.353603 12.848905 15.794990 9.548447 11.073439 10 C 3.865680 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678671 2.966417 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914541 4.095186 6.384351 2.817511 5.028015 15 C 1.750721 4.145908 7.837321 3.025211 4.304430 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256528 9.976976 4.400744 5.651990 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965218 3.828397 6.106282 4.205251 1.342482 22 C 1.712683 6.006513 10.151277 5.143890 5.872011 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634908 11.136475 5.195810 6.602802 25 C 7.080394 5.384757 6.622720 4.018835 2.089812 26 C 4.705028 8.721806 12.439274 6.561683 7.726343 27 C 4.975406 8.065377 11.080717 4.916728 6.685102 28 C 6.079799 9.997391 13.544348 7.483942 8.743489 29 C 6.293330 9.428187 12.302579 6.086278 7.834844 30 C 6.767832 10.320450 13.487715 7.284345 8.796818 31 C 8.192769 11.710775 14.747765 8.509183 10.032851 32 H 2.768924 2.337456 6.070993 3.304351 4.108797 33 H 3.281929 3.894370 7.443695 2.594455 2.073030 34 H 3.417235 2.309835 6.349836 3.355151 2.059583 35 H 4.381170 4.954091 6.941217 2.530436 5.193519 36 H 4.784078 3.906934 5.449333 3.102887 5.175855 37 H 3.818346 4.601059 7.067701 3.847415 5.940174 38 H 5.212765 4.606599 6.395264 0.977250 2.438295 39 H 6.468851 4.493978 4.498285 2.323332 3.857474 40 H 6.936272 2.570783 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755392 5.459471 42 H 5.871479 3.456309 6.131603 4.880719 2.132128 43 H 2.447495 6.816435 11.110282 6.188828 6.697117 44 H 8.014288 6.386470 7.119738 4.612986 3.131045 45 H 4.436513 8.693146 12.674528 7.056891 7.969460 46 H 4.904954 7.449218 10.160066 3.991733 6.035599 47 H 6.779533 10.853115 14.536370 8.521729 9.646704 48 H 7.116723 9.907979 12.424440 6.242494 8.143335 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952010 2.254707 0.000000 9 N 7.611990 10.676784 12.660524 0.000000 10 C 3.230500 2.975419 4.499767 10.382422 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576096 2.428145 3.608965 10.422966 1.547222 13 C 4.672469 3.426076 4.412440 11.827501 1.535093 14 C 3.026178 5.382611 7.027508 10.100894 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521873 4.314760 4.692222 12.926484 2.578010 17 C 5.501463 3.710443 4.733532 12.223987 2.548253 18 C 1.377274 5.983635 7.747551 6.865744 4.441287 19 C 6.852739 5.238433 5.244937 14.224473 3.868080 20 C 6.836808 4.739311 5.279501 13.578415 3.844316 21 C 6.047559 2.198887 1.323798 12.256813 3.604881 22 C 2.314830 6.472394 7.941184 7.775518 4.816920 23 C 7.397401 5.390795 5.497439 14.498380 4.333290 24 C 2.453698 6.695424 8.589943 5.395712 5.549988 25 C 6.389798 1.323809 1.353345 11.708179 4.126835 26 C 3.743717 7.869926 9.652225 4.833087 6.837288 27 C 2.829704 6.504077 8.578931 4.834629 5.611644 28 C 4.878240 8.727370 10.575632 3.510892 7.936243 29 C 4.214943 7.513409 9.602078 3.512208 6.903739 30 C 5.072153 8.572618 10.557407 2.592130 7.970543 31 C 6.467045 9.703308 11.692459 1.163215 9.288000 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953894 2.732270 4.161703 9.445745 2.160033 34 H 4.058624 3.303134 3.920167 11.106483 2.194103 35 H 2.796802 5.288854 7.173235 9.317569 2.830948 36 H 4.063813 5.509393 6.984555 11.065741 2.767571 37 H 3.259730 6.386859 7.986840 10.144138 3.502147 38 H 3.784301 1.920953 4.054828 9.713911 1.934193 39 H 5.275004 3.556063 4.966232 11.523850 2.708455 40 H 7.583887 6.074433 5.800376 15.062702 4.730982 41 H 7.579307 5.315197 5.866285 13.989918 4.713850 42 H 6.400660 3.228130 2.152204 12.865253 4.014453 43 H 3.358708 7.332371 8.683294 7.747246 5.836507 44 H 7.092500 2.103195 2.149898 11.865598 4.960894 45 H 4.107475 8.278650 9.903446 5.634070 7.128751 46 H 2.448433 5.767195 7.925123 5.654349 4.831197 47 H 5.844943 9.673978 11.445083 3.492674 8.914867 48 H 4.844082 7.654255 9.803458 3.495211 7.231035 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823901 4.489787 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447958 5.911970 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843039 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629882 6.126948 5.435963 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182665 6.530476 24 C 4.940821 5.567720 7.048562 5.332428 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146400 26 C 6.171471 6.703844 8.343154 6.608399 4.731173 27 C 5.220690 5.820156 7.063420 5.376946 4.121371 28 C 7.362929 7.831444 9.446998 7.683559 5.978546 29 C 6.583097 7.086882 8.333319 6.649095 5.506991 30 C 7.545433 8.004244 9.448403 7.706633 6.308485 31 C 8.919914 9.326016 10.747595 9.012802 7.719117 32 H 1.094335 2.818095 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442557 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782918 3.749743 39 H 3.760718 3.872408 2.130288 3.644008 4.947968 40 H 5.149924 5.091997 3.427693 5.618949 6.467339 41 H 5.629704 5.714105 3.427708 5.393026 7.031344 42 H 5.100564 2.874674 3.937490 6.406014 5.621942 43 H 4.948865 5.462843 7.198157 5.796422 3.499115 44 H 6.491055 4.461079 5.036184 7.287879 6.982681 45 H 6.358791 6.879198 8.610633 6.916153 4.862342 46 H 4.567012 5.222685 6.218384 4.615562 3.712669 47 H 8.302760 8.732974 10.430685 8.659030 6.875661 48 H 7.045934 7.519675 8.582957 6.977692 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823786 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771544 4.309853 6.820046 4.534114 4.997558 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804682 1.470268 9.270598 9.173231 25 C 4.905291 4.346990 7.245182 5.578932 5.080780 26 C 9.131360 9.162630 2.511249 10.497060 10.527951 27 C 8.120311 7.586621 2.481812 9.422037 8.958021 28 C 10.327247 10.157323 3.780532 11.685493 11.535637 29 C 9.441325 8.755235 3.761825 10.726024 10.116298 30 C 10.472346 9.980837 4.273642 11.795668 11.354931 31 C 11.817822 11.198609 5.702537 13.126728 12.563010 32 H 2.737932 3.852546 4.308252 3.967818 4.819379 33 H 4.139407 4.492945 3.621671 5.471771 5.749704 34 H 2.893094 4.124677 4.785617 4.170443 5.119590 35 H 4.558654 3.845914 4.093758 5.577872 4.996517 36 H 3.360823 3.004088 5.346320 4.142323 3.846125 37 H 4.537180 4.632408 4.297351 5.498526 5.576798 38 H 4.024717 2.906759 4.932452 5.080701 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702275 4.801587 7.094384 4.392814 5.368618 43 H 7.579189 8.339884 2.219944 8.920463 9.591682 44 H 5.792387 4.898226 7.949039 6.362531 5.538812 45 H 9.254310 9.553980 2.745192 10.622561 10.893552 46 H 7.358392 6.627596 2.668642 8.615044 7.987263 47 H 11.258207 11.187093 4.656342 12.625294 12.564219 48 H 9.781283 8.837850 4.629392 11.011241 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073535 8.852809 0.000000 24 C 7.807992 2.539193 9.807578 0.000000 25 C 2.089958 7.664448 5.631885 7.932274 0.000000 26 C 8.857066 3.028821 11.109148 1.403415 9.055290 27 C 7.962212 3.776222 9.767655 1.402980 7.730311 28 C 9.890753 4.412160 12.213931 2.425587 9.875001 29 C 9.095132 4.958601 11.002267 2.426154 8.670738 30 C 10.003711 5.219998 12.171352 2.803583 9.704503 31 C 11.227636 6.625270 13.442005 4.232497 10.777983 32 H 4.949322 4.213000 4.839759 5.688345 6.038053 33 H 3.201250 3.825267 6.132859 4.645027 3.870572 34 H 2.647805 4.607900 5.110944 6.047213 4.137262 35 H 6.405305 4.866559 5.734303 4.896561 6.523021 36 H 6.152444 5.780685 4.321940 6.396366 6.579979 37 H 7.008546 4.632704 5.936067 5.357787 7.591881 38 H 3.678725 5.670399 5.129834 5.621458 3.142204 39 H 4.691802 7.284387 3.373665 7.428691 4.286341 40 H 5.045819 8.512330 2.162479 9.984706 6.327349 41 H 5.781858 9.438573 2.145062 9.846777 5.547301 42 H 1.081159 6.943682 5.168479 8.197920 3.149533 43 H 7.613171 1.080622 9.823962 2.948922 8.471220 44 H 3.135537 8.483213 6.223118 8.494801 1.081424 45 H 9.016644 2.732670 11.352779 2.165017 9.442270 46 H 7.353219 4.039888 8.862668 2.146716 7.013993 47 H 10.746629 5.072576 13.204202 3.408813 10.791520 48 H 9.416183 5.900275 11.155527 3.409577 8.763945 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140966 8.076901 7.520175 8.393514 33 H 5.727323 4.951718 6.827951 6.189563 7.032408 34 H 7.076067 6.504471 8.294653 7.811329 8.625094 35 H 6.233209 4.686445 7.173814 5.873125 7.024612 36 H 7.689881 6.364715 8.749182 7.605099 8.717525 37 H 6.515945 5.551636 7.614029 6.803221 7.744572 38 H 6.946683 5.273876 7.800529 6.349327 7.545193 39 H 8.816283 7.031299 9.703133 8.107493 9.392806 40 H 11.152202 10.244753 12.389577 11.576157 12.589714 41 H 11.226823 9.501255 12.161819 10.581838 11.873464 42 H 9.178212 8.513800 10.292385 9.702686 10.536473 43 H 2.922020 4.322261 4.257989 5.323008 5.301393 44 H 9.616585 8.142259 10.323976 8.960388 10.027089 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349501 3.256752 0.000000 34 H 9.985996 2.608696 1.779508 0.000000 35 H 8.266600 3.059483 4.256097 4.744455 0.000000 36 H 9.996930 2.498634 4.714383 4.530201 1.776284 37 H 9.054081 2.475974 4.852739 4.878191 1.774342 38 H 8.712012 4.034417 2.594931 3.459952 3.484897 39 H 10.541858 4.311104 4.529482 4.582909 3.539240 40 H 13.947520 4.494090 6.149525 4.651345 6.448843 41 H 13.018723 5.798431 6.603175 6.119732 5.557040 42 H 11.806649 4.913067 3.585197 2.548467 6.841001 43 H 6.636061 5.145942 4.666832 5.390124 5.922846 44 H 11.003026 6.969289 4.764968 5.189423 7.118213 45 H 4.581693 6.841631 5.921485 7.089549 6.700838 46 H 4.598290 5.573137 4.474272 6.004371 3.824960 47 H 2.675034 8.954895 7.711461 9.130702 8.194651 48 H 2.675931 8.049135 6.686485 8.339377 6.087654 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985387 4.818030 0.000000 39 H 3.156927 4.701297 2.419882 0.000000 40 H 4.946962 6.144646 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419383 7.185851 4.509529 5.359273 4.685725 43 H 6.815903 5.592979 6.665700 8.345521 9.351616 44 H 7.263748 8.337788 3.666704 4.672420 7.145976 45 H 8.002528 6.731867 7.467797 9.319663 11.188631 46 H 5.531361 4.935379 4.372004 6.015887 9.490358 47 H 9.736085 8.529787 8.827682 10.759603 13.291317 48 H 7.849312 7.213669 6.441269 8.084039 11.919382 41 42 43 44 45 41 H 0.000000 42 H 6.242436 0.000000 43 H 10.483952 7.607972 0.000000 44 H 5.816732 4.166479 9.292103 0.000000 45 H 11.664038 9.214918 2.259817 10.086322 0.000000 46 H 8.483744 7.969127 4.792887 7.401114 4.297256 47 H 13.212230 11.100657 4.707230 11.247428 2.453508 48 H 10.526891 10.113270 6.344818 8.934391 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892335705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1451 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3073 363. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000493 -0.000002569 -0.000001810 2 9 0.000000321 -0.000001871 -0.000000469 3 9 -0.000000239 0.000001214 0.000000260 4 8 -0.000000219 0.000001238 0.000000561 5 7 0.000000016 -0.000000726 0.000002554 6 7 -0.000000245 -0.000000294 -0.000001177 7 7 -0.000000100 0.000000388 0.000003143 8 7 -0.000000002 -0.000000926 0.000004588 9 7 -0.000000444 0.000001857 -0.000000488 10 6 0.000000016 0.000000084 0.000000116 11 6 0.000000197 -0.000000355 -0.000001255 12 6 0.000000222 -0.000001142 0.000001137 13 6 -0.000000084 0.000000395 0.000000135 14 6 -0.000000112 0.000000908 -0.000002299 15 6 0.000000357 -0.000000812 -0.000001542 16 6 0.000000270 -0.000000625 0.000000145 17 6 -0.000000377 0.000001683 0.000000405 18 6 0.000000187 -0.000001031 -0.000001461 19 6 -0.000000041 -0.000000376 -0.000000087 20 6 -0.000000307 0.000001988 0.000000513 21 6 0.000000128 -0.000001441 0.000003350 22 6 0.000000430 -0.000002375 -0.000001526 23 6 -0.000000198 0.000000956 0.000000173 24 6 0.000000148 -0.000000423 -0.000001149 25 6 -0.000000111 0.000000229 0.000004361 26 6 0.000000498 -0.000001117 -0.000001395 27 6 -0.000000158 0.000001005 -0.000000994 28 6 0.000000111 -0.000000487 -0.000001547 29 6 0.000000005 0.000001551 -0.000000505 30 6 -0.000000136 0.000000755 -0.000000799 31 6 -0.000000280 0.000001394 -0.000000665 32 1 0.000000239 -0.000001097 -0.000001667 33 1 0.000000190 -0.000001203 0.000001197 34 1 0.000000324 -0.000002032 0.000000860 35 1 -0.000000263 0.000001679 -0.000002017 36 1 -0.000000178 0.000001294 -0.000002300 37 1 -0.000000016 0.000000585 -0.000003375 38 1 -0.000000291 0.000001289 0.000001530 39 1 -0.000000487 0.000002454 0.000000701 40 1 0.000000218 -0.000001162 -0.000000245 41 1 -0.000000567 0.000002980 0.000000759 42 1 0.000000360 -0.000002434 0.000003048 43 1 0.000000687 -0.000003167 -0.000001807 44 1 -0.000000337 0.000001046 0.000005156 45 1 0.000000412 -0.000002212 -0.000001772 46 1 -0.000000323 0.000001499 -0.000000599 47 1 0.000000197 -0.000001158 -0.000001477 48 1 -0.000000511 0.000002564 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005156 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000046 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 36 DE= 1.55D-11 DEPred=-1.00D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00056 0.00192 0.00265 0.00346 0.00515 Eigenvalues --- 0.00588 0.00977 0.01303 0.01480 0.01492 Eigenvalues --- 0.01793 0.01894 0.01957 0.02050 0.02062 Eigenvalues --- 0.02125 0.02132 0.02156 0.02160 0.02172 Eigenvalues --- 0.02175 0.02189 0.02202 0.02209 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02287 0.02462 Eigenvalues --- 0.02505 0.02667 0.02907 0.03560 0.03897 Eigenvalues --- 0.04819 0.04933 0.05435 0.05599 0.05683 Eigenvalues --- 0.05740 0.05862 0.06071 0.06655 0.06953 Eigenvalues --- 0.07384 0.08189 0.08509 0.09287 0.12380 Eigenvalues --- 0.14675 0.14748 0.15645 0.15964 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16032 0.16096 0.16136 0.16867 0.17386 Eigenvalues --- 0.17771 0.18835 0.20160 0.21942 0.22061 Eigenvalues --- 0.22696 0.22775 0.23381 0.23708 0.24101 Eigenvalues --- 0.24188 0.24612 0.24757 0.24930 0.25013 Eigenvalues --- 0.25085 0.25665 0.25841 0.26326 0.26896 Eigenvalues --- 0.27380 0.28325 0.29143 0.29522 0.30726 Eigenvalues --- 0.31756 0.32845 0.33160 0.34433 0.34480 Eigenvalues --- 0.34490 0.34544 0.34805 0.34963 0.35294 Eigenvalues --- 0.35397 0.35419 0.35449 0.35475 0.35523 Eigenvalues --- 0.35556 0.35622 0.35764 0.35964 0.36072 Eigenvalues --- 0.36236 0.41290 0.41668 0.42331 0.42501 Eigenvalues --- 0.42905 0.44374 0.44867 0.45491 0.46256 Eigenvalues --- 0.46592 0.46732 0.47326 0.47484 0.47573 Eigenvalues --- 0.47957 0.48770 0.49145 0.49875 0.51922 Eigenvalues --- 0.53108 0.53957 0.55779 0.56598 0.61263 Eigenvalues --- 0.63560 0.65916 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.40146695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.61784849D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30839 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04878 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89105 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D4 3.13371 0.00000 0.00000 -0.00001 -0.00001 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 -0.98499 D11 1.10104 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-0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.478005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748490 -1.718890 2.571770 2 9 0 -3.568857 -1.114874 1.743976 3 9 0 -7.012096 -1.112409 -1.424123 4 8 0 -0.871087 0.270628 -1.266918 5 7 0 -2.118275 2.042425 0.710889 6 7 0 1.546824 -1.022789 0.238449 7 7 0 -1.809876 2.736473 -0.406723 8 7 0 -3.471617 3.764261 0.718433 9 7 0 8.643718 0.965805 -1.664698 10 6 0 -1.558202 -0.216457 -0.142126 11 6 0 -0.888697 -1.568558 0.262993 12 6 0 -1.428103 0.804244 1.013357 13 6 0 -3.036800 -0.461678 -0.473976 14 6 0 -0.805889 -2.525814 -0.929163 15 6 0 0.475543 -1.388840 0.874243 16 6 0 -3.968700 -0.894947 0.470479 17 6 0 -3.517990 -0.261960 -1.770240 18 6 0 2.648914 -0.973412 1.062974 19 6 0 -5.305003 -1.120589 0.183563 20 6 0 -4.850673 -0.475138 -2.109735 21 6 0 -3.110399 2.667018 1.364977 22 6 0 2.401555 -1.319387 2.369154 23 6 0 -5.723632 -0.901322 -1.120676 24 6 0 3.943680 -0.566208 0.497771 25 6 0 -2.651691 3.756996 -0.358234 26 6 0 5.123797 -0.594252 1.256791 27 6 0 4.009808 -0.135863 -0.835940 28 6 0 6.332541 -0.201215 0.706564 29 6 0 5.213775 0.258889 -1.397565 30 6 0 6.385048 0.229431 -0.627730 31 6 0 7.630022 0.635252 -1.199699 32 1 0 -1.532171 -2.011878 1.029138 33 1 0 -0.368581 1.026937 1.163446 34 1 0 -1.846995 0.412249 1.940040 35 1 0 -0.149322 -2.116073 -1.698005 36 1 0 -1.796399 -2.689598 -1.361268 37 1 0 -0.407142 -3.491236 -0.606794 38 1 0 -1.060914 1.227227 -1.329386 39 1 0 -2.812332 0.062970 -2.526410 40 1 0 -5.990991 -1.455137 0.952516 41 1 0 -5.211049 -0.316751 -3.119883 42 1 0 -3.525363 2.297354 2.292370 43 1 0 3.084636 -1.357151 3.205646 44 1 0 -2.664918 4.518219 -1.126246 45 1 0 5.105380 -0.931815 2.287765 46 1 0 3.098870 -0.114989 -1.423451 47 1 0 7.238957 -0.227799 1.301904 48 1 0 5.253802 0.591471 -2.429442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437292 0.000000 3 F 8.749952 4.678969 0.000000 4 O 4.617005 4.273531 6.296785 0.000000 5 N 5.082195 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333412 8.719363 3.128155 4.801217 7 N 5.938595 4.748936 6.550732 2.775185 1.351247 8 N 7.163036 4.986697 6.395893 4.786423 2.190048 9 N 9.353602 12.848941 15.794979 9.548456 11.073528 10 C 3.865665 2.899529 5.673729 1.405183 2.478681 11 C 2.834331 3.095545 6.367923 2.392393 3.840790 12 C 3.678642 2.966419 6.387162 2.407212 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918583 14 C 3.914556 4.095170 6.384332 2.817520 5.028015 15 C 1.750723 4.145921 7.837323 3.025197 4.304435 16 C 5.229358 1.352789 3.591527 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664067 18 C 2.538467 6.256553 9.976978 4.400732 5.652020 19 C 6.535003 2.334336 2.344971 4.868162 4.520837 20 C 7.403649 4.111375 2.355404 4.135651 4.664765 21 C 5.965195 3.828385 6.106258 4.205244 1.342482 22 C 1.712683 6.006538 10.151287 5.143866 5.872009 23 C 7.496061 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634938 11.136473 5.195806 6.602854 25 C 7.080358 5.384756 6.622715 4.018833 2.089811 26 C 4.705028 8.721848 12.439280 6.561688 7.726427 27 C 4.975405 8.065395 11.080703 4.916718 6.685135 28 C 6.079799 9.997434 13.544351 7.483951 8.743582 29 C 6.293330 9.428209 12.302564 6.086275 7.834893 30 C 6.767832 10.320483 13.487707 7.284350 8.796895 31 C 8.192768 11.710810 14.747756 8.509190 10.032935 32 H 2.768929 2.337456 6.071005 3.304352 4.108791 33 H 3.281887 3.894372 7.443696 2.594453 2.073030 34 H 3.417217 2.309839 6.349838 3.355151 2.059582 35 H 4.381187 4.954075 6.941183 2.530440 5.193520 36 H 4.784090 3.906905 5.449309 3.102909 5.175855 37 H 3.818372 4.601050 7.067691 3.847419 5.940174 38 H 5.212730 4.606601 6.395267 0.977250 2.438295 39 H 6.468842 4.493979 4.498285 2.323333 3.857468 40 H 6.936292 2.570782 2.609317 5.841025 5.223911 41 H 8.359246 5.195278 2.598546 4.755393 5.459466 42 H 5.871464 3.456288 6.131566 4.880710 2.132128 43 H 2.447495 6.816461 11.110295 6.188799 6.697105 44 H 8.014250 6.386472 7.119737 4.612987 3.131045 45 H 4.436513 8.693194 12.674540 7.056897 7.969557 46 H 4.904954 7.449224 10.160043 3.991711 6.035598 47 H 6.779533 10.853164 14.536377 8.521742 9.646813 48 H 7.116722 9.907994 12.424417 6.242489 8.143370 6 7 8 9 10 6 N 0.000000 7 N 5.080919 0.000000 8 N 6.952049 2.254708 0.000000 9 N 7.611990 10.676863 12.660649 0.000000 10 C 3.230510 2.975424 4.499759 10.382445 0.000000 11 C 2.496043 4.453131 5.942882 10.050171 1.562221 12 C 3.576133 2.428145 3.608965 10.423036 1.547222 13 C 4.672473 3.426082 4.412422 11.827512 1.535093 14 C 3.026163 5.382620 7.027497 10.100866 2.553142 15 C 1.298411 4.886944 6.492981 8.871847 2.558048 16 C 5.521882 4.314767 4.692205 12.926503 2.578009 17 C 5.501457 3.710449 4.733508 12.223980 2.548253 18 C 1.377274 5.983650 7.747590 6.865743 4.441293 19 C 6.852744 5.238442 5.244916 14.224484 3.868080 20 C 6.836801 4.739318 5.279472 13.578401 3.844315 21 C 6.047600 2.198887 1.323797 12.256930 3.604872 22 C 2.314830 6.472376 7.941191 7.775517 4.816915 23 C 7.397399 5.390804 5.497413 14.498375 4.333290 24 C 2.453698 6.695462 8.590010 5.395711 5.550000 25 C 6.389829 1.323809 1.353345 11.708282 4.126833 26 C 3.743715 7.869995 9.652337 4.833086 6.837310 27 C 2.829707 6.504096 8.578972 4.834628 5.611650 28 C 4.878238 8.727449 10.575758 3.510891 7.936267 29 C 4.214946 7.513446 9.602141 3.512207 6.903750 30 C 5.072153 8.572683 10.557511 2.592130 7.970562 31 C 6.467045 9.703382 11.692576 1.163215 9.288021 32 H 3.329218 4.968465 6.100964 10.939473 2.143845 33 H 2.953942 2.732266 4.161708 9.445829 2.160034 34 H 4.058664 3.303134 3.920166 11.106558 2.194103 35 H 2.796790 5.288861 7.173224 9.317544 2.830945 36 H 4.063802 5.509409 6.984540 11.065717 2.767575 37 H 3.259701 6.386866 7.986831 10.144084 3.502147 38 H 3.784306 1.920957 4.054823 9.713942 1.934193 39 H 5.274994 3.556067 4.966208 11.523834 2.708455 40 H 7.583895 6.074442 5.800358 15.062718 4.730981 41 H 7.579295 5.315204 5.866255 13.989892 4.713850 42 H 6.400705 3.228130 2.152204 12.865378 4.014441 43 H 3.358708 7.332340 8.683291 7.747243 5.836498 44 H 7.092527 2.103195 2.149898 11.865700 4.960894 45 H 4.107469 8.278730 9.903576 5.634071 7.128776 46 H 2.448440 5.767179 7.925121 5.654349 4.831191 47 H 5.844940 9.674073 11.445234 3.492674 8.914895 48 H 4.844086 7.654278 9.803502 3.495210 7.231042 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530341 0.000000 14 C 1.531154 3.905102 3.073242 0.000000 15 C 1.505682 2.907377 3.874775 2.487378 0.000000 16 C 3.159623 3.104287 1.395762 3.823885 4.489794 17 C 3.571332 3.640444 1.397044 3.631520 4.920514 18 C 3.675441 4.447988 5.911974 4.279513 2.220753 19 C 4.439678 4.407254 2.451788 4.843020 5.827839 20 C 4.745803 4.806714 2.442544 4.686074 6.173131 21 C 4.908200 2.534498 3.629863 6.126936 5.435971 22 C 3.914558 4.584133 6.196351 4.756266 2.439079 23 C 5.073099 5.090640 2.798316 5.182649 6.530478 24 C 4.940819 5.567766 7.048568 5.332410 3.584191 25 C 5.644076 3.478100 4.237796 6.573176 6.146399 26 C 6.171466 6.703913 8.343169 6.608366 4.731171 27 C 5.220692 5.820188 7.063418 5.376942 4.121372 28 C 7.362925 7.831518 9.447014 7.683525 5.978545 29 C 6.583098 7.086925 8.333320 6.649085 5.506992 30 C 7.545431 8.004306 9.448413 7.706609 6.308485 31 C 8.919912 9.326083 10.747606 9.012776 7.719116 32 H 1.094335 2.818088 2.631801 2.150944 2.107862 33 H 2.796056 1.093026 3.466485 4.146359 2.575299 34 H 2.766662 1.089895 2.829639 4.236560 3.126344 35 H 2.166094 4.185095 3.545815 1.090911 2.745138 36 H 2.172297 4.240450 2.699909 1.093000 3.442557 37 H 2.164513 4.703020 4.013846 1.093143 2.718947 38 H 3.222071 2.408773 2.736467 3.782926 3.749732 39 H 3.760721 3.872406 2.130288 3.644010 4.947961 40 H 5.149923 5.091998 3.427693 5.618927 6.467347 41 H 5.629705 5.714103 3.427708 5.393017 7.031340 42 H 5.100554 2.874674 3.937464 6.405994 5.621953 43 H 4.948866 5.462836 7.198157 5.796430 3.499116 44 H 6.491055 4.461079 5.036182 7.287882 6.982679 45 H 6.358783 6.879275 8.610653 6.916109 4.862336 46 H 4.567017 5.222692 6.218372 4.615576 3.712673 47 H 8.302754 8.733058 10.430706 8.658988 6.875658 48 H 7.045937 7.519708 8.582952 6.977690 6.137404 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644549 6.823780 0.000000 19 C 1.385258 2.783524 8.003738 0.000000 20 C 2.758916 1.391670 8.158319 2.425333 0.000000 21 C 3.771525 4.309830 6.820090 4.534093 4.997532 22 C 6.660726 7.300257 1.373678 8.012950 8.565513 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919253 7.804675 1.470268 9.270609 9.173222 25 C 4.905288 4.346981 7.245206 5.578929 5.080771 26 C 9.131386 9.162631 2.511249 10.497081 10.527950 27 C 8.120316 7.586604 2.481813 9.422037 8.958001 28 C 10.327273 10.157323 3.780532 11.685513 11.535633 29 C 9.441333 8.755221 3.761825 10.726025 10.116278 30 C 10.472363 9.980830 4.273641 11.795679 11.354919 31 C 11.817841 11.198602 5.702536 13.126739 12.562996 32 H 2.737938 3.852558 4.308252 3.967827 4.819392 33 H 4.139408 4.492944 3.621708 5.471773 5.749703 34 H 2.893096 4.124677 4.785656 4.170446 5.119591 35 H 4.558632 3.845891 4.093752 5.577843 4.996488 36 H 3.360798 3.004091 5.346312 4.142293 3.846118 37 H 4.537172 4.632408 4.297330 5.498515 5.576795 38 H 4.024718 2.906760 4.932446 5.080703 4.227205 39 H 3.352034 1.084124 6.616871 3.867580 2.148955 40 H 2.153098 3.866886 8.654029 1.083416 3.411467 41 H 3.842972 2.165868 8.927850 3.401138 1.084138 42 H 3.702245 4.801556 7.094436 4.392780 5.368583 43 H 7.579203 8.339877 2.219944 8.920481 9.591681 44 H 5.792387 4.898221 7.949057 6.362532 5.538808 45 H 9.254341 9.553985 2.745190 10.622588 10.893555 46 H 7.358386 6.627571 2.668643 8.615034 7.987235 47 H 11.258238 11.187097 4.656341 12.625319 12.564219 48 H 9.781285 8.837829 4.629392 11.011236 10.165642 21 22 23 24 25 21 C 0.000000 22 C 6.876150 0.000000 23 C 5.073511 8.852817 0.000000 24 C 7.808061 2.539193 9.807578 0.000000 25 C 2.089958 7.664438 5.631879 7.932324 0.000000 26 C 8.857176 3.028823 11.109156 1.403415 9.055379 27 C 7.962256 3.776219 9.767644 1.402980 7.730338 28 C 9.890873 4.412161 12.213937 2.425587 9.875103 29 C 9.095196 4.958599 11.002256 2.426154 8.670786 30 C 10.003811 5.219997 12.171349 2.803582 9.704587 31 C 11.227746 6.625269 13.442001 4.232497 10.778079 32 H 4.949308 4.213003 4.839770 5.688344 6.038048 33 H 3.201257 3.825261 6.132860 4.645086 3.870572 34 H 2.647805 4.607915 5.110946 6.047267 4.137262 35 H 6.405295 4.866566 5.734271 4.896547 6.523019 36 H 6.152426 5.780687 4.321918 6.396351 6.579983 37 H 7.008536 4.632707 5.936059 5.357752 7.591881 38 H 3.678720 5.670373 5.129836 5.621465 3.142203 39 H 4.691781 7.284373 3.373665 7.428676 4.286330 40 H 5.045800 8.512351 2.162480 9.984721 6.327347 41 H 5.781832 9.438567 2.145062 9.846760 5.547290 42 H 1.081159 6.943707 5.168442 8.197998 3.149534 43 H 7.613176 1.080622 9.823972 2.948921 8.471198 44 H 3.135537 8.483197 6.223117 8.494845 1.081424 45 H 9.016771 2.732674 11.352793 2.165017 9.442374 46 H 7.353224 4.039885 8.862648 2.146717 7.013979 47 H 10.746772 5.072577 13.204213 3.408812 10.791643 48 H 9.416229 5.900273 11.155508 3.409577 8.763976 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403051 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453375 1.428915 32 H 6.809067 6.140968 8.076896 7.520177 8.393512 33 H 5.727406 4.951762 6.828040 6.189619 7.032485 34 H 7.076144 6.504509 8.294734 7.811376 8.625161 35 H 6.233180 4.686444 7.173784 5.873118 7.024590 36 H 7.689851 6.364714 8.749151 7.605092 8.717505 37 H 6.515884 5.551621 7.613966 6.803195 7.744524 38 H 6.946707 5.273872 7.800558 6.349335 7.545215 39 H 8.816274 7.031275 9.703124 8.107470 9.392790 40 H 11.152229 10.244757 12.389602 11.576163 12.589729 41 H 11.226812 9.501227 12.161805 10.581809 11.873441 42 H 9.178332 8.513852 10.292516 9.702757 10.536581 43 H 2.922024 4.322257 4.257991 5.323004 5.301390 44 H 9.616668 8.142280 10.324075 8.960431 10.027169 45 H 1.084986 3.404607 2.130703 3.874426 3.389123 46 H 3.393187 1.084165 3.873116 2.147854 3.398642 47 H 2.147143 3.873787 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793916 0.000000 33 H 8.349583 3.256743 0.000000 34 H 9.986068 2.608687 1.779508 0.000000 35 H 8.266577 3.059483 4.256112 4.744458 0.000000 36 H 9.996907 2.498632 4.714391 4.530193 1.776284 37 H 9.054029 2.475978 4.852744 4.878190 1.774341 38 H 8.712039 4.034416 2.594928 3.459951 3.484901 39 H 10.541842 4.311116 4.529480 4.582908 3.539224 40 H 13.947535 4.494096 6.149526 4.651347 6.448814 41 H 13.018699 5.798445 6.603173 6.119732 5.557011 42 H 11.806767 4.913048 3.585206 2.548465 6.840986 43 H 6.636058 5.145946 4.666815 5.390132 5.922857 44 H 11.003119 6.969287 4.764967 5.189422 7.118214 45 H 4.581694 6.841621 5.921575 7.089636 6.700800 46 H 4.598290 5.573143 4.474287 6.004384 3.824979 47 H 2.675034 8.954888 7.711560 9.130794 8.194613 48 H 2.675931 8.049139 6.686529 8.339414 6.087655 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985408 4.818034 0.000000 39 H 3.156946 4.701302 2.419882 0.000000 40 H 4.946927 6.144633 6.058697 4.950903 0.000000 41 H 4.514749 6.282554 4.776334 2.500047 4.299845 42 H 6.419352 7.185835 4.509523 5.359247 4.685692 43 H 6.815909 5.592989 6.665666 8.345504 9.351641 44 H 7.263759 8.337791 3.666705 4.672412 7.145978 45 H 8.002487 6.731791 7.467826 9.319659 11.188664 46 H 5.531377 4.935392 4.371978 6.015854 9.490352 47 H 9.736046 8.529711 8.827720 10.759598 13.291348 48 H 7.849315 7.213656 6.441269 8.084012 11.919380 41 42 43 44 45 41 H 0.000000 42 H 6.242400 0.000000 43 H 10.483946 7.607994 0.000000 44 H 5.816726 4.166479 9.292074 0.000000 45 H 11.664033 9.215057 2.259828 10.086421 0.000000 46 H 8.483710 7.969139 4.792880 7.401094 4.297256 47 H 13.212219 11.100811 4.707234 11.247548 2.453509 48 H 10.526855 10.113322 6.344811 8.934417 4.959281 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740148 0.0625198 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886358324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000001 -0.000003 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2336 1793. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3083 376. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000446 -0.000002653 -0.000002025 2 9 0.000000387 -0.000001862 -0.000000384 3 9 -0.000000216 0.000001219 0.000000306 4 8 -0.000000283 0.000001250 0.000000382 5 7 0.000000196 -0.000001079 0.000002588 6 7 0.000000840 -0.000000111 -0.000001345 7 7 -0.000000187 0.000000220 0.000003153 8 7 0.000000175 -0.000000620 0.000004312 9 7 -0.000000033 0.000002029 -0.000000673 10 6 0.000000009 0.000000001 0.000000289 11 6 -0.000000134 -0.000000153 -0.000001411 12 6 0.000000075 -0.000000883 0.000001178 13 6 -0.000000143 0.000000376 0.000000009 14 6 -0.000000062 0.000000748 -0.000002393 15 6 -0.000000098 -0.000001119 -0.000000795 16 6 -0.000000305 -0.000000706 -0.000000133 17 6 -0.000000158 0.000001647 0.000000679 18 6 0.000000133 -0.000000949 -0.000001297 19 6 0.000000447 -0.000000283 0.000000062 20 6 -0.000000662 0.000001901 0.000000568 21 6 0.000000305 -0.000001517 0.000003323 22 6 0.000000712 -0.000002300 -0.000001912 23 6 -0.000000068 0.000001014 0.000000167 24 6 0.000000095 -0.000000389 -0.000001308 25 6 -0.000000445 0.000000368 0.000004594 26 6 -0.000000106 -0.000001204 -0.000001509 27 6 -0.000000167 0.000000844 -0.000000603 28 6 0.000000126 -0.000000692 -0.000000812 29 6 -0.000000651 0.000001463 -0.000000687 30 6 0.000000051 0.000000940 -0.000001173 31 6 -0.000000472 0.000001291 -0.000000556 32 1 0.000000290 -0.000001091 -0.000001659 33 1 0.000000166 -0.000001188 0.000001206 34 1 0.000000355 -0.000002080 0.000000868 35 1 -0.000000238 0.000001740 -0.000002009 36 1 -0.000000178 0.000001341 -0.000002275 37 1 -0.000000038 0.000000595 -0.000003324 38 1 -0.000000226 0.000001347 0.000001490 39 1 -0.000000392 0.000002444 0.000000649 40 1 0.000000192 -0.000001137 -0.000000339 41 1 -0.000000574 0.000002995 0.000000692 42 1 0.000000312 -0.000002439 0.000003128 43 1 0.000000556 -0.000003161 -0.000001970 44 1 -0.000000302 0.000000997 0.000005131 45 1 0.000000483 -0.000002141 -0.000001838 46 1 -0.000000120 0.000001492 -0.000000553 47 1 0.000000336 -0.000001091 -0.000001455 48 1 -0.000000431 0.000002587 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005131 RMS 0.000001407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000584 RMS 0.000000095 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= -2.77D-11 DEPred=-1.48D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00197 0.00267 0.00346 0.00498 Eigenvalues --- 0.00574 0.00977 0.01296 0.01481 0.01496 Eigenvalues --- 0.01796 0.01911 0.01949 0.02052 0.02063 Eigenvalues --- 0.02125 0.02132 0.02159 0.02162 0.02171 Eigenvalues --- 0.02178 0.02189 0.02202 0.02211 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02287 0.02465 Eigenvalues --- 0.02505 0.02692 0.02908 0.03650 0.03909 Eigenvalues --- 0.04780 0.04943 0.05426 0.05596 0.05682 Eigenvalues --- 0.05720 0.05875 0.06087 0.06643 0.06957 Eigenvalues --- 0.07385 0.08183 0.08493 0.09290 0.12283 Eigenvalues --- 0.14403 0.14718 0.15650 0.15963 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16011 Eigenvalues --- 0.16033 0.16091 0.16130 0.16842 0.17342 Eigenvalues --- 0.17748 0.18828 0.20061 0.21905 0.21995 Eigenvalues --- 0.22626 0.22692 0.23385 0.23674 0.24100 Eigenvalues --- 0.24135 0.24623 0.24742 0.24946 0.25014 Eigenvalues --- 0.25106 0.25674 0.25826 0.26270 0.26855 Eigenvalues --- 0.27377 0.28338 0.29091 0.29516 0.30641 Eigenvalues --- 0.31663 0.32759 0.33025 0.34434 0.34475 Eigenvalues --- 0.34489 0.34541 0.34803 0.34944 0.35329 Eigenvalues --- 0.35395 0.35415 0.35436 0.35481 0.35525 Eigenvalues --- 0.35560 0.35623 0.35694 0.35976 0.36036 Eigenvalues --- 0.36163 0.41313 0.41789 0.42326 0.42365 Eigenvalues --- 0.42925 0.44403 0.44915 0.45482 0.46219 Eigenvalues --- 0.46568 0.46727 0.47312 0.47512 0.47579 Eigenvalues --- 0.47936 0.48728 0.49006 0.49739 0.51810 Eigenvalues --- 0.53096 0.53911 0.55760 0.56625 0.61101 Eigenvalues --- 0.63912 0.65835 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.43325838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22166 0.77834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62987 0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.508569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748486 -1.718937 2.571750 2 9 0 -3.568848 -1.114874 1.743978 3 9 0 -7.012109 -1.112386 -1.424097 4 8 0 -0.871091 0.270619 -1.266933 5 7 0 -2.118258 2.042420 0.710885 6 7 0 1.546820 -1.022795 0.238442 7 7 0 -1.809866 2.736464 -0.406731 8 7 0 -3.471579 3.764271 0.718448 9 7 0 8.643710 0.965843 -1.664676 10 6 0 -1.558202 -0.216464 -0.142136 11 6 0 -0.888701 -1.568569 0.262977 12 6 0 -1.428091 0.804234 1.013348 13 6 0 -3.036803 -0.461679 -0.473977 14 6 0 -0.805896 -2.525820 -0.929183 15 6 0 0.475540 -1.388860 0.874229 16 6 0 -3.968699 -0.894943 0.470484 17 6 0 -3.518000 -0.261956 -1.770237 18 6 0 2.648910 -0.973426 1.062968 19 6 0 -5.305005 -1.120578 0.183577 20 6 0 -4.850687 -0.475127 -2.109723 21 6 0 -3.110364 2.667025 1.364988 22 6 0 2.401551 -1.319426 2.369142 23 6 0 -5.723642 -0.901306 -1.120659 24 6 0 3.943674 -0.566210 0.497772 25 6 0 -2.651669 3.756997 -0.358231 26 6 0 5.123779 -0.594192 1.256814 27 6 0 4.009814 -0.135912 -0.835953 28 6 0 6.332522 -0.201145 0.706592 29 6 0 5.213780 0.258848 -1.397573 30 6 0 6.385041 0.229449 -0.627718 31 6 0 7.630014 0.635281 -1.199682 32 1 0 -1.532176 -2.011890 1.029120 33 1 0 -0.368567 1.026921 1.163432 34 1 0 -1.846980 0.412240 1.940032 35 1 0 -0.149324 -2.116080 -1.698021 36 1 0 -1.796406 -2.689595 -1.361291 37 1 0 -0.407157 -3.491247 -0.606817 38 1 0 -1.060915 1.227218 -1.329398 39 1 0 -2.812346 0.062970 -2.526411 40 1 0 -5.990990 -1.455123 0.952534 41 1 0 -5.211069 -0.316737 -3.119869 42 1 0 -3.525320 2.297366 2.292387 43 1 0 3.084632 -1.357208 3.205633 44 1 0 -2.664898 4.518219 -1.126244 45 1 0 5.105354 -0.931710 2.287802 46 1 0 3.098885 -0.115084 -1.423480 47 1 0 7.238928 -0.227682 1.301948 48 1 0 5.253816 0.591392 -2.429463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437283 0.000000 3 F 8.749945 4.678969 0.000000 4 O 4.617017 4.273531 6.296785 0.000000 5 N 5.082208 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333403 8.719365 3.128157 4.801202 7 N 5.938612 4.748934 6.550726 2.775183 1.351247 8 N 7.163048 4.986706 6.395908 4.786427 2.190048 9 N 9.353603 12.848925 15.794986 9.548454 11.073493 10 C 3.865671 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678654 2.966419 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419783 2.918584 14 C 3.914549 4.095176 6.384341 2.817516 5.028015 15 C 1.750722 4.145914 7.837322 3.025204 4.304433 16 C 5.229352 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256540 9.976978 4.400738 5.652006 19 C 6.534995 2.334336 2.344971 4.868162 4.520837 20 C 7.403647 4.111375 2.355404 4.135652 4.664766 21 C 5.965204 3.828394 6.106272 4.205248 1.342482 22 C 1.712683 6.006525 10.151282 5.143877 5.872009 23 C 7.496055 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634924 11.136475 5.195809 6.602831 25 C 7.080374 5.384759 6.622718 4.018834 2.089811 26 C 4.705028 8.721824 12.439276 6.561681 7.726374 27 C 4.975406 8.065391 11.080713 4.916732 6.685141 28 C 6.079800 9.997410 13.544348 7.483943 8.743528 29 C 6.293330 9.428204 12.302575 6.086285 7.834890 30 C 6.767833 10.320469 13.487712 7.284350 8.796864 31 C 8.192769 11.710794 14.747762 8.509189 10.032901 32 H 2.768926 2.337454 6.071000 3.304351 4.108794 33 H 3.281905 3.894371 7.443695 2.594454 2.073030 34 H 3.417225 2.309836 6.349835 3.355151 2.059582 35 H 4.381179 4.954081 6.941200 2.530438 5.193520 36 H 4.784085 3.906917 5.449320 3.102899 5.175855 37 H 3.818361 4.601052 7.067695 3.847417 5.940174 38 H 5.212746 4.606601 6.395266 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323333 3.857469 40 H 6.936281 2.570782 2.609316 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459467 42 H 5.871469 3.456303 6.131587 4.880716 2.132128 43 H 2.447495 6.816448 11.110288 6.188813 6.697111 44 H 8.014266 6.386473 7.119738 4.612987 3.131045 45 H 4.436513 8.693163 12.674532 7.056886 7.969485 46 H 4.904954 7.449231 10.160059 3.991739 6.035637 47 H 6.779534 10.853135 14.536371 8.521729 9.646743 48 H 7.116723 9.907995 12.424433 6.242504 8.143386 6 7 8 9 10 6 N 0.000000 7 N 5.080908 0.000000 8 N 6.952032 2.254707 0.000000 9 N 7.611989 10.676834 12.660596 0.000000 10 C 3.230506 2.975421 4.499764 10.382436 0.000000 11 C 2.496044 4.453129 5.942886 10.050171 1.562221 12 C 3.576117 2.428145 3.608965 10.423008 1.547222 13 C 4.672472 3.426078 4.412433 11.827509 1.535093 14 C 3.026170 5.382615 7.027504 10.100877 2.553142 15 C 1.298411 4.886945 6.492979 8.871847 2.558049 16 C 5.521878 4.314763 4.692217 12.926495 2.578009 17 C 5.501461 3.710444 4.733521 12.223986 2.548253 18 C 1.377274 5.983643 7.747571 6.865744 4.441290 19 C 6.852742 5.238438 5.244930 14.224480 3.868080 20 C 6.836806 4.739313 5.279488 13.578409 3.844316 21 C 6.047582 2.198887 1.323797 12.256881 3.604877 22 C 2.314830 6.472384 7.941186 7.775518 4.816917 23 C 7.397400 5.390798 5.497428 14.498379 4.333290 24 C 2.453698 6.695447 8.589979 5.395711 5.549995 25 C 6.389816 1.323809 1.353345 11.708242 4.126834 26 C 3.743717 7.869949 9.652265 4.833087 6.837296 27 C 2.829704 6.504111 8.578977 4.834629 5.611655 28 C 4.878239 8.727401 10.575683 3.510892 7.936252 29 C 4.214944 7.513452 9.602135 3.512208 6.903752 30 C 5.072153 8.572658 10.557467 2.592130 7.970555 31 C 6.467045 9.703354 11.692527 1.163215 9.288013 32 H 3.329219 4.968465 6.100970 10.939474 2.143845 33 H 2.953921 2.732269 4.161704 9.445795 2.160034 34 H 4.058647 3.303134 3.920166 11.106528 2.194103 35 H 2.796796 5.288858 7.173231 9.317553 2.830946 36 H 4.063807 5.509400 6.984548 11.065726 2.767573 37 H 3.259715 6.386862 7.986836 10.144107 3.502147 38 H 3.784305 1.920954 4.054826 9.713932 1.934194 39 H 5.275000 3.556063 4.966220 11.523844 2.708455 40 H 7.583891 6.074438 5.800371 15.062712 4.730981 41 H 7.579303 5.315198 5.866271 13.989906 4.713850 42 H 6.400685 3.228130 2.152204 12.865325 4.014449 43 H 3.358708 7.332355 8.683291 7.747246 5.836502 44 H 7.092516 2.103195 2.149898 11.865660 4.960894 45 H 4.107474 8.278665 9.903479 5.634070 7.128756 46 H 2.448434 5.767230 7.925165 5.654349 4.831209 47 H 5.844942 9.674008 11.445136 3.492674 8.914876 48 H 4.844082 7.654305 9.803521 3.495210 7.231050 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530341 0.000000 14 C 1.531154 3.905101 3.073246 0.000000 15 C 1.505682 2.907374 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823892 4.489791 17 C 3.571332 3.640444 1.397044 3.631523 4.920516 18 C 3.675442 4.447974 5.911973 4.279519 2.220753 19 C 4.439678 4.407253 2.451788 4.843028 5.827836 20 C 4.745804 4.806714 2.442544 4.686080 6.173133 21 C 4.908204 2.534498 3.629875 6.126943 5.435968 22 C 3.914558 4.584133 6.196350 4.756265 2.439079 23 C 5.073099 5.090639 2.798316 5.182657 6.530478 24 C 4.940820 5.567746 7.048566 5.332419 3.584192 25 C 5.644077 3.478100 4.237800 6.573177 6.146400 26 C 6.171470 6.703870 8.343159 6.608390 4.731173 27 C 5.220690 5.820189 7.063425 5.376934 4.121371 28 C 7.362928 7.831475 9.447004 7.683547 5.978546 29 C 6.583096 7.086920 8.333326 6.649080 5.506991 30 C 7.545432 8.004281 9.448410 7.706619 6.308485 31 C 8.919912 9.326056 10.747603 9.012786 7.719117 32 H 1.094335 2.818091 2.631797 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146355 2.575296 34 H 2.766661 1.089895 2.829638 4.236561 3.126339 35 H 2.166094 4.185093 3.545824 1.090911 2.745137 36 H 2.172297 4.240449 2.699912 1.093000 3.442557 37 H 2.164513 4.703020 4.013847 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782923 3.749737 39 H 3.760720 3.872406 2.130288 3.644010 4.947965 40 H 5.149923 5.091997 3.427693 5.618936 6.467343 41 H 5.629706 5.714103 3.427708 5.393023 7.031343 42 H 5.100560 2.874674 3.937480 6.406005 5.621949 43 H 4.948866 5.462839 7.198157 5.796427 3.499115 44 H 6.491055 4.461079 5.036184 7.287881 6.982680 45 H 6.358790 6.879218 8.610638 6.916146 4.862341 46 H 4.567012 5.222718 6.218388 4.615549 3.712669 47 H 8.302759 8.733005 10.430692 8.659018 6.875660 48 H 7.045933 7.519716 8.582963 6.977676 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644542 6.823784 0.000000 19 C 1.385258 2.783524 8.003733 0.000000 20 C 2.758916 1.391670 8.158322 2.425333 0.000000 21 C 3.771537 4.309842 6.820069 4.534106 4.997546 22 C 6.660719 7.300260 1.373678 8.012942 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919246 7.804680 1.470268 9.270604 9.173228 25 C 4.905291 4.346985 7.245195 5.578932 5.080775 26 C 9.131370 9.162629 2.511249 10.497069 10.527949 27 C 8.120319 7.586618 2.481812 9.422041 8.958015 28 C 10.327258 10.157321 3.780532 11.685501 11.535634 29 C 9.441334 8.755233 3.761825 10.726029 10.116292 30 C 10.472356 9.980835 4.273642 11.795675 11.354926 31 C 11.817834 11.198607 5.702537 13.126735 12.563004 32 H 2.737935 3.852553 4.308252 3.967822 4.819387 33 H 4.139407 4.492944 3.621691 5.471772 5.749703 34 H 2.893094 4.124676 4.785639 4.170444 5.119589 35 H 4.558642 3.845903 4.093755 5.577857 4.996503 36 H 3.360808 3.004090 5.346317 4.142306 3.846122 37 H 4.537174 4.632409 4.297342 5.498519 5.576797 38 H 4.024718 2.906759 4.932449 5.080703 4.227204 39 H 3.352034 1.084124 6.616878 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165868 8.927857 3.401138 1.084138 42 H 3.702264 4.801573 7.094411 4.392801 5.368602 43 H 7.579196 8.339881 2.219944 8.920472 9.591682 44 H 5.792388 4.898223 7.949049 6.362533 5.538809 45 H 9.254320 9.553978 2.745192 10.622571 10.893551 46 H 7.358398 6.627592 2.668643 8.615046 7.987256 47 H 11.258219 11.187092 4.656342 12.625303 12.564216 48 H 9.781291 8.837847 4.629392 11.011245 10.165661 21 22 23 24 25 21 C 0.000000 22 C 6.876142 0.000000 23 C 5.073525 8.852813 0.000000 24 C 7.808029 2.539194 9.807579 0.000000 25 C 2.089958 7.664442 5.631883 7.932301 0.000000 26 C 8.857107 3.028822 11.109151 1.403415 9.055320 27 C 7.962257 3.776222 9.767653 1.402980 7.730351 28 C 9.890803 4.412160 12.213933 2.425587 9.875041 29 C 9.095187 4.958601 11.002265 2.426154 8.670788 30 C 10.003768 5.219998 12.171352 2.803583 9.704553 31 C 11.227700 6.625271 13.442004 4.232497 10.778041 32 H 4.949316 4.213001 4.839765 5.688344 6.038051 33 H 3.201253 3.825263 6.132859 4.645061 3.870572 34 H 2.647805 4.607908 5.110943 6.047243 4.137262 35 H 6.405301 4.866563 5.734287 4.896554 6.523021 36 H 6.152436 5.780687 4.321928 6.396359 6.579981 37 H 7.008542 4.632708 5.936062 5.357769 7.591881 38 H 3.678723 5.670385 5.129835 5.621463 3.142204 39 H 4.691792 7.284379 3.373665 7.428685 4.286334 40 H 5.045812 8.512340 2.162479 9.984714 6.327350 41 H 5.781846 9.438570 2.145062 9.846770 5.547295 42 H 1.081159 6.943693 5.168463 8.197962 3.149533 43 H 7.613173 1.080622 9.823967 2.948922 8.471208 44 H 3.135537 8.483203 6.223118 8.494826 1.081424 45 H 9.016679 2.732671 11.352784 2.165017 9.442292 46 H 7.353261 4.039888 8.862665 2.146716 7.014031 47 H 10.746681 5.072576 13.204205 3.408812 10.791561 48 H 9.416242 5.900275 11.155523 3.409577 8.764003 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403051 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453375 1.428915 32 H 6.809071 6.140965 8.076899 7.520174 8.393513 33 H 5.727355 4.951761 6.827990 6.189611 7.032454 34 H 7.076099 6.504506 8.294690 7.811368 8.625134 35 H 6.233202 4.686433 7.173804 5.873111 7.024599 36 H 7.689873 6.364705 8.749171 7.605087 8.717513 37 H 6.515926 5.551613 7.614006 6.803193 7.744545 38 H 6.946688 5.273889 7.800538 6.349345 7.545208 39 H 8.816277 7.031292 9.703127 8.107487 9.392800 40 H 11.152214 10.244759 12.389588 11.576164 12.589723 41 H 11.226816 9.501245 12.161811 10.581827 11.873454 42 H 9.178259 8.513848 10.292442 9.702743 10.536534 43 H 2.922021 4.322261 4.257990 5.323008 5.301393 44 H 9.616611 8.142297 10.324014 8.960437 10.027137 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147143 3.873787 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349550 3.256746 0.000000 34 H 9.986039 2.608691 1.779508 0.000000 35 H 8.266585 3.059483 4.256106 4.744457 0.000000 36 H 9.996916 2.498633 4.714387 4.530196 1.776284 37 H 9.054051 2.475976 4.852742 4.878190 1.774341 38 H 8.712030 4.034417 2.594931 3.459951 3.484900 39 H 10.541852 4.311111 4.529481 4.582907 3.539234 40 H 13.947529 4.494093 6.149525 4.651345 6.448827 41 H 13.018712 5.798439 6.603174 6.119730 5.557027 42 H 11.806716 4.913059 3.585200 2.548466 6.840995 43 H 6.636061 5.145943 4.666823 5.390129 5.922852 44 H 11.003082 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841629 5.921508 7.089577 6.700833 46 H 4.598290 5.573136 4.474316 6.004404 3.824947 47 H 2.675034 8.954893 7.711498 9.130738 8.194641 48 H 2.675931 8.049134 6.686536 8.339417 6.087637 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985398 4.818032 0.000000 39 H 3.156938 4.701301 2.419881 0.000000 40 H 4.946943 6.144637 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419368 7.185845 4.509527 5.359261 4.685713 43 H 6.815906 5.592985 6.665683 8.345513 9.351628 44 H 7.263754 8.337790 3.666704 4.672414 7.145979 45 H 8.002521 6.731852 7.467797 9.319658 11.188644 46 H 5.531352 4.935356 4.372020 6.015880 9.490362 47 H 9.736074 8.529763 8.827691 10.759597 13.291329 48 H 7.849299 7.213639 6.441292 8.084033 11.919386 41 42 43 44 45 41 H 0.000000 42 H 6.242419 0.000000 43 H 10.483949 7.607982 0.000000 44 H 5.816728 4.166479 9.292088 0.000000 45 H 11.664034 9.214960 2.259819 10.086340 0.000000 46 H 8.483733 7.969170 4.792886 7.401151 4.297256 47 H 13.212223 11.100715 4.707231 11.247465 2.453508 48 H 10.526878 10.113329 6.344817 8.934449 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887317259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1624 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000542 -0.000002598 -0.000001775 2 9 0.000000370 -0.000001890 -0.000000337 3 9 -0.000000181 0.000001224 0.000000291 4 8 -0.000000287 0.000001225 0.000000493 5 7 0.000000097 -0.000000900 0.000002604 6 7 0.000000347 -0.000000165 -0.000001352 7 7 -0.000000143 0.000000297 0.000003210 8 7 -0.000000016 -0.000000782 0.000004523 9 7 -0.000000247 0.000001925 -0.000000576 10 6 -0.000000018 0.000000092 0.000000192 11 6 -0.000000009 -0.000000294 -0.000001366 12 6 0.000000132 -0.000001029 0.000001224 13 6 -0.000000064 0.000000375 0.000000145 14 6 -0.000000084 0.000000884 -0.000002320 15 6 0.000000099 -0.000000962 -0.000001227 16 6 -0.000000008 -0.000000604 -0.000000182 17 6 -0.000000269 0.000001648 0.000000549 18 6 0.000000139 -0.000001030 -0.000001371 19 6 0.000000196 -0.000000348 0.000000019 20 6 -0.000000398 0.000001971 0.000000520 21 6 0.000000244 -0.000001521 0.000003337 22 6 0.000000516 -0.000002335 -0.000001744 23 6 -0.000000253 0.000000954 0.000000195 24 6 0.000000085 -0.000000408 -0.000001223 25 6 -0.000000212 0.000000328 0.000004371 26 6 0.000000192 -0.000001183 -0.000001435 27 6 -0.000000165 0.000000929 -0.000000761 28 6 0.000000200 -0.000000595 -0.000001172 29 6 -0.000000385 0.000001546 -0.000000682 30 6 -0.000000117 0.000000799 -0.000000865 31 6 -0.000000258 0.000001398 -0.000000669 32 1 0.000000254 -0.000001093 -0.000001670 33 1 0.000000170 -0.000001207 0.000001191 34 1 0.000000383 -0.000002021 0.000000819 35 1 -0.000000243 0.000001697 -0.000002029 36 1 -0.000000168 0.000001312 -0.000002286 37 1 -0.000000015 0.000000582 -0.000003343 38 1 -0.000000260 0.000001280 0.000001526 39 1 -0.000000462 0.000002448 0.000000663 40 1 0.000000195 -0.000001147 -0.000000297 41 1 -0.000000575 0.000002987 0.000000713 42 1 0.000000377 -0.000002434 0.000003035 43 1 0.000000602 -0.000003175 -0.000001878 44 1 -0.000000322 0.000001039 0.000005128 45 1 0.000000451 -0.000002182 -0.000001819 46 1 -0.000000230 0.000001508 -0.000000583 47 1 0.000000255 -0.000001134 -0.000001487 48 1 -0.000000457 0.000002589 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005128 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000029 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -2.91D-11 DEPred=-3.51D-11 R= 8.30D-01 Trust test= 8.30D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00202 0.00287 0.00347 0.00506 Eigenvalues --- 0.00585 0.00975 0.01307 0.01480 0.01490 Eigenvalues --- 0.01794 0.01902 0.01942 0.02051 0.02062 Eigenvalues --- 0.02125 0.02132 0.02156 0.02160 0.02171 Eigenvalues --- 0.02177 0.02189 0.02202 0.02210 0.02230 Eigenvalues --- 0.02239 0.02260 0.02267 0.02287 0.02464 Eigenvalues --- 0.02505 0.02680 0.02907 0.03807 0.03950 Eigenvalues --- 0.04787 0.04926 0.05424 0.05595 0.05683 Eigenvalues --- 0.05720 0.05859 0.06074 0.06633 0.06946 Eigenvalues --- 0.07428 0.08134 0.08509 0.09289 0.12309 Eigenvalues --- 0.14353 0.14699 0.15721 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16040 0.16104 0.16135 0.16888 0.17304 Eigenvalues --- 0.17737 0.18808 0.20086 0.21897 0.22021 Eigenvalues --- 0.22589 0.22720 0.23417 0.23679 0.24105 Eigenvalues --- 0.24184 0.24613 0.24766 0.24952 0.25024 Eigenvalues --- 0.25122 0.25701 0.25826 0.26238 0.26875 Eigenvalues --- 0.27431 0.28389 0.29104 0.29519 0.30628 Eigenvalues --- 0.31867 0.32834 0.33176 0.34438 0.34484 Eigenvalues --- 0.34495 0.34540 0.34805 0.34951 0.35321 Eigenvalues --- 0.35396 0.35412 0.35446 0.35477 0.35527 Eigenvalues --- 0.35550 0.35620 0.35729 0.35994 0.36037 Eigenvalues --- 0.36243 0.41330 0.41717 0.42260 0.42377 Eigenvalues --- 0.42932 0.44293 0.44913 0.45510 0.46239 Eigenvalues --- 0.46633 0.46787 0.47361 0.47479 0.47568 Eigenvalues --- 0.47996 0.48777 0.49054 0.49854 0.51849 Eigenvalues --- 0.53082 0.53938 0.55783 0.56614 0.61131 Eigenvalues --- 0.64298 0.66026 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.78045210D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84632 0.15368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 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-0.00000 0.00000 3.14088 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00000 0.00000 0.01135 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13082 -0.00000 0.00000 0.00000 0.00000 -3.13082 D105 3.13781 -0.00000 -0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D108 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D109 -0.00209 0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13287 0.00000 -0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.553489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718965 2.571744 2 9 0 -3.568844 -1.114859 1.743987 3 9 0 -7.012118 -1.112376 -1.424072 4 8 0 -0.871094 0.270600 -1.266946 5 7 0 -2.118240 2.042419 0.710868 6 7 0 1.546816 -1.022801 0.238441 7 7 0 -1.809853 2.736454 -0.406756 8 7 0 -3.471548 3.764282 0.718429 9 7 0 8.643697 0.965891 -1.664654 10 6 0 -1.558201 -0.216473 -0.142143 11 6 0 -0.888705 -1.568578 0.262975 12 6 0 -1.428079 0.804232 1.013334 13 6 0 -3.036805 -0.461682 -0.473975 14 6 0 -0.805903 -2.525834 -0.929182 15 6 0 0.475536 -1.388873 0.874227 16 6 0 -3.968699 -0.894935 0.470493 17 6 0 -3.518007 -0.261967 -1.770235 18 6 0 2.648906 -0.973438 1.062968 19 6 0 -5.305007 -1.120565 0.183594 20 6 0 -4.850696 -0.475134 -2.109713 21 6 0 -3.110336 2.667037 1.364974 22 6 0 2.401549 -1.319450 2.369138 23 6 0 -5.723649 -0.901301 -1.120642 24 6 0 3.943668 -0.566211 0.497775 25 6 0 -2.651647 3.756993 -0.358256 26 6 0 5.123777 -0.594217 1.256810 27 6 0 4.009803 -0.135879 -0.835939 28 6 0 6.332518 -0.201157 0.706593 29 6 0 5.213767 0.258894 -1.397555 30 6 0 6.385032 0.229473 -0.627706 31 6 0 7.630003 0.635318 -1.199664 32 1 0 -1.532182 -2.011894 1.029119 33 1 0 -0.368553 1.026914 1.163411 34 1 0 -1.846965 0.412245 1.940023 35 1 0 -0.149327 -2.116100 -1.698020 36 1 0 -1.796413 -2.689605 -1.361291 37 1 0 -0.407169 -3.491261 -0.606812 38 1 0 -1.060913 1.227200 -1.329416 39 1 0 -2.812354 0.062949 -2.526415 40 1 0 -5.990990 -1.455101 0.952556 41 1 0 -5.211082 -0.316750 -3.119858 42 1 0 -3.525287 2.297388 2.292379 43 1 0 3.084631 -1.357237 3.205628 44 1 0 -2.664876 4.518210 -1.126275 45 1 0 5.105356 -0.931763 2.287790 46 1 0 3.098871 -0.115033 -1.423460 47 1 0 7.238928 -0.227712 1.301944 48 1 0 5.253798 0.591466 -2.429436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437280 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617028 4.273531 6.296784 0.000000 5 N 5.082223 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719365 3.128157 4.801187 7 N 5.938629 4.748932 6.550725 2.775181 1.351247 8 N 7.163062 4.986708 6.395917 4.786428 2.190048 9 N 9.353603 12.848910 15.794987 9.548447 11.073450 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678668 2.966418 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095183 6.384347 2.817513 5.028015 15 C 1.750721 4.145910 7.837321 3.025209 4.304431 16 C 5.229351 1.352789 3.591526 3.737957 3.479947 17 C 6.259280 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256532 9.976977 4.400742 5.651995 19 C 6.534991 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965217 3.828397 6.106280 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143886 5.872012 23 C 7.496053 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634913 11.136474 5.195809 6.602810 25 C 7.080390 5.384758 6.622721 4.018834 2.089812 26 C 4.705028 8.721815 12.439276 6.561687 7.726365 27 C 4.975405 8.065377 11.080713 4.916721 6.685096 28 C 6.079799 9.997400 13.544349 7.483946 8.743510 29 C 6.293330 9.428188 12.302575 6.086274 7.834841 30 C 6.767832 10.320455 13.487713 7.284345 8.796828 31 C 8.192768 11.710780 14.747763 8.509183 10.032861 32 H 2.768925 2.337455 6.070995 3.304351 4.108796 33 H 3.281924 3.894370 7.443695 2.594455 2.073030 34 H 3.417235 2.309836 6.349836 3.355151 2.059583 35 H 4.381172 4.954088 6.941211 2.530436 5.193519 36 H 4.784079 3.906928 5.449328 3.102891 5.175855 37 H 3.818349 4.601057 7.067698 3.847415 5.940174 38 H 5.212760 4.606600 6.395266 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936276 2.570783 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755392 5.459470 42 H 5.871480 3.456308 6.131598 4.880718 2.132127 43 H 2.447495 6.816440 11.110285 6.188823 6.697116 44 H 8.014283 6.386472 7.119740 4.612985 3.131045 45 H 4.436512 8.693158 12.674531 7.056896 7.969491 46 H 4.904954 7.449214 10.160059 3.991720 6.035578 47 H 6.779533 10.853126 14.536372 8.521735 9.646733 48 H 7.116722 9.907977 12.424433 6.242487 8.143323 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952016 2.254707 0.000000 9 N 7.611990 10.676792 12.660538 0.000000 10 C 3.230501 2.975420 4.499765 10.382425 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576102 2.428145 3.608965 10.422976 1.547222 13 C 4.672470 3.426077 4.412437 11.827502 1.535093 14 C 3.026176 5.382612 7.027506 10.100891 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926486 2.578010 17 C 5.501461 3.710444 4.733529 12.223985 2.548253 18 C 1.377274 5.983637 7.747558 6.865744 4.441288 19 C 6.852740 5.238436 5.244936 14.224474 3.868080 20 C 6.836807 4.739313 5.279497 13.578412 3.844316 21 C 6.047565 2.198887 1.323798 12.256828 3.604879 22 C 2.314830 6.472391 7.941187 7.775517 4.816920 23 C 7.397400 5.390797 5.497436 14.498378 4.333290 24 C 2.453697 6.695429 8.589953 5.395711 5.549989 25 C 6.389802 1.323809 1.353345 11.708190 4.126834 26 C 3.743716 7.869945 9.652252 4.833087 6.837294 27 C 2.829705 6.504066 8.578923 4.834629 5.611641 28 C 4.878239 8.727388 10.575659 3.510892 7.936249 29 C 4.214944 7.513402 9.602074 3.512208 6.903737 30 C 5.072153 8.572625 10.557420 2.592130 7.970545 31 C 6.467045 9.703316 11.692473 1.163215 9.288002 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953901 2.732269 4.161703 9.445757 2.160033 34 H 4.058631 3.303134 3.920167 11.106494 2.194103 35 H 2.796800 5.288854 7.173233 9.317566 2.830947 36 H 4.063811 5.509395 6.984553 11.065738 2.767571 37 H 3.259725 6.386860 7.986839 10.144132 3.502147 38 H 3.784301 1.920952 4.054826 9.713914 1.934193 39 H 5.275002 3.556063 4.966227 11.523846 2.708455 40 H 7.583889 6.074436 5.800376 15.062704 4.730982 41 H 7.579305 5.315198 5.866281 13.989913 4.713850 42 H 6.400667 3.228130 2.152204 12.865270 4.014451 43 H 3.358708 7.332366 8.683294 7.747244 5.836506 44 H 7.092503 2.103195 2.149898 11.865608 4.960893 45 H 4.107472 8.278677 9.903485 5.634071 7.128759 46 H 2.448435 5.767168 7.925098 5.654349 4.831189 47 H 5.844942 9.674004 11.445121 3.492674 8.914875 48 H 4.844083 7.654238 9.803442 3.495211 7.231031 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823898 4.489789 17 C 3.571330 3.640445 1.397044 3.631524 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908206 2.534499 3.629880 6.126947 5.435965 22 C 3.914558 4.584134 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567727 7.048563 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171469 6.703861 8.343158 6.608389 4.731172 27 C 5.220691 5.820153 7.063416 5.376951 4.121371 28 C 7.362928 7.831460 9.447002 7.683550 5.978546 29 C 6.583098 7.086882 8.333317 6.649098 5.506992 30 C 7.545432 8.004253 9.448404 7.706630 6.308485 31 C 8.919913 9.326025 10.747596 9.012799 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644008 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629704 5.714104 3.427708 5.393025 7.031343 42 H 5.100563 2.874674 3.937486 6.406011 5.621945 43 H 4.948866 5.462843 7.198158 5.796423 3.499115 44 H 6.491054 4.461079 5.036184 7.287879 6.982680 45 H 6.358788 6.879222 8.610640 6.916137 4.862339 46 H 4.567014 5.222671 6.218377 4.615575 3.712670 47 H 8.302758 8.732995 10.430691 8.659018 6.875660 48 H 7.045936 7.519669 8.582951 6.977700 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823785 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771543 4.309849 6.820054 4.534112 4.997554 22 C 6.660715 7.300262 1.373678 8.012938 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804680 1.470268 9.270600 9.173230 25 C 4.905292 4.346988 7.245186 5.578933 5.080779 26 C 9.131366 9.162632 2.511249 10.497065 10.527952 27 C 8.120309 7.586615 2.481812 9.422035 8.958015 28 C 10.327253 10.157324 3.780532 11.685497 11.535637 29 C 9.441324 8.755230 3.761825 10.726022 10.116293 30 C 10.472348 9.980835 4.273641 11.795669 11.354928 31 C 11.817825 11.198607 5.702537 13.126729 12.563007 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621678 5.471772 5.749704 34 H 2.893094 4.124677 4.785624 4.170444 5.119590 35 H 4.558650 3.845910 4.093756 5.577867 4.996512 36 H 3.360818 3.004088 5.346318 4.142317 3.846124 37 H 4.537178 4.632408 4.297347 5.498523 5.576797 38 H 4.024717 2.906760 4.932450 5.080702 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927860 3.401138 1.084138 42 H 3.702271 4.801582 7.094393 4.392810 5.368613 43 H 7.579192 8.339883 2.219944 8.920467 9.591682 44 H 5.792388 4.898225 7.949041 6.362533 5.538812 45 H 9.254318 9.553983 2.745191 10.622568 10.893554 46 H 7.358386 6.627587 2.668642 8.615038 7.987254 47 H 11.258214 11.187095 4.656342 12.625300 12.564220 48 H 9.781279 8.837842 4.629392 11.011237 10.165661 21 22 23 24 25 21 C 0.000000 22 C 6.876141 0.000000 23 C 5.073532 8.852811 0.000000 24 C 7.808003 2.539193 9.807578 0.000000 25 C 2.089958 7.664447 5.631885 7.932280 0.000000 26 C 8.857093 3.028822 11.109151 1.403415 9.055313 27 C 7.962207 3.776220 9.767651 1.402980 7.730301 28 C 9.890779 4.412160 12.213933 2.425587 9.875024 29 C 9.095131 4.958600 11.002263 2.426154 8.670731 30 C 10.003724 5.219997 12.171351 2.803583 9.704513 31 C 11.227650 6.625269 13.442003 4.232497 10.777994 32 H 4.949320 4.213001 4.839760 5.688345 6.038052 33 H 3.201251 3.825267 6.132859 4.645037 3.870572 34 H 2.647806 4.607905 5.110944 6.047222 4.137263 35 H 6.405303 4.866559 5.734297 4.896559 6.523020 36 H 6.152441 5.780685 4.321936 6.396363 6.579980 37 H 7.008544 4.632704 5.936065 5.357782 7.591881 38 H 3.678723 5.670395 5.129835 5.621458 3.142203 39 H 4.691798 7.284384 3.373665 7.428688 4.286338 40 H 5.045818 8.512334 2.162479 9.984708 6.327351 41 H 5.781854 9.438572 2.145062 9.846774 5.547299 42 H 1.081159 6.943688 5.168474 8.197933 3.149533 43 H 7.613173 1.080622 9.823964 2.948921 8.471216 44 H 3.135538 8.483210 6.223120 8.494806 1.081424 45 H 9.016682 2.732671 11.352783 2.165017 9.442303 46 H 7.353199 4.039887 8.862661 2.146716 7.013965 47 H 10.746665 5.072576 13.204205 3.408813 10.791553 48 H 9.416171 5.900274 11.155520 3.409577 8.763927 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809071 6.140967 8.076900 7.520176 8.393514 33 H 5.727344 4.951715 6.827972 6.189563 7.032419 34 H 7.076086 6.504471 8.294671 7.811330 8.625104 35 H 6.233200 4.686451 7.173806 5.873130 7.024609 36 H 7.689872 6.364720 8.749174 7.605102 8.717523 37 H 6.515928 5.551643 7.614014 6.803224 7.744566 38 H 6.946691 5.273866 7.800537 6.349320 7.545194 39 H 8.816282 7.031292 9.703133 8.107486 9.392802 40 H 11.152208 10.244751 12.389582 11.576156 12.589716 41 H 11.226821 9.501248 12.161817 10.581831 11.873459 42 H 9.178240 8.513797 10.292414 9.702687 10.536488 43 H 2.922021 4.322259 4.257989 5.323006 5.301391 44 H 9.616607 8.142247 10.323998 8.960378 10.027097 45 H 1.084986 3.404607 2.130703 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349513 3.256750 0.000000 34 H 9.986006 2.608694 1.779508 0.000000 35 H 8.266597 3.059483 4.256099 4.744456 0.000000 36 H 9.996927 2.498634 4.714384 4.530200 1.776285 37 H 9.054074 2.475975 4.852740 4.878191 1.774342 38 H 8.712014 4.034416 2.594931 3.459951 3.484898 39 H 10.541854 4.311106 4.529482 4.582908 3.539238 40 H 13.947522 4.494091 6.149525 4.651346 6.448838 41 H 13.018718 5.798433 6.603175 6.119731 5.557035 42 H 11.806665 4.913065 3.585198 2.548467 6.840999 43 H 6.636059 5.145943 4.666830 5.390126 5.922847 44 H 11.003035 6.969288 4.764967 5.189423 7.118212 45 H 4.581694 6.841627 5.921513 7.089575 6.700823 46 H 4.598290 5.573139 4.474256 6.004360 3.824976 47 H 2.675034 8.954893 7.711487 9.130725 8.194639 48 H 2.675931 8.049137 6.686478 8.339372 6.087663 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818030 0.000000 39 H 3.156930 4.701298 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514750 6.282555 4.776334 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359269 4.685722 43 H 6.815904 5.592980 6.665694 8.345518 9.351621 44 H 7.263750 8.337788 3.666703 4.672418 7.145979 45 H 8.002513 6.731842 7.467810 9.319665 11.188639 46 H 5.531373 4.935398 4.371983 6.015876 9.490354 47 H 9.736073 8.529766 8.827694 10.759604 13.291324 48 H 7.849321 7.213679 6.441256 8.084030 11.919378 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607978 0.000000 44 H 5.816732 4.166479 9.292098 0.000000 45 H 11.664038 9.214958 2.259820 10.086355 0.000000 46 H 8.483735 7.969109 4.792884 7.401083 4.297256 47 H 13.212229 11.100694 4.707231 11.247460 2.453509 48 H 10.526882 10.113261 6.344815 8.934369 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891499907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3437 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3454 3149. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 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 0.000000515 -0.000002563 -0.000001740 2 9 0.000000367 -0.000001887 -0.000000338 3 9 -0.000000256 0.000001223 0.000000243 4 8 -0.000000178 0.000001208 0.000000524 5 7 0.000000055 -0.000000721 0.000002479 6 7 0.000000110 -0.000000215 -0.000001147 7 7 -0.000000104 0.000000350 0.000003145 8 7 0.000000046 -0.000000904 0.000004493 9 7 -0.000000370 0.000001888 -0.000000524 10 6 -0.000000019 0.000000088 0.000000142 11 6 0.000000108 -0.000000330 -0.000001348 12 6 0.000000202 -0.000001104 0.000001102 13 6 -0.000000084 0.000000349 0.000000255 14 6 -0.000000120 0.000000883 -0.000002326 15 6 0.000000170 -0.000000873 -0.000001453 16 6 0.000000094 -0.000000597 -0.000000138 17 6 -0.000000331 0.000001691 0.000000448 18 6 0.000000316 -0.000000994 -0.000001363 19 6 0.000000029 -0.000000348 -0.000000121 20 6 -0.000000421 0.000001961 0.000000499 21 6 0.000000121 -0.000001429 0.000003365 22 6 0.000000485 -0.000002337 -0.000001775 23 6 -0.000000106 0.000000936 0.000000324 24 6 0.000000097 -0.000000408 -0.000001230 25 6 -0.000000164 0.000000216 0.000004488 26 6 0.000000076 -0.000001139 -0.000001533 27 6 -0.000000168 0.000000871 -0.000000634 28 6 0.000000071 -0.000000623 -0.000001064 29 6 -0.000000482 0.000001502 -0.000000692 30 6 -0.000000172 0.000000778 -0.000000870 31 6 0.000000061 0.000001489 -0.000000809 32 1 0.000000259 -0.000001123 -0.000001629 33 1 0.000000213 -0.000001220 0.000001203 34 1 0.000000321 -0.000002034 0.000000864 35 1 -0.000000255 0.000001690 -0.000002014 36 1 -0.000000177 0.000001300 -0.000002296 37 1 -0.000000013 0.000000576 -0.000003366 38 1 -0.000000302 0.000001331 0.000001520 39 1 -0.000000460 0.000002467 0.000000672 40 1 0.000000244 -0.000001151 -0.000000267 41 1 -0.000000561 0.000002987 0.000000738 42 1 0.000000339 -0.000002432 0.000003089 43 1 0.000000617 -0.000003178 -0.000001866 44 1 -0.000000331 0.000001031 0.000005161 45 1 0.000000486 -0.000002164 -0.000001800 46 1 -0.000000220 0.000001492 -0.000000620 47 1 0.000000313 -0.000001109 -0.000001469 48 1 -0.000000422 0.000002572 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005161 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000045 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 39 DE= 3.73D-11 DEPred=-3.55D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00165 0.00268 0.00345 0.00507 Eigenvalues --- 0.00575 0.00979 0.01297 0.01474 0.01496 Eigenvalues --- 0.01795 0.01904 0.01946 0.02052 0.02062 Eigenvalues --- 0.02125 0.02131 0.02159 0.02159 0.02173 Eigenvalues --- 0.02176 0.02190 0.02202 0.02211 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02464 Eigenvalues --- 0.02505 0.02677 0.02908 0.03809 0.03970 Eigenvalues --- 0.04845 0.04944 0.05429 0.05599 0.05684 Eigenvalues --- 0.05726 0.05860 0.06099 0.06642 0.06960 Eigenvalues --- 0.07436 0.08186 0.08534 0.09294 0.12336 Eigenvalues --- 0.14609 0.14938 0.15680 0.15965 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16036 0.16089 0.16129 0.16888 0.17415 Eigenvalues --- 0.17756 0.18825 0.19991 0.21940 0.22106 Eigenvalues --- 0.22680 0.22724 0.23380 0.23741 0.24101 Eigenvalues --- 0.24183 0.24609 0.24742 0.24951 0.25016 Eigenvalues --- 0.25128 0.25674 0.25823 0.26328 0.26899 Eigenvalues --- 0.27399 0.28363 0.29155 0.29528 0.30848 Eigenvalues --- 0.31945 0.32774 0.33163 0.34434 0.34473 Eigenvalues --- 0.34497 0.34540 0.34805 0.34947 0.35342 Eigenvalues --- 0.35398 0.35407 0.35448 0.35481 0.35533 Eigenvalues --- 0.35552 0.35624 0.35695 0.35990 0.36064 Eigenvalues --- 0.36211 0.41249 0.41705 0.42339 0.42431 Eigenvalues --- 0.42955 0.44503 0.44909 0.45511 0.46273 Eigenvalues --- 0.46589 0.46773 0.47345 0.47498 0.47551 Eigenvalues --- 0.47922 0.48752 0.49095 0.49864 0.51804 Eigenvalues --- 0.53091 0.54021 0.55842 0.56642 0.61086 Eigenvalues --- 0.63915 0.66187 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.63564093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25849 0.74151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 -0.00000 2.04360 R43 2.61732 0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 0.00000 0.00000 -0.00000 0.00000 1.92012 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 0.00000 -0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 -0.00000 0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 0.00000 2.12144 A53 2.09479 0.00000 -0.00000 0.00000 -0.00000 2.09479 A54 1.92764 -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 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.217887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748486 -1.718944 2.571748 2 9 0 -3.568847 -1.114870 1.743981 3 9 0 -7.012112 -1.112384 -1.424089 4 8 0 -0.871093 0.270614 -1.266937 5 7 0 -2.118253 2.042420 0.710881 6 7 0 1.546819 -1.022797 0.238441 7 7 0 -1.809863 2.736462 -0.406737 8 7 0 -3.471573 3.764273 0.718443 9 7 0 8.643707 0.965854 -1.664670 10 6 0 -1.558202 -0.216466 -0.142138 11 6 0 -0.888702 -1.568571 0.262976 12 6 0 -1.428088 0.804234 1.013344 13 6 0 -3.036804 -0.461679 -0.473976 14 6 0 -0.805898 -2.525823 -0.929184 15 6 0 0.475539 -1.388863 0.874228 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518003 -0.261959 -1.770237 18 6 0 2.648909 -0.973429 1.062968 19 6 0 -5.305005 -1.120574 0.183582 20 6 0 -4.850690 -0.475129 -2.109720 21 6 0 -3.110358 2.667027 1.364984 22 6 0 2.401551 -1.319432 2.369141 23 6 0 -5.723644 -0.901305 -1.120654 24 6 0 3.943673 -0.566210 0.497773 25 6 0 -2.651665 3.756996 -0.358237 26 6 0 5.123778 -0.594199 1.256813 27 6 0 4.009812 -0.135904 -0.835949 28 6 0 6.332521 -0.201149 0.706593 29 6 0 5.213777 0.258860 -1.397569 30 6 0 6.385039 0.229455 -0.627715 31 6 0 7.630012 0.635290 -1.199677 32 1 0 -1.532178 -2.011891 1.029119 33 1 0 -0.368563 1.026920 1.163425 34 1 0 -1.846975 0.412241 1.940030 35 1 0 -0.149324 -2.116084 -1.698022 36 1 0 -1.796407 -2.689597 -1.361292 37 1 0 -0.407160 -3.491250 -0.606817 38 1 0 -1.060915 1.227214 -1.329403 39 1 0 -2.812349 0.062964 -2.526412 40 1 0 -5.990990 -1.455117 0.952541 41 1 0 -5.211073 -0.316741 -3.119865 42 1 0 -3.525313 2.297370 2.292384 43 1 0 3.084631 -1.357215 3.205631 44 1 0 -2.664894 4.518217 -1.126252 45 1 0 5.105355 -0.931724 2.287799 46 1 0 3.098882 -0.115070 -1.423475 47 1 0 7.238928 -0.227690 1.301948 48 1 0 5.253812 0.591411 -2.429456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437281 0.000000 3 F 8.749943 4.678969 0.000000 4 O 4.617020 4.273531 6.296785 0.000000 5 N 5.082212 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333401 8.719365 3.128158 4.801198 7 N 5.938616 4.748933 6.550726 2.775182 1.351247 8 N 7.163051 4.986705 6.395908 4.786427 2.190048 9 N 9.353603 12.848922 15.794987 9.548454 11.073483 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678658 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918584 14 C 3.914548 4.095178 6.384343 2.817515 5.028015 15 C 1.750722 4.145913 7.837322 3.025206 4.304432 16 C 5.229351 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256538 9.976977 4.400740 5.652003 19 C 6.534993 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828393 6.106272 4.205248 1.342482 22 C 1.712683 6.006523 10.151281 5.143880 5.872010 23 C 7.496054 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634921 11.136475 5.195810 6.602826 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721821 12.439276 6.561684 7.726372 27 C 4.975406 8.065388 11.080714 4.916730 6.685129 28 C 6.079799 9.997407 13.544349 7.483945 8.743524 29 C 6.293330 9.428200 12.302576 6.086283 7.834878 30 C 6.767832 10.320465 13.487713 7.284350 8.796855 31 C 8.192769 11.710791 14.747763 8.509189 10.032892 32 H 2.768926 2.337455 6.070998 3.304351 4.108795 33 H 3.281910 3.894371 7.443695 2.594454 2.073030 34 H 3.417226 2.309837 6.349836 3.355151 2.059582 35 H 4.381177 4.954084 6.941204 2.530438 5.193520 36 H 4.784083 3.906921 5.449323 3.102896 5.175855 37 H 3.818358 4.601054 7.067696 3.847417 5.940174 38 H 5.212750 4.606600 6.395266 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936279 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459468 42 H 5.871472 3.456302 6.131588 4.880716 2.132128 43 H 2.447495 6.816445 11.110287 6.188816 6.697112 44 H 8.014270 6.386472 7.119738 4.612986 3.131045 45 H 4.436513 8.693161 12.674531 7.056889 7.969486 46 H 4.904954 7.449227 10.160060 3.991736 6.035622 47 H 6.779533 10.853133 14.536372 8.521732 9.646741 48 H 7.116722 9.907990 12.424434 6.242501 8.143371 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952028 2.254707 0.000000 9 N 7.611990 10.676824 12.660584 0.000000 10 C 3.230506 2.975421 4.499763 10.382434 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576113 2.428145 3.608965 10.423000 1.547222 13 C 4.672472 3.426078 4.412433 11.827508 1.535093 14 C 3.026171 5.382615 7.027504 10.100880 2.553142 15 C 1.298411 4.886945 6.492978 8.871847 2.558049 16 C 5.521878 4.314763 4.692216 12.926494 2.578010 17 C 5.501462 3.710445 4.733522 12.223987 2.548253 18 C 1.377274 5.983642 7.747568 6.865744 4.441290 19 C 6.852742 5.238437 5.244929 14.224479 3.868080 20 C 6.836807 4.739314 5.279489 13.578411 3.844316 21 C 6.047578 2.198887 1.323798 12.256869 3.604877 22 C 2.314830 6.472386 7.941186 7.775518 4.816918 23 C 7.397401 5.390798 5.497428 14.498380 4.333290 24 C 2.453697 6.695443 8.589974 5.395712 5.549994 25 C 6.389813 1.323809 1.353345 11.708231 4.126834 26 C 3.743717 7.869948 9.652263 4.833087 6.837295 27 C 2.829704 6.504100 8.578964 4.834629 5.611652 28 C 4.878239 8.727399 10.575679 3.510892 7.936252 29 C 4.214944 7.513440 9.602121 3.512208 6.903748 30 C 5.072153 8.572651 10.557456 2.592130 7.970553 31 C 6.467045 9.703346 11.692515 1.163215 9.288011 32 H 3.329219 4.968465 6.100970 10.939475 2.143845 33 H 2.953916 2.732268 4.161704 9.445786 2.160034 34 H 4.058642 3.303134 3.920167 11.106519 2.194103 35 H 2.796796 5.288857 7.173231 9.317556 2.830947 36 H 4.063808 5.509399 6.984549 11.065729 2.767572 37 H 3.259717 6.386862 7.986836 10.144113 3.502147 38 H 3.784305 1.920954 4.054826 9.713929 1.934194 39 H 5.275001 3.556064 4.966221 11.523846 2.708455 40 H 7.583891 6.074437 5.800370 15.062710 4.730981 41 H 7.579304 5.315199 5.866272 13.989910 4.713850 42 H 6.400681 3.228130 2.152204 12.865312 4.014448 43 H 3.358708 7.332358 8.683292 7.747245 5.836503 44 H 7.092513 2.103195 2.149898 11.865649 4.960894 45 H 4.107473 8.278668 9.903482 5.634071 7.128757 46 H 2.448434 5.767215 7.925149 5.654349 4.831204 47 H 5.844942 9.674008 11.445134 3.492674 8.914876 48 H 4.844082 7.654289 9.803502 3.495211 7.231045 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823894 4.489790 17 C 3.571331 3.640444 1.397044 3.631523 4.920516 18 C 3.675442 4.447971 5.911972 4.279519 2.220753 19 C 4.439678 4.407253 2.451788 4.843030 5.827835 20 C 4.745803 4.806715 2.442544 4.686081 6.173133 21 C 4.908204 2.534498 3.629875 6.126944 5.435967 22 C 3.914558 4.584133 6.196350 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182658 6.530477 24 C 4.940820 5.567741 7.048566 5.332420 3.584192 25 C 5.644076 3.478100 4.237800 6.573176 6.146400 26 C 6.171469 6.703868 8.343159 6.608389 4.731172 27 C 5.220690 5.820180 7.063423 5.376938 4.121371 28 C 7.362928 7.831472 9.447004 7.683547 5.978546 29 C 6.583097 7.086910 8.333324 6.649085 5.506991 30 C 7.545432 8.004274 9.448409 7.706622 6.308485 31 C 8.919913 9.326048 10.747602 9.012790 7.719117 32 H 1.094335 2.818092 2.631796 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766661 1.089895 2.829639 4.236561 3.126337 35 H 2.166094 4.185093 3.545826 1.090911 2.745137 36 H 2.172297 4.240450 2.699913 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782922 3.749739 39 H 3.760719 3.872407 2.130288 3.644010 4.947965 40 H 5.149923 5.091997 3.427693 5.618939 6.467342 41 H 5.629705 5.714104 3.427708 5.393023 7.031343 42 H 5.100560 2.874674 3.937480 6.406006 5.621947 43 H 4.948866 5.462840 7.198157 5.796426 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358789 6.879219 8.610638 6.916143 4.862340 46 H 4.567013 5.222706 6.218386 4.615556 3.712669 47 H 8.302759 8.733002 10.430692 8.659018 6.875660 48 H 7.045934 7.519704 8.582961 6.977682 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644541 6.823784 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771537 4.309843 6.820065 4.534106 4.997546 22 C 6.660718 7.300260 1.373678 8.012940 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919245 7.804680 1.470268 9.270603 9.173229 25 C 4.905291 4.346985 7.245193 5.578931 5.080776 26 C 9.131369 9.162630 2.511249 10.497068 10.527950 27 C 8.120317 7.586618 2.481812 9.422040 8.958016 28 C 10.327257 10.157323 3.780532 11.685500 11.535636 29 C 9.441332 8.755233 3.761825 10.726027 10.116293 30 C 10.472355 9.980836 4.273641 11.795674 11.354928 31 C 11.817832 11.198608 5.702537 13.126734 12.563006 32 H 2.737934 3.852551 4.308252 3.967821 4.819385 33 H 4.139407 4.492945 3.621688 5.471772 5.749704 34 H 2.893094 4.124676 4.785634 4.170444 5.119590 35 H 4.558645 3.845906 4.093755 5.577860 4.996506 36 H 3.360812 3.004089 5.346317 4.142310 3.846122 37 H 4.537176 4.632408 4.297343 5.498520 5.576797 38 H 4.024718 2.906760 4.932450 5.080703 4.227205 39 H 3.352034 1.084124 6.616880 3.867580 2.148956 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165868 8.927858 3.401138 1.084138 42 H 3.702263 4.801574 7.094407 4.392801 5.368603 43 H 7.579194 8.339881 2.219944 8.920470 9.591682 44 H 5.792388 4.898223 7.949047 6.362532 5.538810 45 H 9.254319 9.553980 2.745192 10.622570 10.893552 46 H 7.358396 6.627592 2.668642 8.615044 7.987256 47 H 11.258218 11.187093 4.656342 12.625302 12.564218 48 H 9.781289 8.837847 4.629392 11.011244 10.165662 21 22 23 24 25 21 C 0.000000 22 C 6.876142 0.000000 23 C 5.073525 8.852812 0.000000 24 C 7.808023 2.539193 9.807579 0.000000 25 C 2.089958 7.664443 5.631883 7.932297 0.000000 26 C 8.857104 3.028821 11.109151 1.403415 9.055319 27 C 7.962245 3.776221 9.767654 1.402980 7.730339 28 C 9.890798 4.412160 12.213934 2.425587 9.875038 29 C 9.095174 4.958601 11.002265 2.426154 8.670775 30 C 10.003758 5.219998 12.171352 2.803583 9.704544 31 C 11.227689 6.625270 13.442005 4.232497 10.778031 32 H 4.949316 4.213001 4.839764 5.688344 6.038051 33 H 3.201253 3.825264 6.132859 4.645054 3.870572 34 H 2.647805 4.607906 5.110944 6.047237 4.137262 35 H 6.405301 4.866562 5.734290 4.896555 6.523021 36 H 6.152436 5.780686 4.321931 6.396359 6.579980 37 H 7.008542 4.632706 5.936063 5.357772 7.591881 38 H 3.678723 5.670388 5.129835 5.621462 3.142203 39 H 4.691793 7.284381 3.373665 7.428686 4.286335 40 H 5.045812 8.512338 2.162479 9.984713 6.327349 41 H 5.781847 9.438571 2.145062 9.846772 5.547296 42 H 1.081159 6.943692 5.168463 8.197955 3.149533 43 H 7.613173 1.080622 9.823966 2.948922 8.471210 44 H 3.135537 8.483205 6.223118 8.494822 1.081424 45 H 9.016680 2.732671 11.352783 2.165017 9.442296 46 H 7.353246 4.039887 8.862665 2.146716 7.014015 47 H 10.746678 5.072576 13.204205 3.408813 10.791560 48 H 9.416225 5.900275 11.155523 3.409577 8.763985 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809071 6.140965 8.076899 7.520175 8.393513 33 H 5.727352 4.951749 6.827985 6.189598 7.032445 34 H 7.076095 6.504497 8.294684 7.811358 8.625125 35 H 6.233201 4.686437 7.173804 5.873116 7.024601 36 H 7.689872 6.364708 8.749172 7.605090 8.717515 37 H 6.515926 5.551620 7.614008 6.803201 7.744550 38 H 6.946689 5.273884 7.800539 6.349340 7.545206 39 H 8.816279 7.031293 9.703130 8.107488 9.392801 40 H 11.152212 10.244757 12.389586 11.576162 12.589721 41 H 11.226818 9.501247 12.161814 10.581830 11.873456 42 H 9.178255 8.513835 10.292435 9.702730 10.536524 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616611 8.142285 10.324012 8.960423 10.027129 45 H 1.084986 3.404607 2.130702 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349541 3.256748 0.000000 34 H 9.986030 2.608692 1.779508 0.000000 35 H 8.266588 3.059483 4.256104 4.744457 0.000000 36 H 9.996918 2.498633 4.714386 4.530197 1.776285 37 H 9.054057 2.475975 4.852742 4.878190 1.774342 38 H 8.712027 4.034416 2.594930 3.459951 3.484899 39 H 10.541854 4.311109 4.529481 4.582908 3.539235 40 H 13.947528 4.494092 6.149525 4.651346 6.448831 41 H 13.018715 5.798437 6.603174 6.119731 5.557030 42 H 11.806705 4.913060 3.585200 2.548466 6.840996 43 H 6.636061 5.145943 4.666825 5.390127 5.922851 44 H 11.003072 6.969288 4.764967 5.189422 7.118213 45 H 4.581694 6.841628 5.921509 7.089575 6.700830 46 H 4.598290 5.573137 4.474301 6.004392 3.824954 47 H 2.675034 8.954893 7.711495 9.130734 8.194640 48 H 2.675931 8.049135 6.686521 8.339405 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818032 0.000000 39 H 3.156935 4.701300 2.419882 0.000000 40 H 4.946947 6.144639 6.058696 4.950903 0.000000 41 H 4.514750 6.282555 4.776334 2.500048 4.299844 42 H 6.419370 7.185845 4.509527 5.359262 4.685713 43 H 6.815905 5.592984 6.665686 8.345514 9.351625 44 H 7.263752 8.337789 3.666704 4.672415 7.145978 45 H 8.002519 6.731849 7.467801 9.319660 11.188642 46 H 5.531357 4.935367 4.372012 6.015880 9.490360 47 H 9.736073 8.529764 8.827693 10.759600 13.291328 48 H 7.849304 7.213649 6.441284 8.084034 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242420 0.000000 43 H 10.483950 7.607981 0.000000 44 H 5.816729 4.166479 9.292091 0.000000 45 H 11.664035 9.214960 2.259819 10.086345 0.000000 46 H 8.483735 7.969155 4.792885 7.401135 4.297256 47 H 13.212225 11.100711 4.707231 11.247466 2.453508 48 H 10.526881 10.113313 6.344816 8.934430 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888455016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002594 -0.000001817 2 9 0.000000364 -0.000001880 -0.000000373 3 9 -0.000000241 0.000001222 0.000000265 4 8 -0.000000251 0.000001248 0.000000522 5 7 0.000000125 -0.000000816 0.000002467 6 7 0.000000087 -0.000000199 -0.000001220 7 7 -0.000000207 0.000000318 0.000003228 8 7 0.000000041 -0.000000762 0.000004469 9 7 -0.000000325 0.000001912 -0.000000536 10 6 -0.000000005 0.000000081 0.000000149 11 6 0.000000101 -0.000000304 -0.000001324 12 6 0.000000140 -0.000001040 0.000001153 13 6 -0.000000073 0.000000368 0.000000190 14 6 -0.000000094 0.000000885 -0.000002321 15 6 0.000000179 -0.000000912 -0.000001371 16 6 0.000000082 -0.000000612 -0.000000078 17 6 -0.000000318 0.000001667 0.000000478 18 6 0.000000213 -0.000001022 -0.000001378 19 6 0.000000096 -0.000000348 -0.000000040 20 6 -0.000000403 0.000001965 0.000000509 21 6 0.000000213 -0.000001521 0.000003382 22 6 0.000000500 -0.000002351 -0.000001698 23 6 -0.000000158 0.000000963 0.000000212 24 6 0.000000108 -0.000000410 -0.000001232 25 6 -0.000000169 0.000000246 0.000004399 26 6 0.000000220 -0.000001149 -0.000001473 27 6 -0.000000129 0.000000924 -0.000000763 28 6 0.000000143 -0.000000567 -0.000001248 29 6 -0.000000301 0.000001529 -0.000000623 30 6 -0.000000130 0.000000798 -0.000000882 31 6 -0.000000236 0.000001395 -0.000000680 32 1 0.000000248 -0.000001109 -0.000001653 33 1 0.000000192 -0.000001211 0.000001197 34 1 0.000000346 -0.000002046 0.000000860 35 1 -0.000000255 0.000001690 -0.000002016 36 1 -0.000000177 0.000001306 -0.000002294 37 1 -0.000000017 0.000000584 -0.000003358 38 1 -0.000000271 0.000001282 0.000001525 39 1 -0.000000462 0.000002448 0.000000673 40 1 0.000000213 -0.000001147 -0.000000274 41 1 -0.000000561 0.000002982 0.000000740 42 1 0.000000342 -0.000002442 0.000003099 43 1 0.000000629 -0.000003175 -0.000001851 44 1 -0.000000333 0.000001035 0.000005151 45 1 0.000000461 -0.000002189 -0.000001797 46 1 -0.000000251 0.000001504 -0.000000602 47 1 0.000000258 -0.000001129 -0.000001485 48 1 -0.000000453 0.000002581 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005151 RMS 0.000001399 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 0.000000014 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 40 DE= -3.37D-11 DEPred=-1.22D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00221 0.00273 0.00348 0.00492 Eigenvalues --- 0.00562 0.00976 0.01292 0.01474 0.01494 Eigenvalues --- 0.01796 0.01891 0.01935 0.02051 0.02062 Eigenvalues --- 0.02125 0.02131 0.02156 0.02161 0.02172 Eigenvalues --- 0.02176 0.02188 0.02202 0.02210 0.02231 Eigenvalues --- 0.02239 0.02260 0.02267 0.02289 0.02467 Eigenvalues --- 0.02505 0.02684 0.02907 0.03812 0.03951 Eigenvalues --- 0.04763 0.04938 0.05430 0.05596 0.05685 Eigenvalues --- 0.05721 0.05856 0.06083 0.06644 0.06960 Eigenvalues --- 0.07414 0.08116 0.08529 0.09289 0.12180 Eigenvalues --- 0.14374 0.14721 0.15694 0.15964 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16034 0.16086 0.16123 0.16864 0.17388 Eigenvalues --- 0.17738 0.18765 0.20021 0.21922 0.22057 Eigenvalues --- 0.22585 0.22717 0.23372 0.23659 0.24100 Eigenvalues --- 0.24191 0.24610 0.24758 0.24952 0.25013 Eigenvalues --- 0.25109 0.25691 0.25825 0.26252 0.26900 Eigenvalues --- 0.27368 0.28374 0.29196 0.29532 0.30688 Eigenvalues --- 0.31979 0.32803 0.33346 0.34435 0.34477 Eigenvalues --- 0.34496 0.34541 0.34814 0.34902 0.35295 Eigenvalues --- 0.35397 0.35413 0.35441 0.35478 0.35529 Eigenvalues --- 0.35551 0.35625 0.35696 0.35978 0.36039 Eigenvalues --- 0.36250 0.41147 0.41629 0.42243 0.42353 Eigenvalues --- 0.42924 0.44363 0.44886 0.45525 0.46280 Eigenvalues --- 0.46631 0.46819 0.47346 0.47438 0.47566 Eigenvalues --- 0.47877 0.48765 0.49070 0.49952 0.51774 Eigenvalues --- 0.53078 0.53980 0.55755 0.56624 0.61191 Eigenvalues --- 0.63922 0.66328 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.76388086D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.13069137D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 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-0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.021645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718974 2.571740 2 9 0 -3.568842 -1.114861 1.743986 3 9 0 -7.012121 -1.112371 -1.424069 4 8 0 -0.871095 0.270600 -1.266948 5 7 0 -2.118237 2.042418 0.710869 6 7 0 1.546815 -1.022802 0.238439 7 7 0 -1.809851 2.736452 -0.406754 8 7 0 -3.471541 3.764283 0.718436 9 7 0 8.643695 0.965897 -1.664651 10 6 0 -1.558201 -0.216474 -0.142145 11 6 0 -0.888706 -1.568580 0.262971 12 6 0 -1.428077 0.804229 1.013334 13 6 0 -3.036806 -0.461682 -0.473975 14 6 0 -0.805904 -2.525834 -0.929187 15 6 0 0.475536 -1.388877 0.874224 16 6 0 -3.968699 -0.894935 0.470493 17 6 0 -3.518009 -0.261965 -1.770235 18 6 0 2.648905 -0.973441 1.062966 19 6 0 -5.305007 -1.120563 0.183596 20 6 0 -4.850699 -0.475130 -2.109712 21 6 0 -3.110330 2.667037 1.364979 22 6 0 2.401548 -1.319458 2.369135 23 6 0 -5.723651 -0.901297 -1.120640 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651643 3.756994 -0.358252 26 6 0 5.123772 -0.594197 1.256817 27 6 0 4.009806 -0.135897 -0.835945 28 6 0 6.332513 -0.201136 0.706600 29 6 0 5.213769 0.258877 -1.397560 30 6 0 6.385031 0.229476 -0.627704 31 6 0 7.630001 0.635322 -1.199662 32 1 0 -1.532183 -2.011897 1.029114 33 1 0 -0.368550 1.026909 1.163410 34 1 0 -1.846963 0.412242 1.940022 35 1 0 -0.149327 -2.116100 -1.698025 36 1 0 -1.796414 -2.689604 -1.361297 37 1 0 -0.407172 -3.491263 -0.606819 38 1 0 -1.060913 1.227200 -1.329417 39 1 0 -2.812357 0.062952 -2.526415 40 1 0 -5.990990 -1.455099 0.952558 41 1 0 -5.211085 -0.316744 -3.119856 42 1 0 -3.525279 2.297388 2.292384 43 1 0 3.084629 -1.357249 3.205625 44 1 0 -2.664872 4.518211 -1.126269 45 1 0 5.105349 -0.931726 2.287801 46 1 0 3.098876 -0.115066 -1.423471 47 1 0 7.238920 -0.227674 1.301957 48 1 0 5.253804 0.591435 -2.429445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617030 4.273531 6.296784 0.000000 5 N 5.082224 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333394 8.719366 3.128157 4.801184 7 N 5.938630 4.748932 6.550724 2.775181 1.351247 8 N 7.163062 4.986709 6.395919 4.786429 2.190048 9 N 9.353603 12.848908 15.794988 9.548447 11.073445 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678669 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914542 4.095184 6.384349 2.817512 5.028015 15 C 1.750721 4.145909 7.837321 3.025209 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256530 9.976976 4.400742 5.651992 19 C 6.534990 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965217 3.828398 6.106282 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143888 5.872011 23 C 7.496052 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634910 11.136475 5.195809 6.602805 25 C 7.080391 5.384759 6.622722 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561684 7.726350 27 C 4.975406 8.065377 11.080715 4.916726 6.685102 28 C 6.079799 9.997395 13.544348 7.483943 8.743496 29 C 6.293330 9.428188 12.302577 6.086277 7.834845 30 C 6.767832 10.320452 13.487713 7.284345 8.796823 31 C 8.192769 11.710777 14.747764 8.509183 10.032856 32 H 2.768924 2.337455 6.070994 3.304351 4.108797 33 H 3.281926 3.894370 7.443695 2.594455 2.073030 34 H 3.417235 2.309835 6.349835 3.355151 2.059583 35 H 4.381171 4.954089 6.941214 2.530436 5.193519 36 H 4.784079 3.906930 5.449330 3.102889 5.175855 37 H 3.818348 4.601057 7.067699 3.847415 5.940174 38 H 5.212762 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857473 40 H 6.936274 2.570783 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755392 5.459470 42 H 5.871479 3.456310 6.131602 4.880719 2.132128 43 H 2.447495 6.816438 11.110283 6.188825 6.697116 44 H 8.014285 6.386472 7.119741 4.612985 3.131045 45 H 4.436513 8.693150 12.674529 7.056891 7.969469 46 H 4.904954 7.449218 10.160063 3.991730 6.035596 47 H 6.779533 10.853119 14.536370 8.521730 9.646713 48 H 7.116722 9.907979 12.424437 6.242493 8.143335 6 7 8 9 10 6 N 0.000000 7 N 5.080893 0.000000 8 N 6.952013 2.254707 0.000000 9 N 7.611990 10.676787 12.660530 0.000000 10 C 3.230501 2.975419 4.499766 10.382423 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576099 2.428145 3.608965 10.422971 1.547222 13 C 4.672469 3.426077 4.412439 11.827502 1.535093 14 C 3.026177 5.382612 7.027508 10.100892 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314761 4.692223 12.926485 2.578010 17 C 5.501462 3.710444 4.733531 12.223986 2.548253 18 C 1.377274 5.983635 7.747554 6.865744 4.441287 19 C 6.852739 5.238435 5.244938 14.224473 3.868080 20 C 6.836808 4.739312 5.279500 13.578413 3.844316 21 C 6.047562 2.198887 1.323798 12.256820 3.604880 22 C 2.314830 6.472391 7.941184 7.775518 4.816920 23 C 7.397400 5.390796 5.497439 14.498379 4.333290 24 C 2.453698 6.695426 8.589947 5.395712 5.549988 25 C 6.389800 1.323809 1.353345 11.708184 4.126834 26 C 3.743717 7.869931 9.652234 4.833087 6.837290 27 C 2.829704 6.504075 8.578931 4.834629 5.611644 28 C 4.878239 8.727375 10.575641 3.510892 7.936245 29 C 4.214944 7.513409 9.602079 3.512208 6.903739 30 C 5.072153 8.572621 10.557413 2.592130 7.970544 31 C 6.467045 9.703312 11.692465 1.163215 9.288001 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953898 2.732270 4.161703 9.445751 2.160033 34 H 4.058628 3.303134 3.920167 11.106489 2.194103 35 H 2.796800 5.288854 7.173234 9.317568 2.830948 36 H 4.063812 5.509394 6.984554 11.065740 2.767571 37 H 3.259728 6.386859 7.986840 10.144135 3.502147 38 H 3.784301 1.920952 4.054827 9.713912 1.934193 39 H 5.275003 3.556063 4.966230 11.523848 2.708455 40 H 7.583888 6.074435 5.800378 15.062703 4.730982 41 H 7.579306 5.315198 5.866284 13.989915 4.713850 42 H 6.400664 3.228130 2.152204 12.865261 4.014453 43 H 3.358708 7.332367 8.683293 7.747245 5.836506 44 H 7.092501 2.103195 2.149898 11.865601 4.960894 45 H 4.107474 8.278656 9.903457 5.634071 7.128753 46 H 2.448433 5.767189 7.925119 5.654349 4.831196 47 H 5.844943 9.673985 11.445095 3.492674 8.914869 48 H 4.844082 7.654253 9.803457 3.495211 7.231035 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823900 4.489788 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447961 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629882 6.126948 5.435964 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567723 7.048562 5.332427 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171470 6.703850 8.343155 6.608396 4.731173 27 C 5.220691 5.820158 7.063419 5.376947 4.121371 28 C 7.362929 7.831450 9.446999 7.683556 5.978546 29 C 6.583097 7.086885 8.333319 6.649095 5.506991 30 C 7.545432 8.004249 9.448404 7.706632 6.308485 31 C 8.919913 9.326021 10.747596 9.012801 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618946 6.467339 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100564 2.874674 3.937489 6.406013 5.621943 43 H 4.948865 5.462843 7.198157 5.796423 3.499115 44 H 6.491054 4.461079 5.036185 7.287879 6.982680 45 H 6.358790 6.879205 8.610635 6.916149 4.862341 46 H 4.567012 5.222684 6.218382 4.615564 3.712669 47 H 8.302760 8.732981 10.430687 8.659026 6.875661 48 H 7.045934 7.519676 8.582955 6.977693 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823785 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771545 4.309852 6.820049 4.534114 4.997556 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804681 1.470268 9.270599 9.173230 25 C 4.905293 4.346989 7.245183 5.578934 5.080780 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120311 7.586619 2.481812 9.422036 8.958019 28 C 10.327249 10.157323 3.780532 11.685494 11.535637 29 C 9.441325 8.755233 3.761825 10.726023 10.116296 30 C 10.472347 9.980836 4.273641 11.795669 11.354930 31 C 11.817824 11.198608 5.702537 13.126728 12.563008 32 H 2.737932 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621674 5.471771 5.749704 34 H 2.893094 4.124676 4.785621 4.170443 5.119590 35 H 4.558652 3.845912 4.093757 5.577869 4.996515 36 H 3.360820 3.004088 5.346319 4.142320 3.846124 37 H 4.537179 4.632408 4.297350 5.498524 5.576798 38 H 4.024717 2.906759 4.932450 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702274 4.801585 7.094388 4.392814 5.368616 43 H 7.579190 8.339884 2.219944 8.920465 9.591682 44 H 5.792389 4.898226 7.949039 6.362534 5.538813 45 H 9.254313 9.553980 2.745192 10.622564 10.893552 46 H 7.358391 6.627593 2.668642 8.615042 7.987259 47 H 11.258209 11.187093 4.656342 12.625296 12.564219 48 H 9.781282 8.837847 4.629392 11.011240 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073535 8.852810 0.000000 24 C 7.807997 2.539193 9.807578 0.000000 25 C 2.089958 7.664447 5.631886 7.932276 0.000000 26 C 8.857075 3.028821 11.109149 1.403415 9.055296 27 C 7.962213 3.776221 9.767654 1.402980 7.730310 28 C 9.890762 4.412160 12.213932 2.425587 9.875007 29 C 9.095135 4.958601 11.002265 2.426154 8.670737 30 C 10.003717 5.219998 12.171351 2.803583 9.704507 31 C 11.227643 6.625270 13.442004 4.232497 10.777987 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825266 6.132859 4.645032 3.870572 34 H 2.647806 4.607903 5.110944 6.047218 4.137262 35 H 6.405304 4.866559 5.734300 4.896560 6.523021 36 H 6.152443 5.780685 4.321937 6.396365 6.579980 37 H 7.008545 4.632704 5.936066 5.357785 7.591881 38 H 3.678724 5.670397 5.129835 5.621457 3.142203 39 H 4.691801 7.284385 3.373665 7.428689 4.286339 40 H 5.045820 8.512332 2.162479 9.984707 6.327351 41 H 5.781857 9.438572 2.145062 9.846775 5.547301 42 H 1.081159 6.943684 5.168477 8.197926 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471217 44 H 3.135537 8.483210 6.223120 8.494802 1.081424 45 H 9.016655 2.732671 11.352781 2.165017 9.442278 46 H 7.353217 4.039887 8.862666 2.146716 7.013987 47 H 10.746641 5.072576 13.204203 3.408813 10.791529 48 H 9.416183 5.900275 11.155524 3.409577 8.763943 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140966 8.076901 7.520176 8.393514 33 H 5.727330 4.951720 6.827959 6.189566 7.032414 34 H 7.076074 6.504474 8.294660 7.811332 8.625099 35 H 6.233206 4.686446 7.173811 5.873125 7.024610 36 H 7.689878 6.364715 8.749179 7.605099 8.717524 37 H 6.515940 5.551637 7.614024 6.803220 7.744569 38 H 6.946685 5.273873 7.800530 6.349325 7.545193 39 H 8.816282 7.031296 9.703132 8.107490 9.392804 40 H 11.152205 10.244753 12.389579 11.576157 12.589715 41 H 11.226821 9.501252 12.161817 10.581835 11.873461 42 H 9.178222 8.513802 10.292396 9.702690 10.536481 43 H 2.922020 4.322261 4.257989 5.323008 5.301392 44 H 9.616590 8.142256 10.323982 8.960386 10.027091 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349508 3.256750 0.000000 34 H 9.986002 2.608695 1.779508 0.000000 35 H 8.266598 3.059483 4.256098 4.744456 0.000000 36 H 9.996928 2.498634 4.714383 4.530200 1.776285 37 H 9.054078 2.475974 4.852739 4.878191 1.774342 38 H 8.712012 4.034417 2.594931 3.459952 3.484898 39 H 10.541856 4.311105 4.529482 4.582908 3.539240 40 H 13.947521 4.494090 6.149525 4.651345 6.448840 41 H 13.018720 5.798432 6.603175 6.119731 5.557038 42 H 11.806657 4.913067 3.585197 2.548467 6.841001 43 H 6.636061 5.145942 4.666830 5.390125 5.922847 44 H 11.003029 6.969288 4.764967 5.189423 7.118213 45 H 4.581693 6.841629 5.921493 7.089558 6.700834 46 H 4.598290 5.573137 4.474272 6.004371 3.824963 47 H 2.675034 8.954895 7.711470 9.130711 8.194647 48 H 2.675932 8.049136 6.686487 8.339379 6.087655 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946959 6.144644 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419381 7.185851 4.509529 5.359271 4.685725 43 H 6.815903 5.592979 6.665696 8.345519 9.351618 44 H 7.263749 8.337788 3.666703 4.672419 7.145979 45 H 8.002524 6.731860 7.467799 9.319663 11.188634 46 H 5.531363 4.935383 4.371999 6.015883 9.490357 47 H 9.736081 8.529780 8.827685 10.759603 13.291319 48 H 7.849313 7.213670 6.441266 8.084036 11.919381 41 42 43 44 45 41 H 0.000000 42 H 6.242433 0.000000 43 H 10.483952 7.607975 0.000000 44 H 5.816733 4.166479 9.292099 0.000000 45 H 11.664038 9.214931 2.259818 10.086329 0.000000 46 H 8.483741 7.969125 4.792886 7.401107 4.297256 47 H 13.212229 11.100670 4.707230 11.247436 2.453508 48 H 10.526887 10.113271 6.344817 8.934387 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891762636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3425 3227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2719 1528. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000002570 -0.000001754 2 9 0.000000333 -0.000001885 -0.000000393 3 9 -0.000000260 0.000001211 0.000000250 4 8 -0.000000234 0.000001251 0.000000568 5 7 0.000000225 -0.000000687 0.000002247 6 7 -0.000000132 -0.000000283 -0.000001110 7 7 -0.000000280 0.000000374 0.000003392 8 7 -0.000000051 -0.000000694 0.000004396 9 7 -0.000000429 0.000001862 -0.000000495 10 6 0.000000021 0.000000130 0.000000100 11 6 0.000000199 -0.000000357 -0.000001279 12 6 0.000000167 -0.000001035 0.000001142 13 6 -0.000000063 0.000000374 0.000000164 14 6 -0.000000118 0.000000896 -0.000002310 15 6 0.000000335 -0.000000813 -0.000001568 16 6 0.000000227 -0.000000613 0.000000045 17 6 -0.000000395 0.000001687 0.000000391 18 6 0.000000228 -0.000001019 -0.000001419 19 6 -0.000000062 -0.000000376 -0.000000115 20 6 -0.000000347 0.000001975 0.000000526 21 6 0.000000193 -0.000001638 0.000003450 22 6 0.000000469 -0.000002345 -0.000001659 23 6 -0.000000116 0.000000968 0.000000198 24 6 0.000000071 -0.000000420 -0.000001211 25 6 -0.000000017 0.000000123 0.000004363 26 6 0.000000343 -0.000001115 -0.000001453 27 6 -0.000000137 0.000000955 -0.000000848 28 6 0.000000111 -0.000000540 -0.000001354 29 6 -0.000000218 0.000001526 -0.000000571 30 6 -0.000000183 0.000000753 -0.000000823 31 6 -0.000000103 0.000001447 -0.000000741 32 1 0.000000239 -0.000001113 -0.000001650 33 1 0.000000187 -0.000001222 0.000001204 34 1 0.000000320 -0.000002049 0.000000880 35 1 -0.000000260 0.000001687 -0.000002017 36 1 -0.000000184 0.000001295 -0.000002300 37 1 -0.000000013 0.000000580 -0.000003374 38 1 -0.000000287 0.000001256 0.000001531 39 1 -0.000000476 0.000002458 0.000000702 40 1 0.000000230 -0.000001163 -0.000000240 41 1 -0.000000557 0.000002981 0.000000770 42 1 0.000000295 -0.000002451 0.000003145 43 1 0.000000657 -0.000003172 -0.000001825 44 1 -0.000000356 0.000001051 0.000005176 45 1 0.000000445 -0.000002199 -0.000001764 46 1 -0.000000275 0.000001498 -0.000000604 47 1 0.000000241 -0.000001142 -0.000001477 48 1 -0.000000467 0.000002564 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005176 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000041 Search for a local minimum. Step number 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 41 DE= 4.09D-11 DEPred=-2.02D-12 R=-2.02D+01 Trust test=-2.02D+01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00057 0.00167 0.00269 0.00343 0.00525 Eigenvalues --- 0.00581 0.00977 0.01298 0.01478 0.01493 Eigenvalues --- 0.01795 0.01905 0.01954 0.02051 0.02062 Eigenvalues --- 0.02125 0.02132 0.02158 0.02160 0.02172 Eigenvalues --- 0.02176 0.02189 0.02202 0.02210 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02289 0.02463 Eigenvalues --- 0.02505 0.02675 0.02907 0.03826 0.03941 Eigenvalues --- 0.04825 0.04941 0.05433 0.05600 0.05685 Eigenvalues --- 0.05732 0.05860 0.06111 0.06631 0.06970 Eigenvalues --- 0.07420 0.08168 0.08535 0.09293 0.12381 Eigenvalues --- 0.14674 0.14841 0.15701 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16034 0.16088 0.16134 0.16889 0.17389 Eigenvalues --- 0.17736 0.18813 0.20195 0.21944 0.22094 Eigenvalues --- 0.22706 0.22736 0.23415 0.23729 0.24105 Eigenvalues --- 0.24193 0.24621 0.24762 0.24952 0.25015 Eigenvalues --- 0.25121 0.25698 0.25840 0.26333 0.26912 Eigenvalues --- 0.27431 0.28406 0.29205 0.29541 0.30904 Eigenvalues --- 0.31967 0.32845 0.33213 0.34436 0.34483 Eigenvalues --- 0.34492 0.34543 0.34808 0.34967 0.35300 Eigenvalues --- 0.35396 0.35417 0.35459 0.35478 0.35531 Eigenvalues --- 0.35553 0.35626 0.35719 0.35985 0.36110 Eigenvalues --- 0.36190 0.41241 0.41640 0.42337 0.42459 Eigenvalues --- 0.42931 0.44415 0.44881 0.45534 0.46280 Eigenvalues --- 0.46625 0.46786 0.47351 0.47469 0.47571 Eigenvalues --- 0.47918 0.48754 0.49083 0.49946 0.51897 Eigenvalues --- 0.53089 0.53991 0.55850 0.56647 0.61193 Eigenvalues --- 0.64030 0.66077 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.79742373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.74599070D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30839 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 -0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D4 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 -0.98499 D11 1.10104 -0.00000 0.00000 -0.00001 -0.00001 1.10103 D12 -3.12288 -0.00000 0.00000 -0.00001 -0.00001 -3.12289 D13 2.12111 -0.00000 0.00000 -0.00002 -0.00002 2.12108 D14 -2.07607 -0.00000 0.00000 -0.00002 -0.00002 -2.07609 D15 -0.01680 -0.00000 0.00000 -0.00002 -0.00002 -0.01682 D16 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11348 0.00000 0.00000 0.00001 0.00001 -3.11347 D19 0.03504 -0.00000 0.00000 0.00001 0.00001 0.03505 D20 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00704 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 -0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13433 -0.00000 0.00000 -0.00001 -0.00001 -3.13434 D24 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 -0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D30 -0.91718 -0.00000 0.00000 -0.00002 -0.00002 -0.91720 D31 1.25163 -0.00000 0.00000 -0.00002 -0.00002 1.25160 D32 -2.98316 -0.00000 0.00000 -0.00002 -0.00002 -2.98318 D33 -2.98740 -0.00000 0.00000 -0.00002 -0.00002 -2.98742 D34 -0.81859 -0.00000 0.00000 -0.00002 -0.00002 -0.81861 D35 1.22980 -0.00000 0.00000 -0.00002 -0.00002 1.22978 D36 1.17901 -0.00000 0.00000 -0.00002 -0.00002 1.17899 D37 -2.93536 -0.00000 0.00000 -0.00002 -0.00002 -2.93538 D38 -0.88697 -0.00000 0.00000 -0.00002 -0.00002 -0.88699 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 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0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00131 D86 -3.13622 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D88 0.00155 0.00000 0.00000 0.00000 0.00000 0.00156 D89 -3.05423 0.00000 0.00000 -0.00001 -0.00001 -3.05425 D90 0.08794 -0.00000 0.00000 -0.00002 -0.00002 0.08792 D91 0.09132 -0.00000 0.00000 -0.00002 -0.00002 0.09130 D92 -3.04969 -0.00000 0.00000 -0.00002 -0.00002 -3.04971 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 -0.00000 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0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.958190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748489 -1.718872 2.571766 2 9 0 -3.568861 -1.114902 1.743962 3 9 0 -7.012088 -1.112411 -1.424150 4 8 0 -0.871086 0.270656 -1.266903 5 7 0 -2.118294 2.042421 0.710920 6 7 0 1.546829 -1.022784 0.238444 7 7 0 -1.809892 2.736486 -0.406681 8 7 0 -3.471646 3.764249 0.718478 9 7 0 8.643736 0.965745 -1.664722 10 6 0 -1.558205 -0.216446 -0.142120 11 6 0 -0.888693 -1.568548 0.262985 12 6 0 -1.428117 0.804241 1.013377 13 6 0 -3.036800 -0.461672 -0.473979 14 6 0 -0.805881 -2.525792 -0.929181 15 6 0 0.475546 -1.388831 0.874236 16 6 0 -3.968700 -0.894959 0.470466 17 6 0 -3.517986 -0.261937 -1.770242 18 6 0 2.648918 -0.973402 1.062971 19 6 0 -5.305001 -1.120605 0.183543 20 6 0 -4.850666 -0.475118 -2.109744 21 6 0 -3.110425 2.667000 1.365010 22 6 0 2.401555 -1.319371 2.369151 23 6 0 -5.723627 -0.901321 -1.120695 24 6 0 3.943685 -0.566207 0.497766 25 6 0 -2.651713 3.757003 -0.358184 26 6 0 5.123786 -0.594161 1.256815 27 6 0 4.009834 -0.135964 -0.835976 28 6 0 6.332533 -0.201139 0.706583 29 6 0 5.213803 0.258771 -1.397607 30 6 0 6.385061 0.229401 -0.627745 31 6 0 7.630038 0.635205 -1.199719 32 1 0 -1.532164 -2.011879 1.029125 33 1 0 -0.368597 1.026938 1.163474 34 1 0 -1.847012 0.412232 1.940052 35 1 0 -0.149316 -2.116040 -1.698020 36 1 0 -1.796390 -2.689577 -1.361287 37 1 0 -0.407129 -3.491216 -0.606823 38 1 0 -1.060918 1.227254 -1.329360 39 1 0 -2.812327 0.063008 -2.526404 40 1 0 -5.990989 -1.455169 0.952489 41 1 0 -5.211040 -0.316718 -3.119891 42 1 0 -3.525394 2.297322 2.292396 43 1 0 3.084635 -1.357140 3.205644 44 1 0 -2.664940 4.518236 -1.126187 45 1 0 5.105356 -0.931634 2.287818 46 1 0 3.098908 -0.115158 -1.423509 47 1 0 7.238936 -0.227653 1.301946 48 1 0 5.253845 0.591272 -2.429510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437291 0.000000 3 F 8.749954 4.678969 0.000000 4 O 4.616993 4.273532 6.296786 0.000000 5 N 5.082177 3.624916 6.201670 2.933677 0.000000 6 N 2.562475 5.333419 8.719364 3.128158 4.801234 7 N 5.938575 4.748940 6.550732 2.775185 1.351247 8 N 7.163018 4.986701 6.395889 4.786423 2.190048 9 N 9.353605 12.848959 15.794982 9.548468 11.073581 10 C 3.865655 2.899529 5.673729 1.405183 2.478681 11 C 2.834331 3.095543 6.367923 2.392392 3.840790 12 C 3.678626 2.966421 6.387161 2.407212 1.449454 13 C 5.018518 2.372564 4.138744 2.419783 2.918582 14 C 3.914565 4.095163 6.384328 2.817522 5.028015 15 C 1.750723 4.145925 7.837325 3.025194 4.304436 16 C 5.229356 1.352789 3.591527 3.737958 3.479947 17 C 6.259273 3.616596 3.612733 2.746468 3.664064 18 C 2.538468 6.256560 9.976980 4.400730 5.652030 19 C 6.535004 2.334336 2.344971 4.868162 4.520837 20 C 7.403648 4.111375 2.355404 4.135652 4.664762 21 C 5.965178 3.828388 6.106254 4.205243 1.342482 22 C 1.712683 6.006542 10.151288 5.143857 5.872003 23 C 7.496061 3.590946 1.340439 4.994203 5.001885 24 C 3.979873 7.634948 11.136475 5.195808 6.602876 25 C 7.080338 5.384760 6.622714 4.018833 2.089811 26 C 4.705029 8.721846 12.439277 6.561673 7.726402 27 C 4.975406 8.065421 11.080711 4.916748 6.685222 28 C 6.079800 9.997436 13.544348 7.483941 8.743573 29 C 6.293331 9.428235 12.302571 6.086304 7.834982 30 C 6.767834 10.320499 13.487710 7.284359 8.796937 31 C 8.192770 11.710827 14.747759 8.509202 10.032984 32 H 2.768930 2.337454 6.071010 3.304352 4.108790 33 H 3.281864 3.894372 7.443695 2.594454 2.073030 34 H 3.417205 2.309839 6.349835 3.355151 2.059582 35 H 4.381194 4.954069 6.941175 2.530441 5.193521 36 H 4.784096 3.906894 5.449303 3.102914 5.175854 37 H 3.818387 4.601044 7.067689 3.847420 5.940174 38 H 5.212715 4.606602 6.395267 0.977250 2.438295 39 H 6.468836 4.493979 4.498285 2.323334 3.857464 40 H 6.936293 2.570781 2.609317 5.841025 5.223912 41 H 8.359245 5.195278 2.598546 4.755394 5.459462 42 H 5.871451 3.456290 6.131560 4.880710 2.132128 43 H 2.447494 6.816465 11.110297 6.188790 6.697099 44 H 8.014229 6.386476 7.119738 4.612987 3.131045 45 H 4.436514 8.693181 12.674535 7.056869 7.969487 46 H 4.904955 7.449262 10.160056 3.991770 6.035737 47 H 6.779534 10.853159 14.536371 8.521723 9.646777 48 H 7.116723 9.908029 12.424427 6.242534 8.143498 6 7 8 9 10 6 N 0.000000 7 N 5.080932 0.000000 8 N 6.952065 2.254708 0.000000 9 N 7.611989 10.676916 12.660717 0.000000 10 C 3.230517 2.975424 4.499758 10.382461 0.000000 11 C 2.496043 4.453131 5.942882 10.050169 1.562221 12 C 3.576149 2.428145 3.608965 10.423076 1.547222 13 C 4.672477 3.426083 4.412420 11.827523 1.535093 14 C 3.026157 5.382621 7.027496 10.100847 2.553142 15 C 1.298410 4.886944 6.492983 8.871847 2.558048 16 C 5.521887 4.314769 4.692206 12.926516 2.578009 17 C 5.501459 3.710447 4.733503 12.223985 2.548253 18 C 1.377274 5.983655 7.747601 6.865744 4.441295 19 C 6.852748 5.238444 5.244917 14.224493 3.868080 20 C 6.836803 4.739317 5.279467 13.578403 3.844315 21 C 6.047618 2.198887 1.323798 12.256992 3.604871 22 C 2.314830 6.472365 7.941185 7.775520 4.816910 23 C 7.397401 5.390804 5.497410 14.498380 4.333290 24 C 2.453697 6.695481 8.590035 5.395712 5.550007 25 C 6.389843 1.323809 1.353345 11.708345 4.126833 26 C 3.743717 7.869963 9.652305 4.833087 6.837301 27 C 2.829703 6.504189 8.579075 4.834629 5.611681 28 C 4.878239 8.727433 10.575745 3.510892 7.936263 29 C 4.214943 7.513541 9.602251 3.512208 6.903779 30 C 5.072153 8.572724 10.557563 2.592130 7.970575 31 C 6.467045 9.703431 11.692638 1.163215 9.288036 32 H 3.329217 4.968465 6.100963 10.939471 2.143846 33 H 2.953963 2.732266 4.161708 9.445877 2.160034 34 H 4.058682 3.303133 3.920166 11.106600 2.194103 35 H 2.796785 5.288863 7.173223 9.317525 2.830944 36 H 4.063798 5.509411 6.984538 11.065699 2.767575 37 H 3.259690 6.386867 7.986830 10.144053 3.502148 38 H 3.784313 1.920958 4.054823 9.713968 1.934194 39 H 5.274995 3.556063 4.966200 11.523837 2.708455 40 H 7.583899 6.074445 5.800360 15.062729 4.730981 41 H 7.579296 5.315201 5.866247 13.989891 4.713850 42 H 6.400724 3.228130 2.152204 12.865442 4.014440 43 H 3.358708 7.332329 8.683285 7.747249 5.836494 44 H 7.092540 2.103195 2.149897 11.865765 4.960894 45 H 4.107476 8.278652 9.903490 5.634071 7.128754 46 H 2.448432 5.767333 7.925281 5.654349 4.831243 47 H 5.844943 9.674028 11.445186 3.492675 8.914883 48 H 4.844081 7.654421 9.803663 3.495210 7.231084 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905103 3.073239 0.000000 15 C 1.505682 2.907380 3.874775 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823879 4.489796 17 C 3.571334 3.640442 1.397044 3.631520 4.920514 18 C 3.675441 4.447998 5.911977 4.279512 2.220753 19 C 4.439678 4.407254 2.451788 4.843014 5.827841 20 C 4.745805 4.806712 2.442544 4.686073 6.173132 21 C 4.908200 2.534498 3.629861 6.126935 5.435974 22 C 3.914558 4.584129 6.196349 4.756270 2.439079 23 C 5.073100 5.090639 2.798316 5.182645 6.530480 24 C 4.940819 5.567786 7.048573 5.332404 3.584191 25 C 5.644076 3.478099 4.237797 6.573177 6.146399 26 C 6.171470 6.703896 8.343163 6.608384 4.731173 27 C 5.220687 5.820257 7.063439 5.376902 4.121370 28 C 7.362927 7.831513 9.447010 7.683534 5.978546 29 C 6.583093 7.086994 8.333341 6.649046 5.506990 30 C 7.545430 8.004340 9.448422 7.706594 6.308485 31 C 8.919911 9.326121 10.747616 9.012759 7.719116 32 H 1.094335 2.818086 2.631804 2.150944 2.107862 33 H 2.796056 1.093026 3.466485 4.146362 2.575301 34 H 2.766663 1.089895 2.829638 4.236560 3.126351 35 H 2.166094 4.185097 3.545810 1.090911 2.745139 36 H 2.172297 4.240449 2.699906 1.093000 3.442557 37 H 2.164513 4.703021 4.013845 1.093143 2.718947 38 H 3.222070 2.408774 2.736468 3.782928 3.749729 39 H 3.760723 3.872404 2.130288 3.644013 4.947960 40 H 5.149922 5.091998 3.427693 5.618920 6.467349 41 H 5.629707 5.714101 3.427708 5.393018 7.031340 42 H 5.100554 2.874674 3.937461 6.405992 5.621959 43 H 4.948866 5.462832 7.198156 5.796433 3.499115 44 H 6.491055 4.461079 5.036183 7.287883 6.982678 45 H 6.358792 6.879224 8.610638 6.916151 4.862343 46 H 4.567008 5.222801 6.218407 4.615505 3.712667 47 H 8.302759 8.733034 10.430696 8.659010 6.875661 48 H 7.045930 7.519803 8.582982 6.977632 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644553 6.823780 0.000000 19 C 1.385258 2.783524 8.003742 0.000000 20 C 2.758916 1.391670 8.158319 2.425333 0.000000 21 C 3.771525 4.309824 6.820102 4.534091 4.997526 22 C 6.660727 7.300254 1.373678 8.012952 8.565512 23 C 2.368882 2.386540 8.652924 1.387216 1.386336 24 C 7.919259 7.804677 1.470268 9.270614 9.173223 25 C 4.905290 4.346977 7.245213 5.578931 5.080768 26 C 9.131382 9.162624 2.511249 10.497079 10.527944 27 C 8.120337 7.586619 2.481812 9.422053 8.958011 28 C 10.327272 10.157317 3.780532 11.685512 11.535628 29 C 9.441354 8.755235 3.761825 10.726041 10.116288 30 C 10.472374 9.980834 4.273642 11.795687 11.354921 31 C 11.817853 11.198607 5.702537 13.126748 12.562999 32 H 2.737940 3.852563 4.308252 3.967830 4.819398 33 H 4.139408 4.492943 3.621720 5.471773 5.749702 34 H 2.893095 4.124675 4.785670 4.170444 5.119588 35 H 4.558625 3.845887 4.093752 5.577836 4.996482 36 H 3.360789 3.004092 5.346311 4.142284 3.846117 37 H 4.537168 4.632409 4.297327 5.498511 5.576795 38 H 4.024719 2.906759 4.932445 5.080705 4.227205 39 H 3.352034 1.084124 6.616869 3.867580 2.148956 40 H 2.153098 3.866886 8.654034 1.083416 3.411467 41 H 3.842972 2.165868 8.927850 3.401138 1.084138 42 H 3.702244 4.801550 7.094452 4.392777 5.368575 43 H 7.579205 8.339874 2.219944 8.920484 9.591679 44 H 5.792390 4.898219 7.949062 6.362535 5.538806 45 H 9.254329 9.553971 2.745193 10.622580 10.893546 46 H 7.358418 6.627597 2.668643 8.615058 7.987253 47 H 11.258231 11.187086 4.656342 12.625314 12.564209 48 H 9.781313 8.837851 4.629392 11.011257 10.165657 21 22 23 24 25 21 C 0.000000 22 C 6.876146 0.000000 23 C 5.073507 8.852818 0.000000 24 C 7.808087 2.539194 9.807581 0.000000 25 C 2.089958 7.664429 5.631879 7.932344 0.000000 26 C 8.857150 3.028822 11.109152 1.403416 9.055343 27 C 7.962351 3.776222 9.767655 1.402980 7.730439 28 C 9.890865 4.412161 12.213934 2.425587 9.875085 29 C 9.095295 4.958602 11.002266 2.426154 8.670893 30 C 10.003860 5.219999 12.171353 2.803583 9.704634 31 C 11.227803 6.625272 13.442005 4.232498 10.778136 32 H 4.949307 4.213003 4.839775 5.688343 6.038048 33 H 3.201257 3.825254 6.132859 4.645111 3.870572 34 H 2.647804 4.607917 5.110943 6.047289 4.137261 35 H 6.405294 4.866571 5.734264 4.896541 6.523020 36 H 6.152422 5.780690 4.321913 6.396346 6.579984 37 H 7.008535 4.632714 5.936057 5.357739 7.591881 38 H 3.678720 5.670363 5.129837 5.621472 3.142203 39 H 4.691774 7.284368 3.373665 7.428676 4.286324 40 H 5.045800 8.512354 2.162480 9.984727 6.327350 41 H 5.781824 9.438565 2.145062 9.846760 5.547285 42 H 1.081159 6.943708 5.168436 8.198026 3.149534 43 H 7.613173 1.080622 9.823973 2.948923 8.471188 44 H 3.135537 8.483185 6.223118 8.494864 1.081424 45 H 9.016696 2.732671 11.352786 2.165018 9.442286 46 H 7.353370 4.039889 8.862667 2.146716 7.014142 47 H 10.746733 5.072576 13.204206 3.408813 10.791592 48 H 9.416371 5.900276 11.155524 3.409577 8.764137 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809071 6.140961 8.076898 7.520170 8.393510 33 H 5.727385 4.951848 6.828035 6.189702 7.032526 34 H 7.076133 6.504575 8.294735 7.811442 8.625197 35 H 6.233199 4.686400 7.173795 5.873076 7.024576 36 H 7.689868 6.364678 8.749160 7.605056 8.717491 37 H 6.515911 5.551556 7.613979 6.803132 7.744499 38 H 6.946684 5.273928 7.800545 6.349389 7.545235 39 H 8.816264 7.031288 9.703116 8.107483 9.392792 40 H 11.152228 10.244772 12.389603 11.576178 12.589739 41 H 11.226805 9.501234 12.161798 10.581814 11.873440 42 H 9.178312 8.513944 10.292513 9.702854 10.536632 43 H 2.922021 4.322263 4.257991 5.323010 5.301395 44 H 9.616629 8.142383 10.324053 8.960542 10.027216 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147143 3.873787 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793914 0.000000 33 H 8.349628 3.256739 0.000000 34 H 9.986108 2.608684 1.779508 0.000000 35 H 8.266559 3.059483 4.256118 4.744460 0.000000 36 H 9.996891 2.498631 4.714392 4.530190 1.776284 37 H 9.054000 2.475978 4.852746 4.878190 1.774341 38 H 8.712063 4.034416 2.594930 3.459951 3.484902 39 H 10.541845 4.311121 4.529480 4.582906 3.539223 40 H 13.947546 4.494098 6.149525 4.651346 6.448805 41 H 13.018698 5.798451 6.603172 6.119729 5.557006 42 H 11.806826 4.913047 3.585207 2.548465 6.840985 43 H 6.636064 5.145945 4.666807 5.390133 5.922861 44 H 11.003177 6.969287 4.764966 5.189422 7.118214 45 H 4.581694 6.841631 5.921512 7.089593 6.700843 46 H 4.598290 5.573132 4.474422 6.004482 3.824898 47 H 2.675035 8.954893 7.711532 9.130777 8.194637 48 H 2.675931 8.049129 6.686643 8.339502 6.087591 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985411 4.818035 0.000000 39 H 3.156952 4.701306 2.419880 0.000000 40 H 4.946916 6.144627 6.058698 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299845 42 H 6.419346 7.185834 4.509523 5.359240 4.685691 43 H 6.815911 5.592995 6.665655 8.345499 9.351645 44 H 7.263760 8.337792 3.666705 4.672407 7.145982 45 H 8.002526 6.731856 7.467778 9.319643 11.188658 46 H 5.531315 4.935284 4.372080 6.015881 9.490375 47 H 9.736067 8.529745 8.827690 10.759584 13.291345 48 H 7.849260 7.213564 6.441353 8.084033 11.919401 41 42 43 44 45 41 H 0.000000 42 H 6.242391 0.000000 43 H 10.483944 7.607995 0.000000 44 H 5.816722 4.166479 9.292062 0.000000 45 H 11.664024 9.214989 2.259817 10.086328 0.000000 46 H 8.483723 7.969277 4.792888 7.401262 4.297257 47 H 13.212209 11.100779 4.707231 11.247491 2.453508 48 H 10.526865 10.113458 6.344819 8.934587 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740150 0.0625195 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3879379573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000001 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3363 2825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3511 812. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000534 -0.000002679 -0.000002040 2 9 0.000000385 -0.000001852 -0.000000488 3 9 -0.000000191 0.000001219 0.000000318 4 8 -0.000000374 0.000001239 0.000000418 5 7 -0.000000100 -0.000001017 0.000002902 6 7 0.000000654 -0.000000127 -0.000001523 7 7 0.000000053 0.000000193 0.000002950 8 7 0.000000172 -0.000000918 0.000004671 9 7 -0.000000099 0.000001995 -0.000000635 10 6 -0.000000006 -0.000000040 0.000000248 11 6 -0.000000117 -0.000000198 -0.000001365 12 6 0.000000070 -0.000001002 0.000001239 13 6 -0.000000111 0.000000403 0.000000065 14 6 -0.000000044 0.000000814 -0.000002331 15 6 -0.000000129 -0.000001109 -0.000000792 16 6 -0.000000214 -0.000000689 -0.000000081 17 6 -0.000000105 0.000001624 0.000000695 18 6 0.000000067 -0.000000992 -0.000001388 19 6 0.000000512 -0.000000300 0.000000183 20 6 -0.000000536 0.000001945 0.000000505 21 6 0.000000227 -0.000001399 0.000003346 22 6 0.000000628 -0.000002318 -0.000001694 23 6 -0.000000278 0.000000983 0.000000113 24 6 0.000000252 -0.000000392 -0.000001213 25 6 -0.000000497 0.000000516 0.000004395 26 6 0.000000020 -0.000001231 -0.000001448 27 6 -0.000000192 0.000000889 -0.000000672 28 6 0.000000199 -0.000000665 -0.000000961 29 6 -0.000000467 0.000001557 -0.000000762 30 6 -0.000000052 0.000000859 -0.000001006 31 6 -0.000000440 0.000001338 -0.000000575 32 1 0.000000265 -0.000001061 -0.000001712 33 1 0.000000159 -0.000001155 0.000001186 34 1 0.000000405 -0.000002044 0.000000808 35 1 -0.000000240 0.000001716 -0.000002022 36 1 -0.000000166 0.000001334 -0.000002278 37 1 -0.000000035 0.000000607 -0.000003319 38 1 -0.000000208 0.000001343 0.000001509 39 1 -0.000000436 0.000002430 0.000000637 40 1 0.000000152 -0.000001132 -0.000000357 41 1 -0.000000585 0.000002992 0.000000668 42 1 0.000000458 -0.000002396 0.000002898 43 1 0.000000585 -0.000003169 -0.000001903 44 1 -0.000000280 0.000001027 0.000005067 45 1 0.000000455 -0.000002153 -0.000001880 46 1 -0.000000199 0.000001516 -0.000000575 47 1 0.000000293 -0.000001111 -0.000001492 48 1 -0.000000442 0.000002608 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005067 RMS 0.000001407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000087 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= 4.55D-13 DEPred=-1.96D-11 R=-2.32D-02 Trust test=-2.32D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00060 0.00245 0.00259 0.00345 0.00503 Eigenvalues --- 0.00565 0.00976 0.01289 0.01479 0.01492 Eigenvalues --- 0.01799 0.01908 0.01950 0.02052 0.02063 Eigenvalues --- 0.02125 0.02132 0.02157 0.02163 0.02174 Eigenvalues --- 0.02178 0.02189 0.02202 0.02210 0.02231 Eigenvalues --- 0.02240 0.02260 0.02267 0.02289 0.02466 Eigenvalues --- 0.02506 0.02696 0.02908 0.03820 0.03947 Eigenvalues --- 0.04781 0.04941 0.05427 0.05595 0.05684 Eigenvalues --- 0.05720 0.05872 0.06123 0.06628 0.06967 Eigenvalues --- 0.07411 0.08151 0.08519 0.09295 0.12195 Eigenvalues --- 0.14288 0.14738 0.15753 0.15965 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16037 0.16082 0.16129 0.16889 0.17366 Eigenvalues --- 0.17715 0.18807 0.20079 0.21904 0.22053 Eigenvalues --- 0.22587 0.22714 0.23443 0.23660 0.24106 Eigenvalues --- 0.24184 0.24626 0.24759 0.24954 0.25014 Eigenvalues --- 0.25152 0.25714 0.25834 0.26245 0.26902 Eigenvalues --- 0.27448 0.28399 0.29124 0.29537 0.30731 Eigenvalues --- 0.31953 0.32763 0.33291 0.34436 0.34487 Eigenvalues --- 0.34492 0.34541 0.34811 0.34941 0.35321 Eigenvalues --- 0.35396 0.35416 0.35437 0.35480 0.35530 Eigenvalues --- 0.35556 0.35627 0.35689 0.35983 0.36051 Eigenvalues --- 0.36177 0.41166 0.41651 0.42217 0.42362 Eigenvalues --- 0.42932 0.44355 0.44919 0.45528 0.46279 Eigenvalues --- 0.46638 0.46868 0.47347 0.47465 0.47564 Eigenvalues --- 0.47916 0.48756 0.49006 0.49925 0.51962 Eigenvalues --- 0.53097 0.53977 0.55767 0.56686 0.61313 Eigenvalues --- 0.64265 0.66113 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.10129539D-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= 6.01440733D-04 Quartic linear search produced a step of -0.42731. Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64925 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 0.00000 1.98156 A37 2.10876 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 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1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 0.00000 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 -0.00000 -0.00000 2.06920 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 -0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 -0.00000 0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 -0.00000 0.00000 0.00000 2.10117 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 0.00000 -0.00000 0.00000 0.00000 2.11010 A73 2.07310 -0.00000 -0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 -0.00000 -0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 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-3.14110 D119 3.13768 0.00000 -0.00000 0.00000 0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.649092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748486 -1.718914 2.571752 2 9 0 -3.568853 -1.114885 1.743972 3 9 0 -7.012102 -1.112392 -1.424115 4 8 0 -0.871091 0.270635 -1.266922 5 7 0 -2.118271 2.042420 0.710902 6 7 0 1.546824 -1.022795 0.238439 7 7 0 -1.809878 2.736472 -0.406709 8 7 0 -3.471603 3.764263 0.718467 9 7 0 8.643721 0.965810 -1.664689 10 6 0 -1.558204 -0.216457 -0.142130 11 6 0 -0.888699 -1.568562 0.262976 12 6 0 -1.428100 0.804235 1.013360 13 6 0 -3.036803 -0.461675 -0.473978 14 6 0 -0.805891 -2.525807 -0.929188 15 6 0 0.475542 -1.388851 0.874228 16 6 0 -3.968700 -0.894949 0.470477 17 6 0 -3.517996 -0.261948 -1.770239 18 6 0 2.648913 -0.973420 1.062966 19 6 0 -5.305004 -1.120586 0.183565 20 6 0 -4.850680 -0.475121 -2.109730 21 6 0 -3.110384 2.667015 1.365002 22 6 0 2.401552 -1.319408 2.369143 23 6 0 -5.723637 -0.901309 -1.120671 24 6 0 3.943679 -0.566211 0.497768 25 6 0 -2.651687 3.756999 -0.358208 26 6 0 5.123778 -0.594165 1.256819 27 6 0 4.009826 -0.135951 -0.835968 28 6 0 6.332523 -0.201127 0.706595 29 6 0 5.213793 0.258801 -1.397591 30 6 0 6.385050 0.229431 -0.627727 31 6 0 7.630024 0.635254 -1.199693 32 1 0 -1.532172 -2.011888 1.029118 33 1 0 -0.368577 1.026926 1.163447 34 1 0 -1.846989 0.412235 1.940041 35 1 0 -0.149324 -2.116060 -1.698027 36 1 0 -1.796401 -2.689586 -1.361294 37 1 0 -0.407145 -3.491233 -0.606828 38 1 0 -1.060918 1.227234 -1.329383 39 1 0 -2.812340 0.062985 -2.526409 40 1 0 -5.990990 -1.455138 0.952518 41 1 0 -5.211059 -0.316727 -3.119876 42 1 0 -3.525343 2.297349 2.292397 43 1 0 3.084632 -1.357186 3.205634 44 1 0 -2.664917 4.518225 -1.126217 45 1 0 5.105348 -0.931651 2.287818 46 1 0 3.098901 -0.115143 -1.423502 47 1 0 7.238925 -0.227640 1.301959 48 1 0 5.253834 0.591317 -2.429490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437284 0.000000 3 F 8.749947 4.678969 0.000000 4 O 4.617007 4.273531 6.296785 0.000000 5 N 5.082194 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333410 8.719366 3.128160 4.801217 7 N 5.938596 4.748933 6.550726 2.775183 1.351247 8 N 7.163034 4.986702 6.395902 4.786426 2.190048 9 N 9.353604 12.848938 15.794987 9.548462 11.073526 10 C 3.865664 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392392 3.840790 12 C 3.678641 2.966419 6.387161 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419783 2.918584 14 C 3.914556 4.095173 6.384336 2.817517 5.028015 15 C 1.750722 4.145919 7.837323 3.025201 4.304435 16 C 5.229352 1.352789 3.591526 3.737957 3.479946 17 C 6.259274 3.616596 3.612733 2.746467 3.664068 18 C 2.538467 6.256548 9.976979 4.400736 5.652015 19 C 6.534997 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135652 4.664766 21 C 5.965191 3.828391 6.106267 4.205247 1.342482 22 C 1.712683 6.006530 10.151283 5.143869 5.872005 23 C 7.496056 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634933 11.136476 5.195810 6.602849 25 C 7.080358 5.384757 6.622715 4.018833 2.089811 26 C 4.705028 8.721829 12.439275 6.561677 7.726375 27 C 4.975406 8.065406 11.080716 4.916745 6.685183 28 C 6.079799 9.997417 13.544348 7.483942 8.743537 29 C 6.293331 9.428219 12.302577 6.086298 7.834934 30 C 6.767833 10.320480 13.487713 7.284356 8.796892 31 C 8.192769 11.710807 14.747763 8.509196 10.032933 32 H 2.768927 2.337456 6.071003 3.304351 4.108794 33 H 3.281889 3.894371 7.443695 2.594453 2.073030 34 H 3.417214 2.309838 6.349837 3.355151 2.059583 35 H 4.381187 4.954078 6.941189 2.530437 5.193519 36 H 4.784089 3.906910 5.449314 3.102904 5.175855 37 H 3.818372 4.601053 7.067694 3.847417 5.940174 38 H 5.212733 4.606600 6.395266 0.977250 2.438295 39 H 6.468840 4.493978 4.498285 2.323333 3.857470 40 H 6.936284 2.570782 2.609316 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459467 42 H 5.871458 3.456299 6.131582 4.880715 2.132128 43 H 2.447494 6.816452 11.110290 6.188804 6.697104 44 H 8.014250 6.386471 7.119735 4.612986 3.131045 45 H 4.436513 8.693164 12.674531 7.056875 7.969469 46 H 4.904955 7.449249 10.160064 3.991763 6.035696 47 H 6.779533 10.853140 14.536370 8.521724 9.646742 48 H 7.116723 9.908013 12.424436 6.242524 8.143444 6 7 8 9 10 6 N 0.000000 7 N 5.080920 0.000000 8 N 6.952047 2.254707 0.000000 9 N 7.611990 10.676867 12.660641 0.000000 10 C 3.230513 2.975421 4.499762 10.382447 0.000000 11 C 2.496044 4.453129 5.942885 10.050172 1.562221 12 C 3.576132 2.428145 3.608965 10.423034 1.547223 13 C 4.672476 3.426078 4.412429 11.827516 1.535093 14 C 3.026164 5.382616 7.027501 10.100868 2.553142 15 C 1.298411 4.886945 6.492981 8.871847 2.558049 16 C 5.521883 4.314763 4.692212 12.926505 2.578009 17 C 5.501461 3.710444 4.733517 12.223988 2.548253 18 C 1.377274 5.983650 7.747583 6.865744 4.441293 19 C 6.852746 5.238437 5.244925 14.224487 3.868080 20 C 6.836806 4.739313 5.279482 13.578410 3.844315 21 C 6.047598 2.198887 1.323798 12.256921 3.604875 22 C 2.314830 6.472377 7.941183 7.775519 4.816914 23 C 7.397402 5.390798 5.497423 14.498382 4.333290 24 C 2.453698 6.695462 8.590001 5.395712 5.550001 25 C 6.389829 1.323809 1.353345 11.708282 4.126833 26 C 3.743718 7.869947 9.652269 4.833087 6.837295 27 C 2.829703 6.504155 8.579027 4.834629 5.611670 28 C 4.878240 8.727407 10.575696 3.510892 7.936255 29 C 4.214943 7.513498 9.602191 3.512208 6.903767 30 C 5.072153 8.572686 10.557503 2.592131 7.970564 31 C 6.467045 9.703386 11.692568 1.163215 9.288024 32 H 3.329219 4.968465 6.100969 10.939473 2.143845 33 H 2.953939 2.732267 4.161705 9.445825 2.160034 34 H 4.058661 3.303134 3.920167 11.106553 2.194103 35 H 2.796792 5.288857 7.173227 9.317546 2.830945 36 H 4.063803 5.509403 6.984546 11.065719 2.767574 37 H 3.259702 6.386862 7.986835 10.144086 3.502147 38 H 3.784311 1.920955 4.054825 9.713948 1.934194 39 H 5.274999 3.556063 4.966216 11.523844 2.708455 40 H 7.583896 6.074437 5.800366 15.062720 4.730981 41 H 7.579301 5.315198 5.866265 13.989904 4.713850 42 H 6.400701 3.228130 2.152204 12.865366 4.014447 43 H 3.358708 7.332345 8.683286 7.747247 5.836498 44 H 7.092528 2.103195 2.149898 11.865703 4.960893 45 H 4.107475 8.278645 9.903462 5.634071 7.128750 46 H 2.448432 5.767294 7.925234 5.654349 4.831231 47 H 5.844943 9.674004 11.445137 3.492675 8.914875 48 H 4.844081 7.654369 9.803595 3.495211 7.231070 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530341 0.000000 14 C 1.531154 3.905102 3.073243 0.000000 15 C 1.505682 2.907377 3.874775 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823888 4.489793 17 C 3.571331 3.640444 1.397044 3.631520 4.920515 18 C 3.675442 4.447983 5.911974 4.279516 2.220753 19 C 4.439678 4.407253 2.451788 4.843024 5.827838 20 C 4.745803 4.806714 2.442544 4.686076 6.173132 21 C 4.908203 2.534498 3.629871 6.126941 5.435971 22 C 3.914558 4.584130 6.196349 4.756267 2.439079 23 C 5.073099 5.090640 2.798316 5.182652 6.530478 24 C 4.940820 5.567761 7.048570 5.332414 3.584192 25 C 5.644076 3.478100 4.237798 6.573175 6.146400 26 C 6.171471 6.703873 8.343158 6.608393 4.731173 27 C 5.220689 5.820224 7.063435 5.376917 4.121370 28 C 7.362929 7.831483 9.447005 7.683547 5.978546 29 C 6.583095 7.086955 8.333336 6.649064 5.506991 30 C 7.545432 8.004303 9.448416 7.706611 6.308485 31 C 8.919913 9.326080 10.747610 9.012777 7.719117 32 H 1.094335 2.818090 2.631800 2.150944 2.107862 33 H 2.796056 1.093026 3.466485 4.146357 2.575299 34 H 2.766663 1.089895 2.829640 4.236561 3.126343 35 H 2.166094 4.185094 3.545817 1.090911 2.745139 36 H 2.172297 4.240450 2.699910 1.093000 3.442557 37 H 2.164513 4.703021 4.013847 1.093143 2.718947 38 H 3.222071 2.408774 2.736467 3.782924 3.749735 39 H 3.760719 3.872406 2.130288 3.644008 4.947962 40 H 5.149923 5.091997 3.427693 5.618932 6.467346 41 H 5.629705 5.714103 3.427708 5.393019 7.031341 42 H 5.100559 2.874674 3.937476 6.406002 5.621953 43 H 4.948866 5.462834 7.198155 5.796430 3.499115 44 H 6.491054 4.461079 5.036182 7.287880 6.982680 45 H 6.358792 6.879207 8.610634 6.916156 4.862342 46 H 4.567010 5.222766 6.218403 4.615522 3.712668 47 H 8.302760 8.733006 10.430691 8.659022 6.875661 48 H 7.045932 7.519760 8.582976 6.977653 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644547 6.823783 0.000000 19 C 1.385258 2.783524 8.003736 0.000000 20 C 2.758916 1.391670 8.158321 2.425333 0.000000 21 C 3.771534 4.309838 6.820081 4.534101 4.997541 22 C 6.660721 7.300257 1.373678 8.012945 8.565512 23 C 2.368882 2.386540 8.652923 1.387216 1.386336 24 C 7.919252 7.804679 1.470268 9.270609 9.173227 25 C 4.905289 4.346982 7.245203 5.578929 5.080772 26 C 9.131373 9.162626 2.511249 10.497071 10.527946 27 C 8.120330 7.586622 2.481812 9.422049 8.958018 28 C 10.327262 10.157319 3.780532 11.685504 11.535632 29 C 9.441345 8.755238 3.761825 10.726037 10.116295 30 C 10.472364 9.980836 4.273642 11.795681 11.354927 31 C 11.817842 11.198609 5.702537 13.126741 12.563005 32 H 2.737938 3.852556 4.308252 3.967825 4.819390 33 H 4.139407 4.492944 3.621702 5.471772 5.749703 34 H 2.893096 4.124677 4.785649 4.170445 5.119591 35 H 4.558636 3.845894 4.093756 5.577849 4.996492 36 H 3.360802 3.004089 5.346315 4.142299 3.846119 37 H 4.537174 4.632408 4.297335 5.498518 5.576796 38 H 4.024718 2.906759 4.932449 5.080703 4.227204 39 H 3.352034 1.084124 6.616875 3.867580 2.148956 40 H 2.153098 3.866886 8.654026 1.083416 3.411466 41 H 3.842972 2.165868 8.927854 3.401138 1.084138 42 H 3.702259 4.801569 7.094425 4.392795 5.368597 43 H 7.579197 8.339877 2.219944 8.920475 9.591680 44 H 5.792386 4.898220 7.949055 6.362530 5.538806 45 H 9.254319 9.553973 2.745192 10.622571 10.893547 46 H 7.358412 6.627601 2.668642 8.615056 7.987261 47 H 11.258220 11.187088 4.656342 12.625305 12.564213 48 H 9.781305 8.837855 4.629392 11.011255 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876141 0.000000 23 C 5.073520 8.852814 0.000000 24 C 7.808051 2.539193 9.807581 0.000000 25 C 2.089958 7.664436 5.631879 7.932320 0.000000 26 C 8.857112 3.028821 11.109150 1.403415 9.055319 27 C 7.962304 3.776222 9.767658 1.402980 7.730399 28 C 9.890816 4.412160 12.213933 2.425587 9.875050 29 C 9.095238 4.958602 11.002269 2.426154 8.670841 30 C 10.003802 5.219998 12.171354 2.803583 9.704586 31 C 11.227738 6.625271 13.442007 4.232498 10.778079 32 H 4.949314 4.213001 4.839769 5.688344 6.038050 33 H 3.201254 3.825258 6.132859 4.645080 3.870572 34 H 2.647805 4.607908 5.110945 6.047259 4.137262 35 H 6.405298 4.866568 5.734277 4.896551 6.523018 36 H 6.152432 5.780689 4.321923 6.396355 6.579982 37 H 7.008540 4.632710 5.936061 5.357756 7.591880 38 H 3.678722 5.670377 5.129835 5.621469 3.142203 39 H 4.691789 7.284374 3.373665 7.428682 4.286332 40 H 5.045808 8.512345 2.162479 9.984720 6.327347 41 H 5.781841 9.438567 2.145062 9.846767 5.547291 42 H 1.081159 6.943695 5.168457 8.197985 3.149534 43 H 7.613169 1.080622 9.823968 2.948922 8.471199 44 H 3.135537 8.483196 6.223115 8.494843 1.081424 45 H 9.016665 2.732670 11.352781 2.165018 9.442272 46 H 7.353325 4.039889 8.862671 2.146716 7.014100 47 H 10.746684 5.072575 13.204204 3.408813 10.791558 48 H 9.416308 5.900276 11.155529 3.409577 8.764076 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809072 6.140963 8.076900 7.520172 8.393512 33 H 5.727357 4.951803 6.827999 6.189652 7.032480 34 H 7.076103 6.504538 8.294699 7.811401 8.625156 35 H 6.233208 4.686417 7.173807 5.873095 7.024593 36 H 7.689876 6.364691 8.749172 7.605073 8.717507 37 H 6.515926 5.551582 7.614001 6.803162 7.744526 38 H 6.946683 5.273914 7.800538 6.349371 7.545221 39 H 8.816271 7.031295 9.703123 8.107490 9.392799 40 H 11.152217 10.244767 12.389593 11.576172 12.589730 41 H 11.226812 9.501244 12.161807 10.581827 11.873451 42 H 9.178266 8.513893 10.292457 9.702793 10.536569 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616609 8.142346 10.324021 8.960492 10.027170 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349578 3.256745 0.000000 34 H 9.986063 2.608690 1.779507 0.000000 35 H 8.266579 3.059483 4.256109 4.744458 0.000000 36 H 9.996909 2.498632 4.714389 4.530195 1.776285 37 H 9.054031 2.475977 4.852743 4.878191 1.774341 38 H 8.712045 4.034417 2.594929 3.459952 3.484898 39 H 10.541852 4.311113 4.529480 4.582909 3.539225 40 H 13.947537 4.494096 6.149525 4.651347 6.448819 41 H 13.018710 5.798442 6.603173 6.119732 5.557016 42 H 11.806755 4.913057 3.585202 2.548466 6.840992 43 H 6.636062 5.145944 4.666816 5.390126 5.922858 44 H 11.003121 6.969287 4.764967 5.189422 7.118210 45 H 4.581693 6.841631 5.921494 7.089568 6.700848 46 H 4.598290 5.573134 4.474375 6.004446 3.824917 47 H 2.675034 8.954894 7.711499 9.130741 8.194649 48 H 2.675932 8.049132 6.686588 8.339458 6.087614 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985403 4.818032 0.000000 39 H 3.156941 4.701300 2.419881 0.000000 40 H 4.946935 6.144637 6.058696 4.950903 0.000000 41 H 4.514749 6.282554 4.776333 2.500048 4.299844 42 H 6.419363 7.185843 4.509526 5.359258 4.685707 43 H 6.815909 5.592989 6.665672 8.345506 9.351633 44 H 7.263755 8.337789 3.666704 4.672412 7.145976 45 H 8.002531 6.731866 7.467782 9.319650 11.188646 46 H 5.531330 4.935311 4.372062 6.015887 9.490372 47 H 9.736079 8.529765 8.827685 10.759591 13.291333 48 H 7.849280 7.213598 6.441329 8.084040 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242414 0.000000 43 H 10.483946 7.607982 0.000000 44 H 5.816725 4.166479 9.292077 0.000000 45 H 11.664028 9.214949 2.259814 10.086318 0.000000 46 H 8.483735 7.969230 4.792888 7.401221 4.297256 47 H 13.212217 11.100721 4.707229 11.247461 2.453508 48 H 10.526879 10.113393 6.344819 8.934526 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740147 0.0625197 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3883853728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3334 2971. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000525 -0.000002617 -0.000001856 2 9 0.000000360 -0.000001875 -0.000000427 3 9 -0.000000260 0.000001222 0.000000261 4 8 -0.000000266 0.000001217 0.000000476 5 7 -0.000000179 -0.000000830 0.000002677 6 7 0.000000176 -0.000000097 -0.000001267 7 7 -0.000000045 0.000000276 0.000003099 8 7 0.000000002 -0.000000983 0.000004662 9 7 -0.000000310 0.000001900 -0.000000550 10 6 -0.000000025 0.000000067 0.000000173 11 6 0.000000086 -0.000000301 -0.000001321 12 6 0.000000240 -0.000001073 0.000001156 13 6 -0.000000137 0.000000352 0.000000210 14 6 -0.000000088 0.000000862 -0.000002323 15 6 0.000000091 -0.000000976 -0.000001249 16 6 0.000000061 -0.000000588 -0.000000117 17 6 -0.000000215 0.000001660 0.000000576 18 6 0.000000266 -0.000001028 -0.000001401 19 6 0.000000199 -0.000000343 0.000000009 20 6 -0.000000417 0.000001977 0.000000465 21 6 0.000000282 -0.000001416 0.000003335 22 6 0.000000498 -0.000002314 -0.000001699 23 6 -0.000000198 0.000000929 0.000000281 24 6 0.000000184 -0.000000379 -0.000001207 25 6 -0.000000184 0.000000356 0.000004352 26 6 0.000000057 -0.000001191 -0.000001510 27 6 -0.000000193 0.000000899 -0.000000631 28 6 0.000000092 -0.000000643 -0.000001010 29 6 -0.000000486 0.000001539 -0.000000730 30 6 -0.000000163 0.000000797 -0.000000896 31 6 -0.000000022 0.000001475 -0.000000764 32 1 0.000000241 -0.000001078 -0.000001665 33 1 0.000000189 -0.000001214 0.000001216 34 1 0.000000351 -0.000002020 0.000000790 35 1 -0.000000248 0.000001678 -0.000002006 36 1 -0.000000159 0.000001316 -0.000002296 37 1 -0.000000026 0.000000572 -0.000003353 38 1 -0.000000266 0.000001326 0.000001517 39 1 -0.000000464 0.000002460 0.000000657 40 1 0.000000200 -0.000001145 -0.000000302 41 1 -0.000000577 0.000002987 0.000000704 42 1 0.000000386 -0.000002413 0.000002985 43 1 0.000000614 -0.000003189 -0.000001873 44 1 -0.000000322 0.000001057 0.000005114 45 1 0.000000485 -0.000002194 -0.000001846 46 1 -0.000000231 0.000001514 -0.000000609 47 1 0.000000321 -0.000001137 -0.000001490 48 1 -0.000000427 0.000002604 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005114 RMS 0.000001401 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 0.000000043 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 43 DE= 2.09D-11 DEPred=-2.65D-11 R=-7.90D-01 Trust test=-7.90D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00058 0.00237 0.00264 0.00343 0.00514 Eigenvalues --- 0.00576 0.00977 0.01299 0.01483 0.01494 Eigenvalues --- 0.01796 0.01895 0.01961 0.02051 0.02063 Eigenvalues --- 0.02125 0.02133 0.02157 0.02162 0.02173 Eigenvalues --- 0.02177 0.02190 0.02202 0.02210 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02465 Eigenvalues --- 0.02506 0.02682 0.02907 0.03846 0.03932 Eigenvalues --- 0.04846 0.04950 0.05427 0.05597 0.05684 Eigenvalues --- 0.05712 0.05855 0.06112 0.06625 0.06937 Eigenvalues --- 0.07412 0.08172 0.08523 0.09294 0.12377 Eigenvalues --- 0.14601 0.14847 0.15729 0.15967 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16041 0.16080 0.16143 0.16891 0.17384 Eigenvalues --- 0.17736 0.18822 0.20222 0.21924 0.22061 Eigenvalues --- 0.22688 0.22727 0.23409 0.23745 0.24108 Eigenvalues --- 0.24161 0.24615 0.24771 0.24953 0.25015 Eigenvalues --- 0.25171 0.25723 0.25847 0.26347 0.26883 Eigenvalues --- 0.27501 0.28372 0.29075 0.29540 0.30872 Eigenvalues --- 0.31891 0.32840 0.33072 0.34437 0.34484 Eigenvalues --- 0.34496 0.34538 0.34809 0.34959 0.35348 Eigenvalues --- 0.35397 0.35419 0.35469 0.35480 0.35536 Eigenvalues --- 0.35558 0.35628 0.35662 0.35983 0.36073 Eigenvalues --- 0.36152 0.41130 0.41628 0.42304 0.42439 Eigenvalues --- 0.42926 0.44413 0.44905 0.45540 0.46290 Eigenvalues --- 0.46642 0.46739 0.47357 0.47454 0.47570 Eigenvalues --- 0.47895 0.48789 0.48998 0.49953 0.52073 Eigenvalues --- 0.53096 0.53987 0.55880 0.56639 0.61123 Eigenvalues --- 0.64378 0.66016 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.51339146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.75969342D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59587 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 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0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.145649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748486 -1.718948 2.571753 2 9 0 -3.568844 -1.114854 1.743990 3 9 0 -7.012115 -1.112389 -1.424074 4 8 0 -0.871094 0.270599 -1.266945 5 7 0 -2.118243 2.042423 0.710861 6 7 0 1.546816 -1.022799 0.238445 7 7 0 -1.809852 2.736455 -0.406763 8 7 0 -3.471558 3.764281 0.718410 9 7 0 8.643698 0.965888 -1.664656 10 6 0 -1.558202 -0.216471 -0.142141 11 6 0 -0.888705 -1.568575 0.262982 12 6 0 -1.428082 0.804238 1.013333 13 6 0 -3.036805 -0.461684 -0.473973 14 6 0 -0.805901 -2.525835 -0.929171 15 6 0 0.475537 -1.388866 0.874234 16 6 0 -3.968699 -0.894935 0.470495 17 6 0 -3.518005 -0.261974 -1.770235 18 6 0 2.648907 -0.973434 1.062971 19 6 0 -5.305006 -1.120569 0.183595 20 6 0 -4.850693 -0.475144 -2.109714 21 6 0 -3.110345 2.667039 1.364960 22 6 0 2.401551 -1.319437 2.369143 23 6 0 -5.723647 -0.901310 -1.120642 24 6 0 3.943670 -0.566211 0.497776 25 6 0 -2.651651 3.756992 -0.358271 26 6 0 5.123787 -0.594266 1.256795 27 6 0 4.009795 -0.135832 -0.835924 28 6 0 6.332529 -0.201208 0.706577 29 6 0 5.213758 0.258940 -1.397540 30 6 0 6.385033 0.229471 -0.627707 31 6 0 7.630004 0.635316 -1.199666 32 1 0 -1.532182 -2.011888 1.029128 33 1 0 -0.368556 1.026921 1.163410 34 1 0 -1.846968 0.412254 1.940023 35 1 0 -0.149327 -2.116102 -1.698012 36 1 0 -1.796411 -2.689611 -1.361278 37 1 0 -0.407164 -3.491260 -0.606797 38 1 0 -1.060912 1.227199 -1.329417 39 1 0 -2.812352 0.062942 -2.526415 40 1 0 -5.990990 -1.455103 0.952557 41 1 0 -5.211078 -0.316764 -3.119860 42 1 0 -3.525300 2.297391 2.292363 43 1 0 3.084632 -1.357216 3.205634 44 1 0 -2.664878 4.518207 -1.126292 45 1 0 5.105373 -0.931854 2.287761 46 1 0 3.098856 -0.114950 -1.423433 47 1 0 7.238945 -0.227801 1.301916 48 1 0 5.253783 0.591549 -2.429410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437281 0.000000 3 F 8.749942 4.678969 0.000000 4 O 4.617027 4.273531 6.296784 0.000000 5 N 5.082221 3.624914 6.201675 2.933677 0.000000 6 N 2.562475 5.333397 8.719364 3.128157 4.801190 7 N 5.938625 4.748934 6.550730 2.775181 1.351247 8 N 7.163062 4.986706 6.395912 4.786425 2.190048 9 N 9.353602 12.848912 15.794987 9.548449 11.073454 10 C 3.865678 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367921 2.392393 3.840790 12 C 3.678666 2.966418 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095181 6.384344 2.817513 5.028014 15 C 1.750722 4.145911 7.837320 3.025208 4.304431 16 C 5.229352 1.352789 3.591526 3.737957 3.479948 17 C 6.259279 3.616595 3.612733 2.746466 3.664071 18 C 2.538467 6.256534 9.976976 4.400742 5.651999 19 C 6.534992 2.334336 2.344971 4.868161 4.520839 20 C 7.403648 4.111375 2.355404 4.135650 4.664770 21 C 5.965217 3.828394 6.106275 4.205246 1.342482 22 C 1.712683 6.006520 10.151280 5.143885 5.872013 23 C 7.496054 3.590946 1.340439 4.994201 5.001890 24 C 3.979872 7.634915 11.136473 5.195809 6.602815 25 C 7.080388 5.384759 6.622723 4.018832 2.089812 26 C 4.705027 8.721823 12.439278 6.561696 7.726395 27 C 4.975404 8.065371 11.080708 4.916710 6.685072 28 C 6.079798 9.997408 13.544351 7.483954 8.743537 29 C 6.293329 9.428183 12.302570 6.086265 7.834821 30 C 6.767831 10.320456 13.487712 7.284346 8.796832 31 C 8.192768 11.710782 14.747762 8.509184 10.032865 32 H 2.768927 2.337454 6.070994 3.304351 4.108796 33 H 3.281922 3.894370 7.443696 2.594454 2.073030 34 H 3.417234 2.309837 6.349837 3.355151 2.059583 35 H 4.381174 4.954086 6.941206 2.530436 5.193518 36 H 4.784080 3.906926 5.449325 3.102894 5.175856 37 H 3.818350 4.601057 7.067698 3.847415 5.940174 38 H 5.212757 4.606600 6.395268 0.977250 2.438294 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936278 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755392 5.459471 42 H 5.871481 3.456302 6.131589 4.880714 2.132127 43 H 2.447495 6.816442 11.110285 6.188821 6.697115 44 H 8.014280 6.386474 7.119744 4.612984 3.131045 45 H 4.436511 8.693171 12.674535 7.056910 7.969540 46 H 4.904953 7.449201 10.160050 3.991696 6.035528 47 H 6.779533 10.853138 14.536377 8.521748 9.646773 48 H 7.116721 9.907968 12.424427 6.242472 8.143286 6 7 8 9 10 6 N 0.000000 7 N 5.080896 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611991 10.676793 12.660547 0.000000 10 C 3.230502 2.975421 4.499763 10.382427 0.000000 11 C 2.496044 4.453129 5.942886 10.050174 1.562221 12 C 3.576106 2.428145 3.608965 10.422980 1.547223 13 C 4.672469 3.426080 4.412433 11.827503 1.535093 14 C 3.026173 5.382613 7.027503 10.100891 2.553142 15 C 1.298411 4.886945 6.492977 8.871848 2.558050 16 C 5.521875 4.314765 4.692217 12.926488 2.578009 17 C 5.501460 3.710448 4.733523 12.223985 2.548252 18 C 1.377274 5.983638 7.747564 6.865744 4.441289 19 C 6.852739 5.238440 5.244932 14.224475 3.868080 20 C 6.836805 4.739318 5.279491 13.578411 3.844315 21 C 6.047569 2.198887 1.323798 12.256836 3.604876 22 C 2.314830 6.472390 7.941191 7.775516 4.816920 23 C 7.397399 5.390803 5.497432 14.498379 4.333290 24 C 2.453697 6.695431 8.589961 5.395712 5.549991 25 C 6.389804 1.323809 1.353345 11.708194 4.126833 26 C 3.743714 7.869973 9.652292 4.833087 6.837303 27 C 2.829707 6.504038 8.578897 4.834630 5.611633 28 C 4.878238 8.727414 10.575696 3.510892 7.936257 29 C 4.214946 7.513376 9.602051 3.512209 6.903730 30 C 5.072153 8.572626 10.557428 2.592131 7.970546 31 C 6.467046 9.703317 11.692481 1.163215 9.288004 32 H 3.329220 4.968466 6.100972 10.939477 2.143845 33 H 2.953906 2.732267 4.161705 9.445761 2.160033 34 H 4.058635 3.303134 3.920168 11.106498 2.194103 35 H 2.796798 5.288854 7.173228 9.317568 2.830946 36 H 4.063809 5.509399 6.984550 11.065740 2.767573 37 H 3.259720 6.386860 7.986836 10.144128 3.502147 38 H 3.784300 1.920952 4.054824 9.713914 1.934194 39 H 5.275001 3.556066 4.966221 11.523846 2.708455 40 H 7.583888 6.074440 5.800373 15.062705 4.730981 41 H 7.579303 5.315203 5.866274 13.989912 4.713849 42 H 6.400672 3.228130 2.152204 12.865280 4.014447 43 H 3.358708 7.332361 8.683296 7.747241 5.836505 44 H 7.092504 2.103195 2.149898 11.865610 4.960893 45 H 4.107468 8.278725 9.903549 5.634072 7.128774 46 H 2.448440 5.767109 7.925040 5.654350 4.831170 47 H 5.844940 9.674044 11.445177 3.492674 8.914888 48 H 4.844086 7.654193 9.803396 3.495211 7.231019 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487378 0.000000 16 C 3.159623 3.104287 1.395763 3.823896 4.489788 17 C 3.571330 3.640445 1.397044 3.631523 4.920516 18 C 3.675441 4.447968 5.911971 4.279518 2.220753 19 C 4.439677 4.407254 2.451788 4.843033 5.827833 20 C 4.745802 4.806716 2.442544 4.686081 6.173132 21 C 4.908204 2.534498 3.629875 6.126944 5.435966 22 C 3.914558 4.584136 6.196351 4.756261 2.439079 23 C 5.073098 5.090641 2.798316 5.182660 6.530476 24 C 4.940820 5.567732 7.048563 5.332422 3.584191 25 C 5.644076 3.478100 4.237801 6.573175 6.146399 26 C 6.171466 6.703884 8.343164 6.608374 4.731170 27 C 5.220694 5.820136 7.063409 5.376963 4.121373 28 C 7.362926 7.831481 9.447008 7.683537 5.978545 29 C 6.583100 7.086868 8.333311 6.649109 5.506993 30 C 7.545432 8.004257 9.448405 7.706628 6.308485 31 C 8.919914 9.326029 10.747597 9.012799 7.719118 32 H 1.094335 2.818094 2.631794 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575294 34 H 2.766662 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185091 3.545828 1.090911 2.745136 36 H 2.172297 4.240451 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718947 38 H 3.222071 2.408773 2.736468 3.782921 3.749740 39 H 3.760718 3.872408 2.130288 3.644008 4.947966 40 H 5.149923 5.091998 3.427693 5.618942 6.467340 41 H 5.629704 5.714105 3.427708 5.393023 7.031342 42 H 5.100560 2.874674 3.937478 6.406006 5.621946 43 H 4.948866 5.462842 7.198157 5.796424 3.499115 44 H 6.491054 4.461079 5.036185 7.287878 6.982679 45 H 6.358782 6.879259 8.610650 6.916111 4.862335 46 H 4.567019 5.222633 6.218362 4.615603 3.712673 47 H 8.302756 8.733026 10.430701 8.658999 6.875659 48 H 7.045940 7.519643 8.582941 6.977720 6.137405 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823784 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771538 4.309843 6.820061 4.534107 4.997548 22 C 6.660717 7.300262 1.373678 8.012939 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919241 7.804679 1.470267 9.270600 9.173228 25 C 4.905293 4.346988 7.245189 5.578935 5.080779 26 C 9.131372 9.162636 2.511248 10.497070 10.527955 27 C 8.120303 7.586608 2.481812 9.422029 8.958009 28 C 10.327259 10.157328 3.780531 11.685502 11.535640 29 C 9.441319 8.755224 3.761824 10.726017 10.116287 30 C 10.472349 9.980834 4.273641 11.795670 11.354927 31 C 11.817826 11.198606 5.702537 13.126729 12.563006 32 H 2.737932 3.852548 4.308252 3.967818 4.819381 33 H 4.139407 4.492945 3.621683 5.471772 5.749704 34 H 2.893095 4.124677 4.785629 4.170445 5.119591 35 H 4.558647 3.845906 4.093755 5.577863 4.996507 36 H 3.360816 3.004089 5.346316 4.142314 3.846123 37 H 4.537179 4.632408 4.297341 5.498523 5.576797 38 H 4.024718 2.906761 4.932450 5.080704 4.227207 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153099 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927858 3.401138 1.084138 42 H 3.702263 4.801573 7.094401 4.392801 5.368603 43 H 7.579193 8.339882 2.219944 8.920468 9.591682 44 H 5.792390 4.898226 7.949044 6.362536 5.538814 45 H 9.254329 9.553990 2.745189 10.622576 10.893559 46 H 7.358374 6.627574 2.668642 8.615028 7.987243 47 H 11.258224 11.187102 4.656341 12.625308 12.564225 48 H 9.781271 8.837833 4.629392 11.011229 10.165652 21 22 23 24 25 21 C 0.000000 22 C 6.876145 0.000000 23 C 5.073527 8.852811 0.000000 24 C 7.808011 2.539192 9.807577 0.000000 25 C 2.089958 7.664448 5.631887 7.932285 0.000000 26 C 8.857130 3.028822 11.109154 1.403415 9.055347 27 C 7.962184 3.776218 9.767646 1.402980 7.730271 28 C 9.890813 4.412159 12.213936 2.425587 9.875055 29 C 9.095111 4.958598 11.002258 2.426154 8.670704 30 C 10.003732 5.219996 12.171350 2.803582 9.704517 31 C 11.227658 6.625268 13.442003 4.232497 10.777997 32 H 4.949318 4.213002 4.839760 5.688345 6.038052 33 H 3.201253 3.825268 6.132860 4.645043 3.870572 34 H 2.647806 4.607907 5.110946 6.047227 4.137263 35 H 6.405299 4.866560 5.734292 4.896557 6.523017 36 H 6.152439 5.780684 4.321933 6.396361 6.579981 37 H 7.008542 4.632700 5.936065 5.357774 7.591880 38 H 3.678721 5.670393 5.129837 5.621458 3.142201 39 H 4.691793 7.284384 3.373665 7.428687 4.286336 40 H 5.045814 8.512336 2.162479 9.984709 6.327353 41 H 5.781848 9.438571 2.145062 9.846772 5.547299 42 H 1.081159 6.943695 5.168464 8.197943 3.149534 43 H 7.613176 1.080622 9.823965 2.948920 8.471214 44 H 3.135538 8.483210 6.223123 8.494810 1.081424 45 H 9.016741 2.732672 11.352789 2.165016 9.442361 46 H 7.353148 4.039884 8.862652 2.146716 7.013902 47 H 10.746715 5.072576 13.204211 3.408813 10.791602 48 H 9.416132 5.900272 11.155513 3.409577 8.763876 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789028 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809068 6.140970 8.076898 7.520179 8.393514 33 H 5.727372 4.951695 6.827996 6.189547 7.032423 34 H 7.076108 6.504456 8.294690 7.811318 8.625107 35 H 6.233185 4.686466 7.173794 5.873142 7.024609 36 H 7.689858 6.364732 8.749162 7.605113 8.717522 37 H 6.515901 5.551659 7.613990 6.803238 7.744560 38 H 6.946706 5.273847 7.800550 6.349304 7.545194 39 H 8.816286 7.031285 9.703137 8.107479 9.392801 40 H 11.152213 10.244747 12.389587 11.576152 12.589716 41 H 11.226823 9.501242 12.161818 10.581825 11.873457 42 H 9.178278 8.513778 10.292448 9.702670 10.536498 43 H 2.922023 4.322255 4.257989 5.323002 5.301388 44 H 9.616641 8.142214 10.324030 8.960348 10.027099 45 H 1.084986 3.404606 2.130703 3.874427 3.389123 46 H 3.393186 1.084165 3.873116 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409599 2.159099 48 H 3.874424 2.148439 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349517 3.256750 0.000000 34 H 9.986010 2.608695 1.779507 0.000000 35 H 8.266598 3.059483 4.256100 4.744456 0.000000 36 H 9.996927 2.498633 4.714385 4.530200 1.776285 37 H 9.054070 2.475976 4.852739 4.878191 1.774341 38 H 8.712014 4.034416 2.594929 3.459951 3.484897 39 H 10.541854 4.311106 4.529482 4.582909 3.539235 40 H 13.947523 4.494090 6.149526 4.651347 6.448834 41 H 13.018717 5.798433 6.603174 6.119732 5.557030 42 H 11.806675 4.913061 3.585201 2.548467 6.840994 43 H 6.636057 5.145944 4.666829 5.390127 5.922849 44 H 11.003037 6.969288 4.764967 5.189423 7.118209 45 H 4.581695 6.841620 5.921559 7.089612 6.700798 46 H 4.598290 5.573145 4.474211 6.004328 3.825010 47 H 2.675034 8.954890 7.711522 9.130754 8.194621 48 H 2.675932 8.049142 6.686449 8.339350 6.087686 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818030 0.000000 39 H 3.156933 4.701299 2.419884 0.000000 40 H 4.946952 6.144643 6.058697 4.950903 0.000000 41 H 4.514750 6.282555 4.776336 2.500048 4.299844 42 H 6.419372 7.185846 4.509525 5.359261 4.685714 43 H 6.815903 5.592979 6.665690 8.345517 9.351623 44 H 7.263752 8.337787 3.666701 4.672417 7.145982 45 H 8.002488 6.731797 7.467835 9.319671 11.188647 46 H 5.531400 4.935437 4.371941 6.015862 9.490344 47 H 9.736055 8.529732 8.827716 10.759611 13.291332 48 H 7.849341 7.213707 6.441228 8.084020 11.919371 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483950 7.607983 0.000000 44 H 5.816734 4.166480 9.292095 0.000000 45 H 11.664041 9.215018 2.259827 10.086412 0.000000 46 H 8.483725 7.969063 4.792879 7.401017 4.297255 47 H 13.212233 11.100746 4.707233 11.247510 2.453510 48 H 10.526874 10.113226 6.344810 8.934313 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892473591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3385 2499. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000413 -0.000002608 -0.000001841 2 9 0.000000368 -0.000001902 -0.000000154 3 9 -0.000000215 0.000001226 0.000000273 4 8 -0.000000075 0.000001098 0.000000424 5 7 -0.000000042 -0.000000777 0.000002661 6 7 0.000000013 -0.000000275 -0.000001106 7 7 -0.000000023 0.000000431 0.000002846 8 7 0.000000209 -0.000001034 0.000004470 9 7 -0.000000574 0.000001837 -0.000000444 10 6 0.000000073 0.000000030 0.000000297 11 6 0.000000053 -0.000000233 -0.000001377 12 6 0.000000317 -0.000001180 0.000001060 13 6 -0.000000063 0.000000429 -0.000000117 14 6 -0.000000102 0.000000817 -0.000002416 15 6 0.000000434 -0.000000799 -0.000001408 16 6 0.000000058 -0.000000645 -0.000000016 17 6 -0.000000421 0.000001698 0.000000401 18 6 -0.000000050 -0.000001018 -0.000001435 19 6 -0.000000167 -0.000000361 -0.000000198 20 6 -0.000000466 0.000001918 0.000000627 21 6 0.000000039 -0.000001245 0.000003276 22 6 0.000000515 -0.000002399 -0.000001544 23 6 -0.000000005 0.000001016 0.000000171 24 6 0.000000095 -0.000000426 -0.000001188 25 6 -0.000000290 0.000000218 0.000004716 26 6 0.000000623 -0.000001040 -0.000001481 27 6 -0.000000141 0.000001015 -0.000001112 28 6 -0.000000005 -0.000000477 -0.000001531 29 6 0.000000050 0.000001468 -0.000000341 30 6 -0.000000087 0.000000824 -0.000000888 31 6 -0.000000258 0.000001351 -0.000000658 32 1 0.000000302 -0.000001119 -0.000001583 33 1 0.000000223 -0.000001200 0.000001222 34 1 0.000000268 -0.000002044 0.000000872 35 1 -0.000000266 0.000001705 -0.000001982 36 1 -0.000000188 0.000001317 -0.000002290 37 1 -0.000000037 0.000000567 -0.000003363 38 1 -0.000000335 0.000001423 0.000001523 39 1 -0.000000430 0.000002451 0.000000725 40 1 0.000000264 -0.000001164 -0.000000218 41 1 -0.000000562 0.000002982 0.000000758 42 1 0.000000308 -0.000002394 0.000003104 43 1 0.000000686 -0.000003158 -0.000001853 44 1 -0.000000333 0.000000988 0.000005183 45 1 0.000000429 -0.000002210 -0.000001689 46 1 -0.000000283 0.000001470 -0.000000605 47 1 0.000000191 -0.000001120 -0.000001465 48 1 -0.000000512 0.000002550 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005183 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000081 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= -1.86D-11 DEPred=-2.15D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00088 0.00130 0.00266 0.00350 0.00507 Eigenvalues --- 0.00575 0.00978 0.01294 0.01487 0.01503 Eigenvalues --- 0.01798 0.01917 0.01954 0.02052 0.02063 Eigenvalues --- 0.02125 0.02132 0.02159 0.02161 0.02176 Eigenvalues --- 0.02178 0.02190 0.02203 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02466 Eigenvalues --- 0.02506 0.02689 0.02909 0.03848 0.03935 Eigenvalues --- 0.04862 0.04950 0.05421 0.05601 0.05685 Eigenvalues --- 0.05705 0.05882 0.06117 0.06635 0.06977 Eigenvalues --- 0.07414 0.08181 0.08537 0.09295 0.12365 Eigenvalues --- 0.14679 0.15052 0.15662 0.15963 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16034 0.16074 0.16142 0.16840 0.17406 Eigenvalues --- 0.17818 0.18822 0.20121 0.21957 0.22129 Eigenvalues --- 0.22703 0.22822 0.23392 0.23777 0.24099 Eigenvalues --- 0.24202 0.24638 0.24762 0.24951 0.25013 Eigenvalues --- 0.25167 0.25708 0.25836 0.26313 0.26892 Eigenvalues --- 0.27390 0.28352 0.29017 0.29540 0.30906 Eigenvalues --- 0.32044 0.32802 0.33188 0.34434 0.34465 Eigenvalues --- 0.34502 0.34539 0.34803 0.34964 0.35356 Eigenvalues --- 0.35397 0.35425 0.35467 0.35477 0.35536 Eigenvalues --- 0.35554 0.35624 0.35738 0.35969 0.36080 Eigenvalues --- 0.36194 0.41097 0.41753 0.42355 0.42638 Eigenvalues --- 0.42916 0.44423 0.44917 0.45543 0.46280 Eigenvalues --- 0.46588 0.46749 0.47326 0.47454 0.47566 Eigenvalues --- 0.47870 0.48742 0.49238 0.49878 0.51990 Eigenvalues --- 0.53074 0.54187 0.55905 0.56726 0.61014 Eigenvalues --- 0.64162 0.66119 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.00013631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41986 0.58014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59587 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 0.00000 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1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 -0.00000 -0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 -0.00000 0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A71 2.07213 0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 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D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.052506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718965 2.571741 2 9 0 -3.568843 -1.114865 1.743985 3 9 0 -7.012118 -1.112376 -1.424074 4 8 0 -0.871095 0.270605 -1.266945 5 7 0 -2.118242 2.042418 0.710873 6 7 0 1.546816 -1.022799 0.238440 7 7 0 -1.809855 2.736456 -0.406749 8 7 0 -3.471551 3.764281 0.718439 9 7 0 8.643700 0.965882 -1.664657 10 6 0 -1.558202 -0.216471 -0.142143 11 6 0 -0.888705 -1.568577 0.262972 12 6 0 -1.428081 0.804231 1.013336 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805902 -2.525830 -0.929187 15 6 0 0.475537 -1.388872 0.874225 16 6 0 -3.968699 -0.894938 0.470491 17 6 0 -3.518008 -0.261963 -1.770235 18 6 0 2.648906 -0.973437 1.062966 19 6 0 -5.305007 -1.120567 0.183592 20 6 0 -4.850697 -0.475129 -2.109714 21 6 0 -3.110338 2.667034 1.364981 22 6 0 2.401549 -1.319450 2.369137 23 6 0 -5.723649 -0.901300 -1.120643 24 6 0 3.943669 -0.566210 0.497774 25 6 0 -2.651649 3.756995 -0.358247 26 6 0 5.123773 -0.594196 1.256817 27 6 0 4.009808 -0.135900 -0.835946 28 6 0 6.332516 -0.201139 0.706599 29 6 0 5.213772 0.258870 -1.397563 30 6 0 6.385034 0.229469 -0.627707 31 6 0 7.630006 0.635311 -1.199666 32 1 0 -1.532181 -2.011895 1.029115 33 1 0 -0.368555 1.026913 1.163414 34 1 0 -1.846967 0.412241 1.940024 35 1 0 -0.149326 -2.116094 -1.698025 36 1 0 -1.796411 -2.689601 -1.361297 37 1 0 -0.407168 -3.491258 -0.606819 38 1 0 -1.060914 1.227205 -1.329413 39 1 0 -2.812355 0.062957 -2.526414 40 1 0 -5.990990 -1.455106 0.952553 41 1 0 -5.211083 -0.316743 -3.119858 42 1 0 -3.525290 2.297383 2.292384 43 1 0 3.084630 -1.357240 3.205626 44 1 0 -2.664879 4.518214 -1.126263 45 1 0 5.105350 -0.931722 2.287802 46 1 0 3.098879 -0.115070 -1.423473 47 1 0 7.238922 -0.227677 1.301956 48 1 0 5.253808 0.591424 -2.429449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082220 3.624914 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128158 4.801188 7 N 5.938626 4.748933 6.550725 2.775181 1.351247 8 N 7.163059 4.986709 6.395917 4.786428 2.190048 9 N 9.353604 12.848912 15.794989 9.548451 11.073458 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678666 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095182 6.384347 2.817513 5.028015 15 C 1.750721 4.145910 7.837321 3.025209 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400742 5.651996 19 C 6.534990 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965214 3.828398 6.106280 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143886 5.872011 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136475 5.195810 6.602812 25 C 7.080387 5.384760 6.622722 4.018834 2.089812 26 C 4.705028 8.721812 12.439275 6.561684 7.726356 27 C 4.975406 8.065381 11.080716 4.916729 6.685112 28 C 6.079799 9.997398 13.544349 7.483944 8.743505 29 C 6.293330 9.428192 12.302578 6.086280 7.834857 30 C 6.767832 10.320456 13.487714 7.284348 8.796834 31 C 8.192769 11.710782 14.747765 8.509186 10.032869 32 H 2.768924 2.337454 6.070995 3.304351 4.108796 33 H 3.281921 3.894370 7.443695 2.594455 2.073030 34 H 3.417233 2.309835 6.349835 3.355151 2.059583 35 H 4.381173 4.954087 6.941212 2.530437 5.193519 36 H 4.784080 3.906927 5.449329 3.102891 5.175855 37 H 3.818351 4.601056 7.067699 3.847416 5.940174 38 H 5.212758 4.606600 6.395266 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936275 2.570783 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871477 3.456309 6.131598 4.880718 2.132128 43 H 2.447495 6.816439 11.110284 6.188823 6.697115 44 H 8.014280 6.386474 7.119742 4.612986 3.131045 45 H 4.436513 8.693152 12.674529 7.056891 7.969473 46 H 4.904954 7.449221 10.160063 3.991734 6.035606 47 H 6.779533 10.853123 14.536371 8.521732 9.646722 48 H 7.116723 9.907983 12.424438 6.242497 8.143349 6 7 8 9 10 6 N 0.000000 7 N 5.080896 0.000000 8 N 6.952017 2.254707 0.000000 9 N 7.611990 10.676801 12.660548 0.000000 10 C 3.230502 2.975420 4.499766 10.382428 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576103 2.428145 3.608965 10.422982 1.547222 13 C 4.672470 3.426078 4.412438 11.827505 1.535093 14 C 3.026175 5.382612 7.027507 10.100888 2.553142 15 C 1.298411 4.886945 6.492977 8.871848 2.558050 16 C 5.521875 4.314762 4.692222 12.926489 2.578010 17 C 5.501462 3.710444 4.733529 12.223988 2.548253 18 C 1.377274 5.983637 7.747558 6.865744 4.441288 19 C 6.852740 5.238436 5.244937 14.224476 3.868080 20 C 6.836808 4.739313 5.279497 13.578415 3.844316 21 C 6.047566 2.198887 1.323798 12.256837 3.604880 22 C 2.314830 6.472390 7.941185 7.775518 4.816920 23 C 7.397401 5.390797 5.497437 14.498381 4.333290 24 C 2.453697 6.695431 8.589955 5.395712 5.549990 25 C 6.389803 1.323809 1.353345 11.708200 4.126835 26 C 3.743717 7.869936 9.652241 4.833087 6.837292 27 C 2.829704 6.504085 8.578943 4.834629 5.611647 28 C 4.878239 8.727382 10.575652 3.510892 7.936247 29 C 4.214944 7.513420 9.602094 3.512209 6.903743 30 C 5.072153 8.572631 10.557427 2.592131 7.970547 31 C 6.467045 9.703324 11.692482 1.163215 9.288005 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953903 2.732270 4.161703 9.445763 2.160033 34 H 4.058632 3.303134 3.920167 11.106500 2.194102 35 H 2.796799 5.288855 7.173234 9.317564 2.830948 36 H 4.063811 5.509395 6.984553 11.065736 2.767571 37 H 3.259725 6.386860 7.986839 10.144128 3.502147 38 H 3.784302 1.920953 4.054827 9.713919 1.934194 39 H 5.275003 3.556063 4.966227 11.523849 2.708455 40 H 7.583889 6.074437 5.800378 15.062706 4.730981 41 H 7.579306 5.315198 5.866281 13.989916 4.713850 42 H 6.400668 3.228130 2.152204 12.865278 4.014452 43 H 3.358708 7.332365 8.683293 7.747246 5.836506 44 H 7.092504 2.103195 2.149898 11.865618 4.960894 45 H 4.107474 8.278659 9.903462 5.634071 7.128754 46 H 2.448433 5.767200 7.925131 5.654350 4.831200 47 H 5.844943 9.673992 11.445106 3.492674 8.914871 48 H 4.844082 7.654267 9.803474 3.495211 7.231040 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173134 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567729 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171470 6.703855 8.343156 6.608394 4.731172 27 C 5.220691 5.820166 7.063421 5.376943 4.121371 28 C 7.362928 7.831457 9.447001 7.683553 5.978546 29 C 6.583097 7.086894 8.333321 6.649091 5.506991 30 C 7.545432 8.004257 9.448406 7.706628 6.308485 31 C 8.919914 9.326031 10.747599 9.012797 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736468 3.782920 3.749741 39 H 3.760719 3.872407 2.130287 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937487 6.406011 5.621945 43 H 4.948865 5.462843 7.198157 5.796423 3.499115 44 H 6.491055 4.461079 5.036186 7.287880 6.982680 45 H 6.358790 6.879208 8.610636 6.916147 4.862341 46 H 4.567012 5.222693 6.218385 4.615560 3.712669 47 H 8.302760 8.732987 10.430689 8.659024 6.875661 48 H 7.045934 7.519687 8.582958 6.977689 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771543 4.309849 6.820054 4.534113 4.997554 22 C 6.660715 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173231 25 C 4.905293 4.346989 7.245186 5.578935 5.080780 26 C 9.131364 9.162631 2.511249 10.497063 10.527952 27 C 8.120313 7.586620 2.481812 9.422038 8.958019 28 C 10.327251 10.157323 3.780532 11.685496 11.535638 29 C 9.441328 8.755235 3.761825 10.726025 10.116297 30 C 10.472350 9.980837 4.273641 11.795671 11.354931 31 C 11.817827 11.198610 5.702537 13.126731 12.563009 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893093 4.124676 4.785625 4.170443 5.119589 35 H 4.558650 3.845911 4.093756 5.577867 4.996513 36 H 3.360818 3.004089 5.346318 4.142317 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024718 2.906760 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927860 3.401138 1.084138 42 H 3.702272 4.801581 7.094394 4.392810 5.368612 43 H 7.579191 8.339883 2.219944 8.920466 9.591682 44 H 5.792390 4.898226 7.949041 6.362535 5.538813 45 H 9.254314 9.553980 2.745192 10.622565 10.893553 46 H 7.358393 6.627595 2.668642 8.615044 7.987260 47 H 11.258212 11.187094 4.656342 12.625297 12.564219 48 H 9.781286 8.837849 4.629392 11.011242 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073532 8.852810 0.000000 24 C 7.808005 2.539193 9.807579 0.000000 25 C 2.089958 7.664446 5.631886 7.932282 0.000000 26 C 8.857083 3.028821 11.109150 1.403415 9.055302 27 C 7.962224 3.776221 9.767655 1.402980 7.730320 28 C 9.890772 4.412159 12.213933 2.425587 9.875016 29 C 9.095148 4.958601 11.002266 2.426154 8.670751 30 C 10.003731 5.219998 12.171353 2.803583 9.704519 31 C 11.227658 6.625270 13.442006 4.232498 10.778002 32 H 4.949320 4.213000 4.839761 5.688345 6.038053 33 H 3.201251 3.825266 6.132859 4.645039 3.870572 34 H 2.647805 4.607904 5.110943 6.047224 4.137262 35 H 6.405304 4.866560 5.734298 4.896558 6.523021 36 H 6.152442 5.780685 4.321936 6.396363 6.579981 37 H 7.008544 4.632704 5.936065 5.357781 7.591881 38 H 3.678723 5.670395 5.129835 5.621460 3.142203 39 H 4.691798 7.284385 3.373665 7.428690 4.286338 40 H 5.045819 8.512333 2.162479 9.984709 6.327352 41 H 5.781854 9.438572 2.145062 9.846775 5.547300 42 H 1.081159 6.943687 5.168473 8.197935 3.149533 43 H 7.613172 1.080622 9.823964 2.948922 8.471216 44 H 3.135537 8.483209 6.223121 8.494808 1.081424 45 H 9.016661 2.732670 11.352781 2.165017 9.442281 46 H 7.353228 4.039888 8.862667 2.146716 7.013998 47 H 10.746651 5.072576 13.204204 3.408813 10.791538 48 H 9.416199 5.900275 11.155526 3.409578 8.763959 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809072 6.140966 8.076900 7.520175 8.393514 33 H 5.727336 4.951731 6.827967 6.189577 7.032424 34 H 7.076080 6.504482 8.294668 7.811341 8.625108 35 H 6.233204 4.686442 7.173809 5.873121 7.024607 36 H 7.689877 6.364713 8.749177 7.605095 8.717521 37 H 6.515936 5.551630 7.614019 6.803213 7.744562 38 H 6.946686 5.273878 7.800533 6.349332 7.545198 39 H 8.816282 7.031297 9.703133 8.107491 9.392805 40 H 11.152206 10.244754 12.389581 11.576159 12.589717 41 H 11.226821 9.501252 12.161818 10.581835 11.873461 42 H 9.178231 8.513814 10.292407 9.702703 10.536495 43 H 2.922020 4.322260 4.257989 5.323008 5.301392 44 H 9.616595 8.142267 10.323990 8.960399 10.027104 45 H 1.084986 3.404607 2.130702 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349519 3.256749 0.000000 34 H 9.986012 2.608694 1.779508 0.000000 35 H 8.266595 3.059483 4.256100 4.744456 0.000000 36 H 9.996925 2.498634 4.714384 4.530199 1.776285 37 H 9.054071 2.475975 4.852740 4.878190 1.774342 38 H 8.712019 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311107 4.529482 4.582907 3.539239 40 H 13.947523 4.494090 6.149525 4.651345 6.448837 41 H 13.018721 5.798434 6.603174 6.119730 5.557037 42 H 11.806673 4.913065 3.585198 2.548467 6.840999 43 H 6.636061 5.145942 4.666829 5.390126 5.922847 44 H 11.003044 6.969289 4.764967 5.189423 7.118213 45 H 4.581694 6.841629 5.921497 7.089562 6.700833 46 H 4.598290 5.573137 4.474283 6.004379 3.824959 47 H 2.675034 8.954894 7.711478 9.130718 8.194645 48 H 2.675932 8.049136 6.686499 8.339389 6.087650 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946955 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685723 43 H 6.815903 5.592980 6.665694 8.345518 9.351620 44 H 7.263751 8.337789 3.666703 4.672418 7.145981 45 H 8.002523 6.731857 7.467799 9.319663 11.188636 46 H 5.531360 4.935376 4.372005 6.015884 9.490359 47 H 9.736079 8.529776 8.827688 10.759603 13.291322 48 H 7.849310 7.213662 6.441274 8.084037 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483952 7.607977 0.000000 44 H 5.816733 4.166479 9.292097 0.000000 45 H 11.664037 9.214938 2.259817 10.086332 0.000000 46 H 8.483741 7.969137 4.792886 7.401119 4.297256 47 H 13.212229 11.100681 4.707230 11.247444 2.453508 48 H 10.526888 10.113286 6.344817 8.934404 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890083070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2597. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2597. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2424 764. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000558 -0.000002603 -0.000001724 2 9 0.000000343 -0.000001881 -0.000000367 3 9 -0.000000248 0.000001225 0.000000242 4 8 -0.000000205 0.000001221 0.000000516 5 7 0.000000129 -0.000000807 0.000002530 6 7 0.000000028 -0.000000259 -0.000001170 7 7 -0.000000153 0.000000401 0.000003174 8 7 0.000000090 -0.000000855 0.000004472 9 7 -0.000000299 0.000001914 -0.000000547 10 6 -0.000000023 0.000000087 0.000000160 11 6 0.000000133 -0.000000324 -0.000001346 12 6 0.000000186 -0.000001131 0.000001150 13 6 -0.000000062 0.000000356 0.000000304 14 6 -0.000000113 0.000000919 -0.000002280 15 6 0.000000168 -0.000000838 -0.000001518 16 6 0.000000161 -0.000000604 -0.000000095 17 6 -0.000000371 0.000001680 0.000000397 18 6 0.000000358 -0.000001004 -0.000001314 19 6 -0.000000028 -0.000000349 -0.000000151 20 6 -0.000000372 0.000001974 0.000000485 21 6 0.000000119 -0.000001424 0.000003337 22 6 0.000000441 -0.000002337 -0.000001766 23 6 -0.000000135 0.000000936 0.000000346 24 6 0.000000055 -0.000000432 -0.000001249 25 6 -0.000000204 0.000000246 0.000004413 26 6 0.000000223 -0.000001143 -0.000001505 27 6 -0.000000113 0.000000934 -0.000000724 28 6 0.000000148 -0.000000544 -0.000001380 29 6 -0.000000239 0.000001540 -0.000000572 30 6 -0.000000083 0.000000795 -0.000000850 31 6 -0.000000364 0.000001358 -0.000000632 32 1 0.000000243 -0.000001114 -0.000001651 33 1 0.000000192 -0.000001200 0.000001192 34 1 0.000000339 -0.000002025 0.000000860 35 1 -0.000000248 0.000001686 -0.000002030 36 1 -0.000000188 0.000001296 -0.000002305 37 1 -0.000000008 0.000000569 -0.000003371 38 1 -0.000000295 0.000001292 0.000001532 39 1 -0.000000461 0.000002457 0.000000660 40 1 0.000000246 -0.000001145 -0.000000258 41 1 -0.000000558 0.000002982 0.000000743 42 1 0.000000350 -0.000002453 0.000003107 43 1 0.000000629 -0.000003168 -0.000001851 44 1 -0.000000338 0.000001022 0.000005168 45 1 0.000000459 -0.000002197 -0.000001775 46 1 -0.000000257 0.000001511 -0.000000612 47 1 0.000000235 -0.000001138 -0.000001478 48 1 -0.000000467 0.000002577 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005168 RMS 0.000001400 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 0.000000021 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 45 DE= -6.37D-11 DEPred=-3.05D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00219 0.00292 0.00348 0.00499 Eigenvalues --- 0.00547 0.00970 0.01293 0.01490 0.01495 Eigenvalues --- 0.01797 0.01860 0.01945 0.02051 0.02063 Eigenvalues --- 0.02125 0.02131 0.02152 0.02161 0.02175 Eigenvalues --- 0.02177 0.02188 0.02202 0.02212 0.02231 Eigenvalues --- 0.02239 0.02260 0.02267 0.02289 0.02468 Eigenvalues --- 0.02505 0.02685 0.02907 0.03702 0.03872 Eigenvalues --- 0.04752 0.04953 0.05428 0.05594 0.05686 Eigenvalues --- 0.05703 0.05802 0.06108 0.06651 0.06885 Eigenvalues --- 0.07370 0.08102 0.08530 0.09273 0.12083 Eigenvalues --- 0.13945 0.14676 0.15719 0.15966 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16032 0.16074 0.16125 0.16781 0.17375 Eigenvalues --- 0.17809 0.18686 0.19615 0.21931 0.22217 Eigenvalues --- 0.22593 0.22742 0.23397 0.23696 0.24081 Eigenvalues --- 0.24232 0.24620 0.24769 0.24955 0.25002 Eigenvalues --- 0.25117 0.25724 0.25819 0.26252 0.26903 Eigenvalues --- 0.27252 0.28453 0.28755 0.29544 0.30477 Eigenvalues --- 0.31981 0.32797 0.33530 0.34422 0.34450 Eigenvalues --- 0.34506 0.34531 0.34740 0.34837 0.35242 Eigenvalues --- 0.35397 0.35416 0.35451 0.35478 0.35528 Eigenvalues --- 0.35557 0.35630 0.35710 0.35907 0.36012 Eigenvalues --- 0.36342 0.40951 0.41721 0.42309 0.42348 Eigenvalues --- 0.42901 0.44369 0.44911 0.45550 0.46285 Eigenvalues --- 0.46573 0.46733 0.47319 0.47436 0.47554 Eigenvalues --- 0.47806 0.48775 0.49137 0.50017 0.51714 Eigenvalues --- 0.53099 0.54088 0.55831 0.56653 0.60824 Eigenvalues --- 0.63985 0.66432 1.25878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.41409299D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80378 0.19622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 -0.00000 0.00000 0.00000 1.91952 A19 1.90036 0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 -0.00000 0.00000 0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 0.00000 -0.00000 0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.677266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718955 2.571745 2 9 0 -3.568844 -1.114865 1.743985 3 9 0 -7.012117 -1.112379 -1.424077 4 8 0 -0.871094 0.270606 -1.266943 5 7 0 -2.118246 2.042419 0.710873 6 7 0 1.546818 -1.022799 0.238441 7 7 0 -1.809857 2.736457 -0.406748 8 7 0 -3.471558 3.764278 0.718436 9 7 0 8.643702 0.965874 -1.664660 10 6 0 -1.558202 -0.216470 -0.142142 11 6 0 -0.888704 -1.568575 0.262974 12 6 0 -1.428083 0.804232 1.013338 13 6 0 -3.036805 -0.461681 -0.473976 14 6 0 -0.805900 -2.525829 -0.929184 15 6 0 0.475537 -1.388868 0.874227 16 6 0 -3.968699 -0.894938 0.470491 17 6 0 -3.518006 -0.261964 -1.770235 18 6 0 2.648907 -0.973434 1.062968 19 6 0 -5.305006 -1.120569 0.183590 20 6 0 -4.850695 -0.475131 -2.109715 21 6 0 -3.110345 2.667033 1.364978 22 6 0 2.401549 -1.319442 2.369139 23 6 0 -5.723648 -0.901303 -1.120646 24 6 0 3.943670 -0.566210 0.497774 25 6 0 -2.651654 3.756995 -0.358248 26 6 0 5.123777 -0.594208 1.256812 27 6 0 4.009807 -0.135891 -0.835944 28 6 0 6.332520 -0.201153 0.706594 29 6 0 5.213772 0.258878 -1.397561 30 6 0 6.385036 0.229465 -0.627709 31 6 0 7.630008 0.635305 -1.199669 32 1 0 -1.532180 -2.011894 1.029118 33 1 0 -0.368557 1.026916 1.163416 34 1 0 -1.846970 0.412243 1.940025 35 1 0 -0.149325 -2.116092 -1.698022 36 1 0 -1.796410 -2.689601 -1.361293 37 1 0 -0.407164 -3.491256 -0.606816 38 1 0 -1.060915 1.227206 -1.329411 39 1 0 -2.812353 0.062957 -2.526414 40 1 0 -5.990989 -1.455108 0.952551 41 1 0 -5.211080 -0.316745 -3.119860 42 1 0 -3.525298 2.297380 2.292381 43 1 0 3.084630 -1.357227 3.205629 44 1 0 -2.664884 4.518213 -1.126264 45 1 0 5.105355 -0.931743 2.287795 46 1 0 3.098877 -0.115051 -1.423468 47 1 0 7.238928 -0.227700 1.301948 48 1 0 5.253806 0.591440 -2.429445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082217 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719366 3.128159 4.801192 7 N 5.938622 4.748933 6.550726 2.775182 1.351247 8 N 7.163056 4.986707 6.395913 4.786427 2.190048 9 N 9.353603 12.848915 15.794989 9.548452 11.073465 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976977 4.400742 5.651998 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965211 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006519 10.151279 5.143884 5.872010 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634915 11.136475 5.195811 6.602817 25 C 7.080383 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721816 12.439276 6.561686 7.726367 27 C 4.975405 8.065381 11.080715 4.916727 6.685111 28 C 6.079799 9.997402 13.544350 7.483947 8.743516 29 C 6.293330 9.428193 12.302577 6.086279 7.834858 30 C 6.767832 10.320459 13.487714 7.284349 8.796841 31 C 8.192769 11.710784 14.747765 8.509187 10.032875 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594455 2.073030 34 H 3.417230 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941209 2.530436 5.193519 36 H 4.784082 3.906926 5.449327 3.102892 5.175855 37 H 3.818354 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606601 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936276 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459468 42 H 5.871474 3.456306 6.131592 4.880717 2.132128 43 H 2.447495 6.816441 11.110285 6.188821 6.697113 44 H 8.014276 6.386473 7.119740 4.612986 3.131045 45 H 4.436513 8.693158 12.674531 7.056894 7.969488 46 H 4.904954 7.449220 10.160061 3.991729 6.035599 47 H 6.779533 10.853128 14.536373 8.521735 9.646736 48 H 7.116722 9.907983 12.424436 6.242495 8.143346 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611990 10.676807 12.660559 0.000000 10 C 3.230504 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453129 5.942887 10.050173 1.562221 12 C 3.576107 2.428145 3.608965 10.422987 1.547222 13 C 4.672471 3.426078 4.412436 11.827506 1.535093 14 C 3.026174 5.382613 7.027505 10.100886 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521876 4.314763 4.692220 12.926490 2.578010 17 C 5.501463 3.710445 4.733526 12.223988 2.548253 18 C 1.377274 5.983639 7.747562 6.865744 4.441289 19 C 6.852741 5.238437 5.244933 14.224477 3.868080 20 C 6.836808 4.739314 5.279493 13.578414 3.844316 21 C 6.047571 2.198887 1.323798 12.256846 3.604879 22 C 2.314830 6.472388 7.941185 7.775518 4.816919 23 C 7.397401 5.390798 5.497433 14.498381 4.333290 24 C 2.453697 6.695435 8.589962 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708209 4.126834 26 C 3.743716 7.869946 9.652256 4.833087 6.837295 27 C 2.829704 6.504082 8.578942 4.834629 5.611647 28 C 4.878239 8.727393 10.575667 3.510892 7.936250 29 C 4.214944 7.513420 9.602095 3.512208 6.903743 30 C 5.072153 8.572637 10.557436 2.592131 7.970549 31 C 6.467045 9.703330 11.692492 1.163215 9.288007 32 H 3.329220 4.968466 6.100973 10.939475 2.143845 33 H 2.953908 2.732269 4.161704 9.445770 2.160034 34 H 4.058636 3.303134 3.920167 11.106505 2.194103 35 H 2.796798 5.288855 7.173232 9.317562 2.830947 36 H 4.063810 5.509397 6.984551 11.065734 2.767572 37 H 3.259722 6.386861 7.986838 10.144123 3.502147 38 H 3.784303 1.920953 4.054826 9.713922 1.934194 39 H 5.275003 3.556064 4.966224 11.523849 2.708455 40 H 7.583889 6.074437 5.800374 15.062707 4.730981 41 H 7.579306 5.315199 5.866277 13.989915 4.713850 42 H 6.400673 3.228130 2.152204 12.865289 4.014450 43 H 3.358708 7.332361 8.683292 7.747245 5.836505 44 H 7.092508 2.103195 2.149898 11.865627 4.960894 45 H 4.107473 8.278672 9.903482 5.634071 7.128758 46 H 2.448435 5.767190 7.925122 5.654349 4.831197 47 H 5.844942 9.674005 11.445125 3.492674 8.914875 48 H 4.844083 7.654262 9.803470 3.495211 7.231038 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908205 2.534499 3.629878 6.126946 5.435966 22 C 3.914558 4.584133 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567733 7.048565 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171469 6.703863 8.343158 6.608390 4.731172 27 C 5.220691 5.820165 7.063421 5.376945 4.121371 28 C 7.362928 7.831465 9.447003 7.683549 5.978546 29 C 6.583097 7.086895 8.333321 6.649092 5.506991 30 C 7.545432 8.004262 9.448407 7.706626 6.308485 31 C 8.919913 9.326036 10.747600 9.012795 7.719117 32 H 1.094335 2.818094 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466486 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545829 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736468 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874675 3.937483 6.406009 5.621946 43 H 4.948866 5.462841 7.198157 5.796425 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358789 6.879220 8.610639 6.916141 4.862340 46 H 4.567014 5.222687 6.218382 4.615566 3.712670 47 H 8.302759 8.732998 10.430692 8.659018 6.875660 48 H 7.045935 7.519685 8.582957 6.977692 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771540 4.309846 6.820058 4.534109 4.997550 22 C 6.660715 7.300262 1.373678 8.012938 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270601 9.173231 25 C 4.905292 4.346988 7.245189 5.578933 5.080778 26 C 9.131367 9.162632 2.511249 10.497066 10.527952 27 C 8.120313 7.586618 2.481812 9.422038 8.958018 28 C 10.327254 10.157325 3.780532 11.685498 11.535638 29 C 9.441328 8.755234 3.761825 10.726025 10.116295 30 C 10.472351 9.980837 4.273641 11.795672 11.354930 31 C 11.817829 11.198610 5.702537 13.126732 12.563009 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471771 5.749704 34 H 2.893093 4.124676 4.785628 4.170443 5.119589 35 H 4.558649 3.845909 4.093756 5.577865 4.996511 36 H 3.360816 3.004089 5.346318 4.142315 3.846124 37 H 4.537178 4.632409 4.297346 5.498523 5.576798 38 H 4.024718 2.906760 4.932451 5.080703 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927860 3.401138 1.084138 42 H 3.702268 4.801577 7.094398 4.392805 5.368608 43 H 7.579191 8.339882 2.219944 8.920467 9.591682 44 H 5.792389 4.898225 7.949044 6.362534 5.538812 45 H 9.254318 9.553982 2.745191 10.622568 10.893554 46 H 7.358391 6.627592 2.668643 8.615042 7.987258 47 H 11.258216 11.187096 4.656342 12.625301 12.564221 48 H 9.781285 8.837847 4.629392 11.011241 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876140 0.000000 23 C 5.073529 8.852811 0.000000 24 C 7.808011 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932287 0.000000 26 C 8.857097 3.028821 11.109151 1.403415 9.055314 27 C 7.962224 3.776221 9.767654 1.402980 7.730319 28 C 9.890786 4.412160 12.213934 2.425587 9.875029 29 C 9.095150 4.958600 11.002266 2.426154 8.670751 30 C 10.003739 5.219997 12.171353 2.803583 9.704527 31 C 11.227667 6.625270 13.442006 4.232498 10.778011 32 H 4.949319 4.213001 4.839762 5.688344 6.038052 33 H 3.201252 3.825265 6.132859 4.645044 3.870572 34 H 2.647805 4.607904 5.110943 6.047228 4.137262 35 H 6.405302 4.866561 5.734295 4.896557 6.523020 36 H 6.152440 5.780686 4.321935 6.396362 6.579981 37 H 7.008543 4.632706 5.936065 5.357777 7.591881 38 H 3.678723 5.670392 5.129836 5.621461 3.142203 39 H 4.691795 7.284384 3.373665 7.428689 4.286337 40 H 5.045815 8.512334 2.162479 9.984710 6.327351 41 H 5.781850 9.438572 2.145062 9.846774 5.547298 42 H 1.081159 6.943689 5.168468 8.197942 3.149533 43 H 7.613172 1.080622 9.823964 2.948921 8.471213 44 H 3.135537 8.483207 6.223120 8.494813 1.081424 45 H 9.016680 2.732671 11.352783 2.165017 9.442299 46 H 7.353221 4.039887 8.862665 2.146716 7.013989 47 H 10.746669 5.072576 13.204206 3.408813 10.791555 48 H 9.416196 5.900274 11.155524 3.409577 8.763954 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809071 6.140966 8.076899 7.520175 8.393513 33 H 5.727347 4.951731 6.827977 6.189579 7.032430 34 H 7.076089 6.504482 8.294676 7.811343 8.625113 35 H 6.233201 4.686445 7.173806 5.873123 7.024606 36 H 7.689873 6.364715 8.749173 7.605097 8.717520 37 H 6.515928 5.551632 7.614011 6.803213 7.744558 38 H 6.946691 5.273876 7.800538 6.349330 7.545200 39 H 8.816282 7.031295 9.703133 8.107489 9.392804 40 H 11.152209 10.244754 12.389583 11.576159 12.589718 41 H 11.226821 9.501250 12.161818 10.581833 11.873460 42 H 9.178245 8.513815 10.292422 9.702706 10.536504 43 H 2.922021 4.322259 4.257989 5.323007 5.301391 44 H 9.616608 8.142265 10.324004 8.960399 10.027111 45 H 1.084986 3.404607 2.130702 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349525 3.256749 0.000000 34 H 9.986017 2.608694 1.779508 0.000000 35 H 8.266594 3.059483 4.256101 4.744456 0.000000 36 H 9.996923 2.498634 4.714385 4.530199 1.776285 37 H 9.054066 2.475975 4.852741 4.878191 1.774342 38 H 8.712021 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311108 4.529482 4.582908 3.539238 40 H 13.947525 4.494091 6.149525 4.651345 6.448835 41 H 13.018720 5.798435 6.603174 6.119730 5.557034 42 H 11.806683 4.913064 3.585199 2.548467 6.840998 43 H 6.636060 5.145943 4.666827 5.390126 5.922849 44 H 11.003052 6.969289 4.764967 5.189422 7.118213 45 H 4.581694 6.841627 5.921510 7.089574 6.700827 46 H 4.598290 5.573138 4.474277 6.004375 3.824966 47 H 2.675034 8.954893 7.711490 9.130728 8.194640 48 H 2.675931 8.049136 6.686498 8.339388 6.087654 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156932 4.701299 2.419882 0.000000 40 H 4.946953 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500048 4.299844 42 H 6.419375 7.185848 4.509528 5.359265 4.685717 43 H 6.815905 5.592982 6.665690 8.345517 9.351621 44 H 7.263751 8.337789 3.666703 4.672417 7.145980 45 H 8.002516 6.731846 7.467806 9.319664 11.188639 46 H 5.531366 4.935383 4.371998 6.015881 9.490357 47 H 9.736074 8.529766 8.827694 10.759604 13.291325 48 H 7.849313 7.213665 6.441270 8.084035 11.919382 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483951 7.607978 0.000000 44 H 5.816732 4.166479 9.292094 0.000000 45 H 11.664038 9.214957 2.259820 10.086349 0.000000 46 H 8.483738 7.969131 4.792884 7.401108 4.297256 47 H 13.212229 11.100700 4.707231 11.247461 2.453509 48 H 10.526885 10.113285 6.344815 8.934398 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889983433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 2271 2114. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2315 1693. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000543 -0.000002610 -0.000001756 2 9 0.000000358 -0.000001884 -0.000000386 3 9 -0.000000228 0.000001221 0.000000262 4 8 -0.000000241 0.000001244 0.000000529 5 7 0.000000124 -0.000000817 0.000002523 6 7 0.000000042 -0.000000188 -0.000001255 7 7 -0.000000192 0.000000312 0.000003224 8 7 -0.000000010 -0.000000795 0.000004539 9 7 -0.000000280 0.000001916 -0.000000558 10 6 -0.000000037 0.000000092 0.000000158 11 6 0.000000086 -0.000000327 -0.000001320 12 6 0.000000151 -0.000001074 0.000001199 13 6 -0.000000073 0.000000360 0.000000221 14 6 -0.000000092 0.000000899 -0.000002300 15 6 0.000000201 -0.000000902 -0.000001433 16 6 0.000000129 -0.000000587 -0.000000114 17 6 -0.000000323 0.000001657 0.000000476 18 6 0.000000246 -0.000001040 -0.000001369 19 6 0.000000081 -0.000000358 -0.000000045 20 6 -0.000000342 0.000001989 0.000000499 21 6 0.000000199 -0.000001509 0.000003358 22 6 0.000000451 -0.000002350 -0.000001689 23 6 -0.000000213 0.000000946 0.000000243 24 6 0.000000091 -0.000000410 -0.000001213 25 6 -0.000000146 0.000000262 0.000004358 26 6 0.000000283 -0.000001151 -0.000001423 27 6 -0.000000131 0.000000944 -0.000000835 28 6 0.000000175 -0.000000519 -0.000001359 29 6 -0.000000195 0.000001531 -0.000000597 30 6 -0.000000058 0.000000811 -0.000000887 31 6 -0.000000430 0.000001342 -0.000000594 32 1 0.000000243 -0.000001087 -0.000001667 33 1 0.000000176 -0.000001211 0.000001190 34 1 0.000000360 -0.000002027 0.000000839 35 1 -0.000000252 0.000001686 -0.000002027 36 1 -0.000000170 0.000001307 -0.000002291 37 1 -0.000000016 0.000000583 -0.000003358 38 1 -0.000000279 0.000001277 0.000001519 39 1 -0.000000474 0.000002447 0.000000674 40 1 0.000000214 -0.000001149 -0.000000268 41 1 -0.000000570 0.000002984 0.000000729 42 1 0.000000374 -0.000002434 0.000003054 43 1 0.000000634 -0.000003176 -0.000001846 44 1 -0.000000332 0.000001052 0.000005137 45 1 0.000000443 -0.000002178 -0.000001795 46 1 -0.000000261 0.000001489 -0.000000601 47 1 0.000000220 -0.000001128 -0.000001471 48 1 -0.000000479 0.000002559 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005137 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000020 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 4.32D-11 DEPred=-1.68D-12 R=-2.58D+01 Trust test=-2.58D+01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00065 0.00176 0.00262 0.00336 0.00509 Eigenvalues --- 0.00569 0.00975 0.01290 0.01487 0.01495 Eigenvalues --- 0.01798 0.01920 0.01958 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02159 0.02162 0.02174 Eigenvalues --- 0.02178 0.02191 0.02202 0.02213 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02464 Eigenvalues --- 0.02505 0.02690 0.02907 0.03869 0.03960 Eigenvalues --- 0.04802 0.04952 0.05415 0.05596 0.05682 Eigenvalues --- 0.05697 0.05889 0.06107 0.06623 0.06966 Eigenvalues --- 0.07435 0.08175 0.08488 0.09297 0.12350 Eigenvalues --- 0.14323 0.14749 0.15664 0.15965 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16039 0.16084 0.16140 0.16859 0.17252 Eigenvalues --- 0.17778 0.18836 0.20122 0.21890 0.22025 Eigenvalues --- 0.22624 0.22716 0.23373 0.23770 0.24086 Eigenvalues --- 0.24143 0.24617 0.24760 0.24946 0.25009 Eigenvalues --- 0.25171 0.25735 0.25835 0.26274 0.26867 Eigenvalues --- 0.27434 0.28346 0.29057 0.29542 0.30627 Eigenvalues --- 0.31746 0.32823 0.33080 0.34437 0.34473 Eigenvalues --- 0.34492 0.34538 0.34808 0.34976 0.35348 Eigenvalues --- 0.35394 0.35423 0.35463 0.35477 0.35523 Eigenvalues --- 0.35559 0.35625 0.35657 0.35969 0.36039 Eigenvalues --- 0.36157 0.41275 0.41748 0.42323 0.42390 Eigenvalues --- 0.42907 0.44177 0.44899 0.45547 0.46221 Eigenvalues --- 0.46540 0.46695 0.47326 0.47446 0.47567 Eigenvalues --- 0.47868 0.48711 0.49132 0.49877 0.51878 Eigenvalues --- 0.53102 0.54033 0.55893 0.56720 0.61103 Eigenvalues --- 0.64288 0.65827 1.26510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.71301615D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.54958441D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 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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 0.000055 0.000004 NO Predicted change in Energy=-1.163796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748482 -1.718962 2.571731 2 9 0 -3.568840 -1.114884 1.743975 3 9 0 -7.012118 -1.112369 -1.424081 4 8 0 -0.871097 0.270625 -1.266940 5 7 0 -2.118252 2.042414 0.710895 6 7 0 1.546820 -1.022799 0.238432 7 7 0 -1.809867 2.736463 -0.406721 8 7 0 -3.471566 3.764272 0.718478 9 7 0 8.643714 0.965844 -1.664665 10 6 0 -1.558203 -0.216465 -0.142143 11 6 0 -0.888702 -1.568573 0.262957 12 6 0 -1.428086 0.804226 1.013346 13 6 0 -3.036806 -0.461676 -0.473978 14 6 0 -0.805896 -2.525813 -0.929212 15 6 0 0.475538 -1.388870 0.874213 16 6 0 -3.968697 -0.894945 0.470484 17 6 0 -3.518009 -0.261944 -1.770235 18 6 0 2.648908 -0.973433 1.062962 19 6 0 -5.305005 -1.120575 0.183584 20 6 0 -4.850698 -0.475110 -2.109715 21 6 0 -3.110349 2.667021 1.365010 22 6 0 2.401546 -1.319445 2.369132 23 6 0 -5.723648 -0.901294 -1.120649 24 6 0 3.943673 -0.566211 0.497772 25 6 0 -2.651666 3.756999 -0.358209 26 6 0 5.123761 -0.594109 1.256842 27 6 0 4.009831 -0.135994 -0.835978 28 6 0 6.332505 -0.201062 0.706623 29 6 0 5.213798 0.258766 -1.397596 30 6 0 6.385043 0.229450 -0.627713 31 6 0 7.630017 0.635282 -1.199674 32 1 0 -1.532177 -2.011902 1.029096 33 1 0 -0.368560 1.026911 1.163427 34 1 0 -1.846971 0.412226 1.940030 35 1 0 -0.149324 -2.116066 -1.698046 36 1 0 -1.796406 -2.689584 -1.361322 37 1 0 -0.407157 -3.491243 -0.606855 38 1 0 -1.060919 1.227225 -1.329398 39 1 0 -2.812358 0.062986 -2.526411 40 1 0 -5.990986 -1.455123 0.952542 41 1 0 -5.211085 -0.316714 -3.119858 42 1 0 -3.525298 2.297359 2.292411 43 1 0 3.084624 -1.357240 3.205623 44 1 0 -2.664899 4.518225 -1.126218 45 1 0 5.105323 -0.931554 2.287855 46 1 0 3.098914 -0.115228 -1.423527 47 1 0 7.238898 -0.227531 1.302003 48 1 0 5.253847 0.591247 -2.429506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437269 0.000000 3 F 8.749936 4.678969 0.000000 4 O 4.617021 4.273531 6.296785 0.000000 5 N 5.082207 3.624913 6.201670 2.933678 0.000000 6 N 2.562474 5.333397 8.719369 3.128164 4.801199 7 N 5.938615 4.748932 6.550721 2.775181 1.351247 8 N 7.163044 4.986709 6.395913 4.786428 2.190048 9 N 9.353605 12.848920 15.794996 9.548462 11.073490 10 C 3.865670 2.899528 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678653 2.966418 6.387160 2.407213 1.449454 13 C 5.018518 2.372564 4.138744 2.419783 2.918584 14 C 3.914550 4.095181 6.384348 2.817512 5.028014 15 C 1.750722 4.145908 7.837321 3.025208 4.304432 16 C 5.229342 1.352789 3.591526 3.737957 3.479946 17 C 6.259275 3.616596 3.612733 2.746467 3.664068 18 C 2.538468 6.256531 9.976978 4.400744 5.651999 19 C 6.534984 2.334336 2.344971 4.868162 4.520836 20 C 7.403643 4.111375 2.355404 4.135652 4.664765 21 C 5.965199 3.828398 6.106277 4.205250 1.342482 22 C 1.712682 6.006511 10.151276 5.143882 5.872003 23 C 7.496047 3.590946 1.340439 4.994202 5.001886 24 C 3.979873 7.634914 11.136478 5.195816 6.602823 25 C 7.080374 5.384759 6.622716 4.018834 2.089812 26 C 4.705029 8.721801 12.439272 6.561673 7.726323 27 C 4.975407 8.065398 11.080728 4.916759 6.685183 28 C 6.079800 9.997390 13.544347 7.483937 8.743483 29 C 6.293332 9.428209 12.302590 6.086309 7.834927 30 C 6.767834 10.320462 13.487720 7.284358 8.796859 31 C 8.192771 11.710788 14.747771 8.509197 10.032898 32 H 2.768924 2.337454 6.070996 3.304351 4.108798 33 H 3.281908 3.894369 7.443694 2.594454 2.073030 34 H 3.417219 2.309835 6.349833 3.355151 2.059583 35 H 4.381180 4.954086 6.941211 2.530435 5.193518 36 H 4.784085 3.906926 5.449330 3.102892 5.175855 37 H 3.818362 4.601057 7.067701 3.847415 5.940174 38 H 5.212750 4.606600 6.395266 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323333 3.857469 40 H 6.936268 2.570782 2.609316 5.841025 5.223910 41 H 8.359242 5.195278 2.598547 4.755394 5.459466 42 H 5.871461 3.456310 6.131596 4.880719 2.132128 43 H 2.447494 6.816432 11.110280 6.188820 6.697107 44 H 8.014268 6.386473 7.119735 4.612986 3.131045 45 H 4.436515 8.693131 12.674523 7.056868 7.969399 46 H 4.904955 7.449251 10.160082 3.991790 6.035727 47 H 6.779534 10.853108 14.536366 8.521716 9.646674 48 H 7.116724 9.908009 12.424455 6.242539 8.143454 6 7 8 9 10 6 N 0.000000 7 N 5.080908 0.000000 8 N 6.952028 2.254707 0.000000 9 N 7.611989 10.676838 12.660591 0.000000 10 C 3.230508 2.975419 4.499766 10.382439 0.000000 11 C 2.496045 4.453128 5.942888 10.050171 1.562221 12 C 3.576112 2.428145 3.608965 10.423004 1.547222 13 C 4.672474 3.426075 4.412437 11.827514 1.535093 14 C 3.026172 5.382611 7.027506 10.100876 2.553141 15 C 1.298411 4.886947 6.492977 8.871847 2.558050 16 C 5.521877 4.314760 4.692221 12.926497 2.578009 17 C 5.501467 3.710440 4.733526 12.223998 2.548253 18 C 1.377274 5.983642 7.747561 6.865745 4.441290 19 C 6.852743 5.238434 5.244934 14.224483 3.868080 20 C 6.836812 4.739308 5.279493 13.578423 3.844316 21 C 6.047576 2.198887 1.323798 12.256873 3.604880 22 C 2.314830 6.472384 7.941175 7.775521 4.816915 23 C 7.397404 5.390794 5.497433 14.498388 4.333290 24 C 2.453697 6.695445 8.589968 5.395713 5.549995 25 C 6.389815 1.323809 1.353345 11.708244 4.126834 26 C 3.743720 7.869902 9.652200 4.833087 6.837281 27 C 2.829700 6.504165 8.579027 4.834629 5.611674 28 C 4.878241 8.727361 10.575624 3.510892 7.936241 29 C 4.214940 7.513500 9.602181 3.512209 6.903767 30 C 5.072153 8.572661 10.557458 2.592130 7.970557 31 C 6.467045 9.703358 11.692520 1.163215 9.288015 32 H 3.329219 4.968466 6.100975 10.939473 2.143845 33 H 2.953914 2.732270 4.161702 9.445788 2.160034 34 H 4.058639 3.303134 3.920166 11.106520 2.194103 35 H 2.796799 5.288853 7.173231 9.317553 2.830946 36 H 4.063809 5.509395 6.984553 11.065725 2.767572 37 H 3.259717 6.386859 7.986839 10.144105 3.502147 38 H 3.784311 1.920952 4.054827 9.713940 1.934194 39 H 5.275009 3.556059 4.966224 11.523860 2.708455 40 H 7.583890 6.074434 5.800375 15.062712 4.730981 41 H 7.579311 5.315193 5.866276 13.989924 4.713850 42 H 6.400677 3.228130 2.152204 12.865311 4.014452 43 H 3.358707 7.332359 8.683283 7.747251 5.836502 44 H 7.092517 2.103195 2.149898 11.865667 4.960894 45 H 4.107481 8.278584 9.903370 5.634070 7.128732 46 H 2.448426 5.767337 7.925271 5.654349 4.831246 47 H 5.844945 9.673942 11.445044 3.492674 8.914857 48 H 4.844077 7.654389 9.803607 3.495211 7.231075 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530340 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489787 17 C 3.571332 3.640443 1.397044 3.631526 4.920518 18 C 3.675443 4.447967 5.911972 4.279522 2.220754 19 C 4.439678 4.407252 2.451788 4.843035 5.827833 20 C 4.745804 4.806713 2.442544 4.686085 6.173134 21 C 4.908206 2.534498 3.629880 6.126947 5.435966 22 C 3.914558 4.584126 6.196346 4.756267 2.439079 23 C 5.073099 5.090638 2.798316 5.182663 6.530477 24 C 4.940821 5.567738 7.048568 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573175 6.146400 26 C 6.171474 6.703829 8.343149 6.608415 4.731175 27 C 5.220686 5.820219 7.063441 5.376910 4.121368 28 C 7.362931 7.831440 9.446996 7.683567 5.978548 29 C 6.583093 7.086945 8.333341 6.649059 5.506989 30 C 7.545432 8.004275 9.448414 7.706620 6.308485 31 C 8.919913 9.326051 10.747607 9.012786 7.719117 32 H 1.094335 2.818095 2.631794 2.150943 2.107861 33 H 2.796056 1.093026 3.466485 4.146353 2.575295 34 H 2.766662 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545829 1.090911 2.745138 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736468 3.782919 3.749741 39 H 3.760720 3.872406 2.130288 3.644011 4.947969 40 H 5.149923 5.091996 3.427693 5.618944 6.467338 41 H 5.629706 5.714102 3.427708 5.393027 7.031345 42 H 5.100564 2.874674 3.937487 6.406012 5.621945 43 H 4.948865 5.462835 7.198153 5.796428 3.499114 44 H 6.491055 4.461079 5.036183 7.287879 6.982682 45 H 6.358800 6.879152 8.610620 6.916191 4.862348 46 H 4.567004 5.222784 6.218419 4.615497 3.712664 47 H 8.302764 8.732952 10.430677 8.659050 6.875663 48 H 7.045927 7.519762 8.582987 6.977638 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823788 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771543 4.309847 6.820057 4.534111 4.997551 22 C 6.660710 7.300260 1.373678 8.012933 8.565513 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919243 7.804686 1.470268 9.270603 9.173235 25 C 4.905291 4.346984 7.245191 5.578931 5.080774 26 C 9.131356 9.162626 2.511250 10.497057 10.527949 27 C 8.120330 7.586638 2.481812 9.422053 8.958034 28 C 10.327246 10.157321 3.780533 11.685492 11.535636 29 C 9.441345 8.755253 3.761825 10.726040 10.116312 30 C 10.472356 9.980845 4.273642 11.795677 11.354938 31 C 11.817834 11.198618 5.702538 13.126737 12.563017 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139406 4.492944 3.621682 5.471771 5.749703 34 H 2.893093 4.124675 4.785627 4.170442 5.119588 35 H 4.558648 3.845910 4.093760 5.577865 4.996512 36 H 3.360817 3.004091 5.346320 4.142317 3.846126 37 H 4.537179 4.632410 4.297347 5.498525 5.576800 38 H 4.024718 2.906760 4.932454 5.080703 4.227205 39 H 3.352034 1.084124 6.616886 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927863 3.401138 1.084138 42 H 3.702272 4.801580 7.094395 4.392810 5.368611 43 H 7.579185 8.339881 2.219944 8.920461 9.591680 44 H 5.792387 4.898221 7.949048 6.362531 5.538807 45 H 9.254297 9.553969 2.745195 10.622552 10.893545 46 H 7.358422 6.627625 2.668642 8.615068 7.987284 47 H 11.258200 11.187086 4.656342 12.625288 12.564213 48 H 9.781310 8.837875 4.629391 11.011264 10.165688 21 22 23 24 25 21 C 0.000000 22 C 6.876129 0.000000 23 C 5.073530 8.852807 0.000000 24 C 7.808016 2.539194 9.807582 0.000000 25 C 2.089958 7.664438 5.631881 7.932297 0.000000 26 C 8.857044 3.028821 11.109146 1.403415 9.055263 27 C 7.962299 3.776224 9.767668 1.402980 7.730407 28 C 9.890747 4.412160 12.213930 2.425587 9.874991 29 C 9.095224 4.958604 11.002280 2.426154 8.670841 30 C 10.003758 5.220001 12.171359 2.803584 9.704553 31 C 11.227690 6.625273 13.442012 4.232498 10.778042 32 H 4.949321 4.213000 4.839761 5.688344 6.038053 33 H 3.201250 3.825258 6.132858 4.645050 3.870572 34 H 2.647805 4.607896 5.110942 6.047231 4.137262 35 H 6.405302 4.866567 5.734296 4.896558 6.523018 36 H 6.152442 5.780689 4.321937 6.396362 6.579980 37 H 7.008545 4.632711 5.936067 5.357773 7.591881 38 H 3.678724 5.670389 5.129836 5.621468 3.142203 39 H 4.691796 7.284384 3.373665 7.428696 4.286333 40 H 5.045817 8.512328 2.162479 9.984710 6.327349 41 H 5.781851 9.438571 2.145062 9.846780 5.547293 42 H 1.081159 6.943676 5.168472 8.197944 3.149534 43 H 7.613162 1.080621 9.823960 2.948924 8.471208 44 H 3.135538 8.483202 6.223115 8.494825 1.081424 45 H 9.016577 2.732669 11.352772 2.165018 9.442196 46 H 7.353353 4.039891 8.862689 2.146716 7.014144 47 H 10.746596 5.072575 13.204197 3.408813 10.791480 48 H 9.416314 5.900279 11.155546 3.409577 8.764097 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789026 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412599 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809076 6.140960 8.076903 7.520169 8.393512 33 H 5.727305 4.951795 6.827947 6.189637 7.032445 34 H 7.076055 6.504529 8.294652 7.811386 8.625124 35 H 6.233228 4.686407 7.173826 5.873089 7.024600 36 H 7.689896 6.364683 8.749191 7.605067 8.717514 37 H 6.515966 5.551574 7.614037 6.803160 7.744545 38 H 6.946666 5.273930 7.800520 6.349381 7.545215 39 H 8.816278 7.031317 9.703131 8.107511 9.392814 40 H 11.152199 10.244767 12.389576 11.576172 12.589722 41 H 11.226820 9.501266 12.161817 10.581850 11.873469 42 H 9.178192 8.513883 10.292382 9.702773 10.536519 43 H 2.922018 4.322267 4.257990 5.323015 5.301397 44 H 9.616557 8.142359 10.323965 8.960497 10.027141 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873114 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159098 48 H 3.874423 2.148438 3.409774 1.084889 2.157998 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349542 3.256752 0.000000 34 H 9.986030 2.608696 1.779508 0.000000 35 H 8.266585 3.059483 4.256100 4.744456 0.000000 36 H 9.996916 2.498633 4.714385 4.530199 1.776284 37 H 9.054050 2.475975 4.852741 4.878192 1.774341 38 H 8.712038 4.034417 2.594931 3.459951 3.484896 39 H 10.541867 4.311108 4.529481 4.582907 3.539238 40 H 13.947529 4.494090 6.149523 4.651343 6.448836 41 H 13.018729 5.798435 6.603173 6.119729 5.557036 42 H 11.806702 4.913067 3.585197 2.548466 6.840999 43 H 6.636067 5.145941 4.666822 5.390118 5.922854 44 H 11.003088 6.969289 4.764968 5.189422 7.118210 45 H 4.581693 6.841640 5.921429 7.089508 6.700879 46 H 4.598290 5.573126 4.474393 6.004457 3.824887 47 H 2.675034 8.954899 7.711436 9.130684 8.194674 48 H 2.675932 8.049126 6.686586 8.339455 6.087596 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985392 4.818030 0.000000 39 H 3.156934 4.701301 2.419882 0.000000 40 H 4.946955 6.144644 6.058696 4.950903 0.000000 41 H 4.514753 6.282558 4.776334 2.500048 4.299844 42 H 6.419379 7.185851 4.509529 5.359267 4.685722 43 H 6.815907 5.592986 6.665689 8.345517 9.351613 44 H 7.263750 8.337788 3.666704 4.672413 7.145977 45 H 8.002563 6.731923 7.467757 9.319653 11.188622 46 H 5.531305 4.935278 4.372100 6.015917 9.490380 47 H 9.736104 8.529813 8.827659 10.759596 13.291311 48 H 7.849264 7.213581 6.441349 8.084066 11.919402 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483949 7.607965 0.000000 44 H 5.816725 4.166479 9.292091 0.000000 45 H 11.664033 9.214854 2.259808 10.086245 0.000000 46 H 8.483762 7.969251 4.792893 7.401272 4.297257 47 H 13.212225 11.100626 4.707229 11.247385 2.453506 48 H 10.526907 10.113392 6.344825 8.934554 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886896925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3334. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3334. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1632 755. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000002461 -0.000001743 2 9 0.000000322 -0.000001912 -0.000000386 3 9 -0.000000144 0.000001214 0.000000297 4 8 -0.000000230 0.000001145 0.000000459 5 7 0.000000276 -0.000000982 0.000002527 6 7 0.000000191 -0.000000049 -0.000001424 7 7 -0.000000192 0.000000207 0.000003167 8 7 -0.000000209 -0.000000709 0.000004451 9 7 -0.000000209 0.000001964 -0.000000599 10 6 0.000000013 0.000000200 0.000000145 11 6 0.000000065 -0.000000440 -0.000001253 12 6 0.000000152 -0.000001008 0.000001292 13 6 -0.000000040 0.000000368 0.000000092 14 6 -0.000000074 0.000000837 -0.000002346 15 6 0.000000190 -0.000001040 -0.000001261 16 6 -0.000000046 -0.000000605 -0.000000054 17 6 -0.000000343 0.000001625 0.000000450 18 6 0.000000023 -0.000001063 -0.000001406 19 6 0.000000266 -0.000000372 0.000000130 20 6 -0.000000335 0.000001993 0.000000534 21 6 0.000000209 -0.000001420 0.000003284 22 6 0.000000524 -0.000002433 -0.000001660 23 6 -0.000000322 0.000000988 0.000000054 24 6 0.000000126 -0.000000367 -0.000001167 25 6 -0.000000153 0.000000356 0.000004613 26 6 0.000000353 -0.000001214 -0.000001303 27 6 -0.000000152 0.000001012 -0.000000985 28 6 0.000000265 -0.000000580 -0.000001210 29 6 -0.000000299 0.000001575 -0.000000685 30 6 -0.000000073 0.000000829 -0.000000920 31 6 -0.000000492 0.000001281 -0.000000537 32 1 0.000000252 -0.000001016 -0.000001695 33 1 0.000000190 -0.000001238 0.000001192 34 1 0.000000389 -0.000002003 0.000000805 35 1 -0.000000235 0.000001696 -0.000002057 36 1 -0.000000143 0.000001327 -0.000002273 37 1 -0.000000045 0.000000617 -0.000003333 38 1 -0.000000326 0.000001257 0.000001565 39 1 -0.000000464 0.000002452 0.000000688 40 1 0.000000168 -0.000001155 -0.000000281 41 1 -0.000000580 0.000002980 0.000000715 42 1 0.000000396 -0.000002423 0.000003021 43 1 0.000000633 -0.000003207 -0.000001859 44 1 -0.000000315 0.000001011 0.000005144 45 1 0.000000433 -0.000002187 -0.000001853 46 1 -0.000000232 0.000001515 -0.000000575 47 1 0.000000222 -0.000001154 -0.000001478 48 1 -0.000000494 0.000002585 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000053 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= 5.55D-11 DEPred=-1.16D-11 R=-4.77D+00 Trust test=-4.77D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00214 0.00270 0.00345 0.00501 Eigenvalues --- 0.00575 0.00975 0.01294 0.01491 0.01496 Eigenvalues --- 0.01797 0.01912 0.01952 0.02052 0.02063 Eigenvalues --- 0.02125 0.02132 0.02156 0.02162 0.02174 Eigenvalues --- 0.02179 0.02190 0.02202 0.02214 0.02231 Eigenvalues --- 0.02240 0.02260 0.02267 0.02289 0.02464 Eigenvalues --- 0.02505 0.02690 0.02908 0.03867 0.04086 Eigenvalues --- 0.04780 0.04942 0.05421 0.05593 0.05682 Eigenvalues --- 0.05718 0.05876 0.06109 0.06621 0.06967 Eigenvalues --- 0.07438 0.08147 0.08489 0.09293 0.12242 Eigenvalues --- 0.14034 0.14710 0.15692 0.15968 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16042 0.16085 0.16133 0.16864 0.17312 Eigenvalues --- 0.17767 0.18818 0.20068 0.21773 0.21991 Eigenvalues --- 0.22553 0.22716 0.23410 0.23709 0.24116 Eigenvalues --- 0.24130 0.24629 0.24766 0.24944 0.25011 Eigenvalues --- 0.25167 0.25735 0.25826 0.26150 0.26874 Eigenvalues --- 0.27479 0.28315 0.29166 0.29546 0.30617 Eigenvalues --- 0.31831 0.32800 0.33230 0.34436 0.34473 Eigenvalues --- 0.34491 0.34538 0.34816 0.34963 0.35323 Eigenvalues --- 0.35395 0.35418 0.35455 0.35475 0.35525 Eigenvalues --- 0.35557 0.35628 0.35677 0.35960 0.36032 Eigenvalues --- 0.36187 0.41296 0.41770 0.42205 0.42375 Eigenvalues --- 0.42910 0.44004 0.44890 0.45554 0.46211 Eigenvalues --- 0.46577 0.46706 0.47322 0.47451 0.47566 Eigenvalues --- 0.47839 0.48728 0.49126 0.49909 0.51860 Eigenvalues --- 0.53080 0.54044 0.55884 0.56709 0.61174 Eigenvalues --- 0.64309 0.65971 1.26493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.86718930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40309 0.59691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 -0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 -0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 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1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 0.00000 0.00000 -0.00000 0.00000 2.10875 A38 2.19251 -0.00000 -0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 0.00000 2.08303 A40 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 -0.00000 0.00000 -0.00000 0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 -0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 0.00000 -0.00000 2.21131 A57 1.92308 0.00000 -0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 -0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 -0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A73 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0.00000 -0.00000 0.00215 D80 -3.13938 -0.00000 -0.00000 0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 -0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 -0.00000 0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 -0.00000 0.00001 -0.00000 0.00001 -3.13623 D87 3.13909 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D88 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D89 -3.05431 0.00000 0.00005 -0.00000 0.00005 -3.05426 D90 0.08786 0.00000 0.00005 -0.00000 0.00005 0.08791 D91 0.09124 0.00000 0.00006 0.00000 0.00006 0.09130 D92 -3.04977 0.00000 0.00006 0.00000 0.00006 -3.04971 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13769 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 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=-2.192830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718975 2.571736 2 9 0 -3.568841 -1.114866 1.743984 3 9 0 -7.012121 -1.112369 -1.424071 4 8 0 -0.871095 0.270605 -1.266947 5 7 0 -2.118239 2.042417 0.710875 6 7 0 1.546816 -1.022801 0.238438 7 7 0 -1.809853 2.736455 -0.406746 8 7 0 -3.471546 3.764280 0.718446 9 7 0 8.643699 0.965886 -1.664654 10 6 0 -1.558201 -0.216472 -0.142145 11 6 0 -0.888705 -1.568579 0.262967 12 6 0 -1.428078 0.804228 1.013336 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805903 -2.525830 -0.929194 15 6 0 0.475536 -1.388876 0.874221 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518009 -0.261960 -1.770235 18 6 0 2.648905 -0.973440 1.062965 19 6 0 -5.305007 -1.120565 0.183593 20 6 0 -4.850699 -0.475124 -2.109712 21 6 0 -3.110333 2.667033 1.364986 22 6 0 2.401548 -1.319458 2.369134 23 6 0 -5.723651 -0.901295 -1.120641 24 6 0 3.943668 -0.566211 0.497774 25 6 0 -2.651647 3.756995 -0.358241 26 6 0 5.123768 -0.594172 1.256824 27 6 0 4.009812 -0.135923 -0.835954 28 6 0 6.332510 -0.201114 0.706607 29 6 0 5.213776 0.258848 -1.397569 30 6 0 6.385033 0.229471 -0.627706 31 6 0 7.630005 0.635314 -1.199664 32 1 0 -1.532182 -2.011899 1.029109 33 1 0 -0.368552 1.026909 1.163413 34 1 0 -1.846963 0.412238 1.940024 35 1 0 -0.149327 -2.116092 -1.698030 36 1 0 -1.796413 -2.689599 -1.361304 37 1 0 -0.407169 -3.491259 -0.606828 38 1 0 -1.060915 1.227205 -1.329413 39 1 0 -2.812357 0.062960 -2.526414 40 1 0 -5.990990 -1.455103 0.952555 41 1 0 -5.211086 -0.316736 -3.119856 42 1 0 -3.525283 2.297380 2.292390 43 1 0 3.084629 -1.357252 3.205623 44 1 0 -2.664877 4.518215 -1.126256 45 1 0 5.105341 -0.931678 2.287816 46 1 0 3.098886 -0.115111 -1.423486 47 1 0 7.238913 -0.227633 1.301971 48 1 0 5.253815 0.591385 -2.429461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617029 4.273531 6.296785 0.000000 5 N 5.082221 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333394 8.719366 3.128159 4.801186 7 N 5.938628 4.748932 6.550724 2.775181 1.351247 8 N 7.163060 4.986709 6.395917 4.786428 2.190048 9 N 9.353604 12.848910 15.794990 9.548450 11.073453 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678666 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095184 6.384349 2.817512 5.028015 15 C 1.750721 4.145909 7.837321 3.025209 4.304430 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256530 9.976977 4.400743 5.651993 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965214 3.828398 6.106280 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143887 5.872010 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634911 11.136476 5.195811 6.602808 25 C 7.080389 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721807 12.439274 6.561681 7.726340 27 C 4.975406 8.065383 11.080719 4.916735 6.685122 28 C 6.079799 9.997393 13.544348 7.483941 8.743490 29 C 6.293331 9.428193 12.302581 6.086285 7.834865 30 C 6.767833 10.320454 13.487715 7.284348 8.796830 31 C 8.192769 11.710779 14.747766 8.509186 10.032864 32 H 2.768924 2.337455 6.070994 3.304351 4.108797 33 H 3.281923 3.894370 7.443695 2.594455 2.073030 34 H 3.417232 2.309836 6.349835 3.355151 2.059583 35 H 4.381173 4.954089 6.941215 2.530436 5.193519 36 H 4.784080 3.906930 5.449331 3.102889 5.175855 37 H 3.818350 4.601057 7.067700 3.847415 5.940174 38 H 5.212760 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570783 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871476 3.456309 6.131599 4.880719 2.132128 43 H 2.447494 6.816436 11.110283 6.188825 6.697115 44 H 8.014282 6.386473 7.119740 4.612986 3.131045 45 H 4.436513 8.693144 12.674527 7.056885 7.969448 46 H 4.904954 7.449226 10.160068 3.991746 6.035630 47 H 6.779533 10.853115 14.536369 8.521726 9.646699 48 H 7.116723 9.907987 12.424442 6.242505 8.143365 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952015 2.254707 0.000000 9 N 7.611989 10.676797 12.660542 0.000000 10 C 3.230502 2.975420 4.499766 10.382426 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576101 2.428145 3.608965 10.422977 1.547222 13 C 4.672470 3.426077 4.412439 11.827504 1.535093 14 C 3.026177 5.382612 7.027507 10.100889 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521874 4.314761 4.692222 12.926488 2.578010 17 C 5.501463 3.710444 4.733530 12.223989 2.548253 18 C 1.377274 5.983636 7.747555 6.865744 4.441288 19 C 6.852740 5.238435 5.244936 14.224475 3.868080 20 C 6.836809 4.739312 5.279498 13.578416 3.844316 21 C 6.047564 2.198887 1.323798 12.256831 3.604880 22 C 2.314830 6.472390 7.941183 7.775519 4.816919 23 C 7.397401 5.390796 5.497437 14.498381 4.333290 24 C 2.453697 6.695429 8.589951 5.395712 5.549990 25 C 6.389802 1.323809 1.353345 11.708196 4.126835 26 C 3.743718 7.869921 9.652222 4.833087 6.837287 27 C 2.829703 6.504097 8.578955 4.834629 5.611651 28 C 4.878240 8.727368 10.575633 3.510892 7.936243 29 C 4.214943 7.513431 9.602104 3.512208 6.903746 30 C 5.072153 8.572628 10.557422 2.592130 7.970546 31 C 6.467045 9.703320 11.692476 1.163215 9.288004 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953899 2.732270 4.161703 9.445758 2.160033 34 H 4.058629 3.303134 3.920167 11.106495 2.194103 35 H 2.796800 5.288854 7.173234 9.317564 2.830948 36 H 4.063812 5.509394 6.984554 11.065736 2.767571 37 H 3.259727 6.386860 7.986839 10.144129 3.502147 38 H 3.784302 1.920953 4.054827 9.713918 1.934193 39 H 5.275004 3.556063 4.966228 11.523851 2.708455 40 H 7.583888 6.074435 5.800376 15.062705 4.730981 41 H 7.579307 5.315198 5.866282 13.989918 4.713850 42 H 6.400665 3.228130 2.152204 12.865271 4.014452 43 H 3.358708 7.332367 8.683293 7.747247 5.836506 44 H 7.092503 2.103195 2.149898 11.865614 4.960894 45 H 4.107476 8.278634 9.903431 5.634070 7.128747 46 H 2.448431 5.767228 7.925158 5.654349 4.831209 47 H 5.844943 9.673970 11.445077 3.492674 8.914865 48 H 4.844081 7.654287 9.803495 3.495211 7.231045 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823900 4.489788 17 C 3.571331 3.640444 1.397044 3.631526 4.920517 18 C 3.675442 4.447961 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534499 3.629881 6.126947 5.435964 22 C 3.914558 4.584132 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567725 7.048563 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171471 6.703842 8.343153 6.608402 4.731173 27 C 5.220689 5.820172 7.063425 5.376937 4.121370 28 C 7.362929 7.831445 9.446997 7.683560 5.978547 29 C 6.583096 7.086899 8.333324 6.649086 5.506991 30 C 7.545432 8.004253 9.448406 7.706629 6.308485 31 C 8.919913 9.326026 10.747598 9.012798 7.719117 32 H 1.094335 2.818095 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146351 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618947 6.467339 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621943 43 H 4.948865 5.462842 7.198157 5.796423 3.499114 44 H 6.491055 4.461079 5.036185 7.287879 6.982680 45 H 6.358793 6.879189 8.610630 6.916161 4.862343 46 H 4.567010 5.222710 6.218392 4.615547 3.712668 47 H 8.302761 8.732971 10.430684 8.659034 6.875661 48 H 7.045932 7.519697 8.582963 6.977679 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771543 4.309850 6.820050 4.534113 4.997555 22 C 6.660713 7.300262 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804682 1.470268 9.270599 9.173232 25 C 4.905292 4.346989 7.245184 5.578933 5.080779 26 C 9.131360 9.162629 2.511249 10.497060 10.527950 27 C 8.120316 7.586624 2.481812 9.422041 8.958023 28 C 10.327248 10.157322 3.780532 11.685493 11.535637 29 C 9.441330 8.755239 3.761825 10.726027 10.116300 30 C 10.472349 9.980838 4.273642 11.795671 11.354932 31 C 11.817826 11.198610 5.702537 13.126730 12.563010 32 H 2.737932 3.852548 4.308252 3.967818 4.819381 33 H 4.139407 4.492945 3.621675 5.471771 5.749704 34 H 2.893094 4.124676 4.785621 4.170443 5.119590 35 H 4.558652 3.845913 4.093757 5.577869 4.996515 36 H 3.360820 3.004089 5.346320 4.142320 3.846125 37 H 4.537179 4.632409 4.297350 5.498524 5.576799 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702273 4.801583 7.094389 4.392811 5.368614 43 H 7.579189 8.339883 2.219944 8.920464 9.591682 44 H 5.792389 4.898226 7.949040 6.362533 5.538812 45 H 9.254308 9.553977 2.745193 10.622560 10.893550 46 H 7.358399 6.627602 2.668642 8.615049 7.987266 47 H 11.258206 11.187091 4.656342 12.625293 12.564217 48 H 9.781290 8.837855 4.629392 11.011246 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.808000 2.539193 9.807579 0.000000 25 C 2.089958 7.664446 5.631885 7.932279 0.000000 26 C 8.857064 3.028821 11.109148 1.403415 9.055284 27 C 7.962234 3.776222 9.767658 1.402980 7.730334 28 C 9.890755 4.412160 12.213931 2.425587 9.874999 29 C 9.095156 4.958602 11.002269 2.426154 8.670762 30 C 10.003725 5.219998 12.171353 2.803583 9.704516 31 C 11.227652 6.625271 13.442006 4.232498 10.777998 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825265 6.132859 4.645034 3.870572 34 H 2.647805 4.607901 5.110943 6.047219 4.137262 35 H 6.405304 4.866560 5.734300 4.896560 6.523021 36 H 6.152443 5.780685 4.321938 6.396364 6.579980 37 H 7.008545 4.632705 5.936067 5.357783 7.591881 38 H 3.678724 5.670396 5.129835 5.621460 3.142203 39 H 4.691799 7.284385 3.373665 7.428691 4.286339 40 H 5.045819 8.512331 2.162479 9.984707 6.327351 41 H 5.781855 9.438572 2.145062 9.846777 5.547300 42 H 1.081159 6.943683 5.168475 8.197929 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471217 44 H 3.135537 8.483209 6.223120 8.494806 1.081424 45 H 9.016632 2.732670 11.352778 2.165018 9.442253 46 H 7.353252 4.039889 8.862672 2.146716 7.014028 47 H 10.746625 5.072575 13.204201 3.408813 10.791512 48 H 9.416216 5.900276 11.155530 3.409577 8.763981 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520174 8.393514 33 H 5.727321 4.951738 6.827953 6.189582 7.032419 34 H 7.076067 6.504487 8.294655 7.811344 8.625103 35 H 6.233212 4.686436 7.173816 5.873116 7.024608 36 H 7.689884 6.364707 8.749183 7.605091 8.717522 37 H 6.515948 5.551621 7.614030 6.803206 7.744565 38 H 6.946679 5.273888 7.800526 6.349339 7.545198 39 H 8.816281 7.031302 9.703132 8.107496 9.392806 40 H 11.152203 10.244756 12.389577 11.576161 12.589716 41 H 11.226821 9.501256 12.161818 10.581839 11.873463 42 H 9.178211 8.513822 10.292389 9.702710 10.536488 43 H 2.922020 4.322262 4.257989 5.323010 5.301393 44 H 9.616578 8.142282 10.323974 8.960413 10.027101 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349514 3.256751 0.000000 34 H 9.986007 2.608695 1.779508 0.000000 35 H 8.266595 3.059483 4.256098 4.744456 0.000000 36 H 9.996925 2.498634 4.714383 4.530200 1.776284 37 H 9.054072 2.475975 4.852740 4.878191 1.774342 38 H 8.712018 4.034417 2.594931 3.459951 3.484897 39 H 10.541858 4.311106 4.529482 4.582908 3.539240 40 H 13.947522 4.494090 6.149525 4.651345 6.448840 41 H 13.018723 5.798433 6.603174 6.119731 5.557039 42 H 11.806666 4.913066 3.585198 2.548467 6.841000 43 H 6.636062 5.145942 4.666830 5.390124 5.922847 44 H 11.003040 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921473 7.089542 6.700846 46 H 4.598290 5.573134 4.474302 6.004392 3.824943 47 H 2.675034 8.954896 7.711458 9.130701 8.194655 48 H 2.675931 8.049133 6.686511 8.339397 6.087640 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701299 2.419882 0.000000 40 H 4.946959 6.144644 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419380 7.185850 4.509529 5.359270 4.685723 43 H 6.815903 5.592980 6.665696 8.345520 9.351617 44 H 7.263750 8.337789 3.666703 4.672418 7.145979 45 H 8.002535 6.731879 7.467787 9.319660 11.188630 46 H 5.531348 4.935356 4.372026 6.015892 9.490363 47 H 9.736088 8.529792 8.827677 10.759601 13.291316 48 H 7.849300 7.213648 6.441287 8.084044 11.919386 41 42 43 44 45 41 H 0.000000 42 H 6.242431 0.000000 43 H 10.483952 7.607974 0.000000 44 H 5.816732 4.166479 9.292100 0.000000 45 H 11.664036 9.214907 2.259814 10.086304 0.000000 46 H 8.483747 7.969158 4.792888 7.401150 4.297256 47 H 13.212228 11.100655 4.707230 11.247418 2.453508 48 H 10.526893 10.113301 6.344819 8.934429 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890625187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1638 1443. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002593 -0.000001754 2 9 0.000000355 -0.000001885 -0.000000359 3 9 -0.000000241 0.000001222 0.000000253 4 8 -0.000000222 0.000001218 0.000000530 5 7 -0.000000025 -0.000000713 0.000002592 6 7 0.000000024 -0.000000236 -0.000001221 7 7 -0.000000097 0.000000359 0.000003119 8 7 0.000000006 -0.000000944 0.000004646 9 7 -0.000000361 0.000001883 -0.000000524 10 6 -0.000000044 0.000000080 0.000000148 11 6 0.000000100 -0.000000331 -0.000001358 12 6 0.000000191 -0.000001139 0.000001153 13 6 -0.000000074 0.000000370 0.000000213 14 6 -0.000000103 0.000000909 -0.000002317 15 6 0.000000237 -0.000000868 -0.000001443 16 6 0.000000142 -0.000000591 -0.000000120 17 6 -0.000000316 0.000001673 0.000000479 18 6 0.000000259 -0.000001009 -0.000001403 19 6 0.000000023 -0.000000358 -0.000000097 20 6 -0.000000371 0.000001977 0.000000497 21 6 0.000000148 -0.000001456 0.000003359 22 6 0.000000453 -0.000002355 -0.000001656 23 6 -0.000000164 0.000000939 0.000000298 24 6 0.000000129 -0.000000413 -0.000001187 25 6 -0.000000109 0.000000239 0.000004334 26 6 0.000000242 -0.000001134 -0.000001451 27 6 -0.000000164 0.000000918 -0.000000797 28 6 0.000000112 -0.000000541 -0.000001303 29 6 -0.000000222 0.000001524 -0.000000608 30 6 -0.000000106 0.000000796 -0.000000870 31 6 -0.000000221 0.000001412 -0.000000688 32 1 0.000000247 -0.000001106 -0.000001647 33 1 0.000000204 -0.000001203 0.000001199 34 1 0.000000344 -0.000002025 0.000000845 35 1 -0.000000263 0.000001681 -0.000002008 36 1 -0.000000170 0.000001303 -0.000002289 37 1 -0.000000014 0.000000580 -0.000003361 38 1 -0.000000289 0.000001306 0.000001526 39 1 -0.000000469 0.000002456 0.000000670 40 1 0.000000233 -0.000001150 -0.000000267 41 1 -0.000000570 0.000002985 0.000000728 42 1 0.000000379 -0.000002414 0.000003019 43 1 0.000000638 -0.000003172 -0.000001852 44 1 -0.000000338 0.000001056 0.000005136 45 1 0.000000449 -0.000002181 -0.000001797 46 1 -0.000000267 0.000001496 -0.000000609 47 1 0.000000252 -0.000001131 -0.000001466 48 1 -0.000000472 0.000002568 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000022 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 48 DE= -5.05D-11 DEPred=-2.19D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00182 0.00269 0.00343 0.00502 Eigenvalues --- 0.00568 0.00977 0.01285 0.01482 0.01499 Eigenvalues --- 0.01796 0.01921 0.01954 0.02053 0.02063 Eigenvalues --- 0.02125 0.02132 0.02161 0.02162 0.02174 Eigenvalues --- 0.02179 0.02191 0.02203 0.02215 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02469 Eigenvalues --- 0.02506 0.02692 0.02910 0.03879 0.04076 Eigenvalues --- 0.04848 0.04957 0.05427 0.05599 0.05685 Eigenvalues --- 0.05722 0.05860 0.06114 0.06646 0.06949 Eigenvalues --- 0.07457 0.08179 0.08517 0.09299 0.12333 Eigenvalues --- 0.14582 0.14939 0.15699 0.15966 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16034 0.16080 0.16131 0.16843 0.17408 Eigenvalues --- 0.17787 0.18835 0.19984 0.21939 0.22143 Eigenvalues --- 0.22701 0.22800 0.23389 0.23790 0.24085 Eigenvalues --- 0.24176 0.24625 0.24749 0.24950 0.25007 Eigenvalues --- 0.25158 0.25735 0.25828 0.26336 0.26905 Eigenvalues --- 0.27455 0.28396 0.29076 0.29555 0.30813 Eigenvalues --- 0.32051 0.32782 0.33086 0.34435 0.34471 Eigenvalues --- 0.34497 0.34537 0.34810 0.34939 0.35351 Eigenvalues --- 0.35398 0.35420 0.35459 0.35476 0.35539 Eigenvalues --- 0.35558 0.35630 0.35697 0.35939 0.36036 Eigenvalues --- 0.36191 0.41208 0.41758 0.42333 0.42438 Eigenvalues --- 0.42915 0.44404 0.44902 0.45554 0.46254 Eigenvalues --- 0.46540 0.46706 0.47304 0.47446 0.47566 Eigenvalues --- 0.47817 0.48783 0.49153 0.49976 0.51898 Eigenvalues --- 0.53098 0.54110 0.55896 0.56719 0.60967 Eigenvalues --- 0.64158 0.66128 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.87276529D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61753 0.38247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 0.00000 -0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 -0.00000 0.00000 1.92012 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.854327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718961 2.571737 2 9 0 -3.568843 -1.114875 1.743979 3 9 0 -7.012117 -1.112372 -1.424082 4 8 0 -0.871095 0.270616 -1.266941 5 7 0 -2.118248 2.042416 0.710887 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809861 2.736461 -0.406730 8 7 0 -3.471563 3.764273 0.718461 9 7 0 8.643708 0.965858 -1.664664 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568574 0.262965 12 6 0 -1.428084 0.804228 1.013344 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805899 -2.525821 -0.929198 15 6 0 0.475538 -1.388870 0.874220 16 6 0 -3.968699 -0.894941 0.470486 17 6 0 -3.518007 -0.261953 -1.770236 18 6 0 2.648907 -0.973434 1.062964 19 6 0 -5.305006 -1.120571 0.183585 20 6 0 -4.850695 -0.475119 -2.109717 21 6 0 -3.110348 2.667025 1.364997 22 6 0 2.401548 -1.319446 2.369134 23 6 0 -5.723648 -0.901297 -1.120649 24 6 0 3.943671 -0.566210 0.497772 25 6 0 -2.651660 3.756997 -0.358223 26 6 0 5.123767 -0.594148 1.256830 27 6 0 4.009821 -0.135952 -0.835965 28 6 0 6.332511 -0.201097 0.706611 29 6 0 5.213787 0.258812 -1.397583 30 6 0 6.385039 0.229457 -0.627712 31 6 0 7.630012 0.635293 -1.199672 32 1 0 -1.532179 -2.011898 1.029107 33 1 0 -0.368558 1.026912 1.163423 34 1 0 -1.846970 0.412233 1.940029 35 1 0 -0.149324 -2.116079 -1.698034 36 1 0 -1.796408 -2.689591 -1.361308 37 1 0 -0.407163 -3.491250 -0.606836 38 1 0 -1.060917 1.227216 -1.329403 39 1 0 -2.812354 0.062973 -2.526412 40 1 0 -5.990989 -1.455115 0.952544 41 1 0 -5.211081 -0.316727 -3.119860 42 1 0 -3.525299 2.297366 2.292398 43 1 0 3.084628 -1.357239 3.205624 44 1 0 -2.664891 4.518221 -1.126235 45 1 0 5.105336 -0.931629 2.287830 46 1 0 3.098898 -0.115157 -1.423503 47 1 0 7.238910 -0.227597 1.301980 48 1 0 5.253829 0.591325 -2.429482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082212 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801194 7 N 5.938619 4.748932 6.550724 2.775182 1.351247 8 N 7.163050 4.986706 6.395912 4.786428 2.190048 9 N 9.353604 12.848918 15.794991 9.548456 11.073478 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678658 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136476 5.195812 6.602819 25 C 7.080379 5.384758 6.622718 4.018835 2.089811 26 C 4.705028 8.721809 12.439273 6.561677 7.726339 27 C 4.975406 8.065392 11.080721 4.916745 6.685153 28 C 6.079800 9.997396 13.544347 7.483940 8.743495 29 C 6.293331 9.428203 12.302583 6.086295 7.834898 30 C 6.767833 10.320461 13.487716 7.284352 8.796850 31 C 8.192770 11.710787 14.747767 8.509191 10.032887 32 H 2.768925 2.337455 6.070997 3.304351 4.108796 33 H 3.281913 3.894370 7.443695 2.594454 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954087 6.941210 2.530437 5.193520 36 H 4.784083 3.906926 5.449328 3.102892 5.175855 37 H 3.818357 4.601056 7.067699 3.847416 5.940174 38 H 5.212753 4.606600 6.395265 0.977250 2.438296 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871468 3.456305 6.131593 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188821 6.697111 44 H 8.014272 6.386472 7.119738 4.612987 3.131045 45 H 4.436514 8.693143 12.674526 7.056877 7.969433 46 H 4.904955 7.449239 10.160072 3.991764 6.035675 47 H 6.779534 10.853117 14.536368 8.521722 9.646697 48 H 7.116723 9.907999 12.424445 6.242520 8.143409 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676823 12.660577 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422995 1.547222 13 C 4.672472 3.426078 4.412435 11.827509 1.535093 14 C 3.026173 5.382614 7.027506 10.100881 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926493 2.578010 17 C 5.501464 3.710444 4.733526 12.223991 2.548253 18 C 1.377274 5.983640 7.747562 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224480 3.868080 20 C 6.836809 4.739312 5.279493 13.578417 3.844316 21 C 6.047572 2.198887 1.323798 12.256861 3.604879 22 C 2.314830 6.472386 7.941181 7.775519 4.816917 23 C 7.397402 5.390797 5.497432 14.498383 4.333290 24 C 2.453697 6.695439 8.589965 5.395712 5.549993 25 C 6.389810 1.323809 1.353345 11.708227 4.126834 26 C 3.743719 7.869917 9.652222 4.833087 6.837286 27 C 2.829702 6.504130 8.578992 4.834629 5.611662 28 C 4.878240 8.727371 10.575640 3.510892 7.936244 29 C 4.214942 7.513466 9.602146 3.512208 6.903756 30 C 5.072153 8.572648 10.557448 2.592130 7.970553 31 C 6.467045 9.703344 11.692507 1.163215 9.288011 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953910 2.732269 4.161704 9.445779 2.160033 34 H 4.058637 3.303134 3.920167 11.106513 2.194103 35 H 2.796798 5.288856 7.173233 9.317557 2.830947 36 H 4.063809 5.509396 6.984551 11.065729 2.767571 37 H 3.259721 6.386861 7.986838 10.144115 3.502147 38 H 3.784306 1.920954 4.054827 9.713930 1.934193 39 H 5.275005 3.556063 4.966224 11.523852 2.708455 40 H 7.583890 6.074435 5.800372 15.062710 4.730981 41 H 7.579307 5.315198 5.866276 13.989917 4.713850 42 H 6.400674 3.228130 2.152204 12.865301 4.014450 43 H 3.358708 7.332361 8.683290 7.747248 5.836504 44 H 7.092511 2.103195 2.149898 11.865647 4.960894 45 H 4.107478 8.278617 9.903414 5.634070 7.128742 46 H 2.448429 5.767277 7.925210 5.654349 4.831225 47 H 5.844944 9.673965 11.445075 3.492674 8.914863 48 H 4.844080 7.654336 9.803551 3.495211 7.231060 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584129 6.196349 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567735 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703842 8.343152 6.608405 4.731174 27 C 5.220688 5.820197 7.063432 5.376925 4.121370 28 C 7.362930 7.831449 9.446998 7.683560 5.978547 29 C 6.583095 7.086924 8.333332 6.649073 5.506990 30 C 7.545432 8.004269 9.448410 7.706623 6.308485 31 C 8.919913 9.326043 10.747603 9.012790 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100561 2.874674 3.937484 6.406009 5.621944 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879178 8.610627 6.916171 4.862344 46 H 4.567008 5.222745 6.218403 4.615526 3.712667 47 H 8.302762 8.732969 10.430682 8.659038 6.875662 48 H 7.045930 7.519730 8.582973 6.977661 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820057 4.534108 4.997550 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905291 4.346987 7.245189 5.578931 5.080777 26 C 9.131360 9.162627 2.511249 10.497061 10.527949 27 C 8.120323 7.586628 2.481812 9.422046 8.958026 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441338 8.755243 3.761825 10.726033 10.116303 30 C 10.472354 9.980840 4.273642 11.795674 11.354933 31 C 11.817831 11.198612 5.702537 13.126734 12.563011 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621681 5.471772 5.749704 34 H 2.893094 4.124676 4.785627 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142316 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094397 4.392805 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949045 6.362532 5.538810 45 H 9.254306 9.553973 2.745193 10.622559 10.893547 46 H 7.358409 6.627610 2.668642 8.615057 7.987271 47 H 11.258206 11.187088 4.656342 12.625293 12.564215 48 H 9.781299 8.837862 4.629392 11.011254 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808014 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631883 7.932292 0.000000 26 C 8.857065 3.028821 11.109147 1.403415 9.055282 27 C 7.962268 3.776223 9.767661 1.402980 7.730370 28 C 9.890762 4.412160 12.213931 2.425587 9.875004 29 C 9.095194 4.958603 11.002273 2.426154 8.670803 30 C 10.003749 5.219999 12.171355 2.803583 9.704540 31 C 11.227680 6.625272 13.442008 4.232498 10.778027 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825262 6.132859 4.645046 3.870572 34 H 2.647805 4.607901 5.110944 6.047229 4.137262 35 H 6.405303 4.866563 5.734296 4.896557 6.523021 36 H 6.152439 5.780687 4.321935 6.396362 6.579980 37 H 7.008543 4.632708 5.936066 5.357777 7.591881 38 H 3.678724 5.670391 5.129835 5.621464 3.142204 39 H 4.691796 7.284383 3.373665 7.428691 4.286337 40 H 5.045814 8.512333 2.162479 9.984710 6.327349 41 H 5.781850 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943683 5.168469 8.197943 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483205 6.223118 8.494818 1.081424 45 H 9.016617 2.732669 11.352777 2.165018 9.442235 46 H 7.353299 4.039890 8.862678 2.146716 7.014081 47 H 10.746625 5.072575 13.204200 3.408813 10.791508 48 H 9.416266 5.900277 11.155535 3.409577 8.764038 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727320 4.951768 6.827958 6.189612 7.032437 34 H 7.076068 6.504509 8.294660 7.811368 8.625118 35 H 6.233217 4.686422 7.173817 5.873103 7.024602 36 H 7.689887 6.364696 8.749184 7.605079 8.717516 37 H 6.515952 5.551600 7.614029 6.803184 7.744553 38 H 6.946675 5.273907 7.800526 6.349359 7.545207 39 H 8.816278 7.031306 9.703130 8.107499 9.392807 40 H 11.152204 10.244762 12.389579 11.576167 12.589720 41 H 11.226819 9.501257 12.161815 10.581840 11.873463 42 H 9.178214 8.513855 10.292398 9.702746 10.536513 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616574 8.142319 10.323978 8.960455 10.027126 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349534 3.256750 0.000000 34 H 9.986023 2.608694 1.779508 0.000000 35 H 8.266589 3.059483 4.256101 4.744456 0.000000 36 H 9.996919 2.498634 4.714385 4.530199 1.776284 37 H 9.054059 2.475975 4.852741 4.878190 1.774342 38 H 8.712029 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539238 40 H 13.947527 4.494091 6.149525 4.651345 6.448836 41 H 13.018722 5.798435 6.603174 6.119731 5.557035 42 H 11.806694 4.913063 3.585199 2.548466 6.840998 43 H 6.636063 5.145942 4.666826 5.390123 5.922850 44 H 11.003070 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921460 7.089533 6.700857 46 H 4.598290 5.573132 4.474345 6.004423 3.824919 47 H 2.675034 8.954897 7.711456 9.130700 8.194660 48 H 2.675932 8.049131 6.686549 8.339427 6.087620 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156932 4.701300 2.419881 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359266 4.685717 43 H 6.815905 5.592983 6.665691 8.345517 9.351619 44 H 7.263751 8.337790 3.666704 4.672417 7.145977 45 H 8.002544 6.731893 7.467775 9.319656 11.188630 46 H 5.531330 4.935323 4.372057 6.015900 9.490371 47 H 9.736092 8.529796 8.827671 10.759597 13.291317 48 H 7.849284 7.213618 6.441316 8.084050 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816730 4.166479 9.292094 0.000000 45 H 11.664033 9.214895 2.259812 10.086284 0.000000 46 H 8.483750 7.969202 4.792890 7.401205 4.297257 47 H 13.212225 11.100656 4.707229 11.247412 2.453507 48 H 10.526895 10.113349 6.344821 8.934489 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888200707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1460 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3496 3066. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000002615 -0.000001809 2 9 0.000000364 -0.000001879 -0.000000369 3 9 -0.000000220 0.000001223 0.000000273 4 8 -0.000000260 0.000001263 0.000000521 5 7 0.000000130 -0.000000847 0.000002505 6 7 0.000000127 -0.000000207 -0.000001231 7 7 -0.000000208 0.000000336 0.000003244 8 7 0.000000017 -0.000000759 0.000004501 9 7 -0.000000357 0.000001893 -0.000000522 10 6 -0.000000010 0.000000082 0.000000175 11 6 0.000000081 -0.000000296 -0.000001338 12 6 0.000000140 -0.000001050 0.000001178 13 6 -0.000000058 0.000000378 0.000000162 14 6 -0.000000089 0.000000894 -0.000002310 15 6 0.000000184 -0.000000910 -0.000001361 16 6 0.000000098 -0.000000617 -0.000000067 17 6 -0.000000327 0.000001664 0.000000472 18 6 0.000000205 -0.000001032 -0.000001386 19 6 0.000000077 -0.000000353 -0.000000040 20 6 -0.000000372 0.000001971 0.000000517 21 6 0.000000226 -0.000001526 0.000003359 22 6 0.000000499 -0.000002327 -0.000001704 23 6 -0.000000197 0.000000960 0.000000193 24 6 0.000000109 -0.000000417 -0.000001216 25 6 -0.000000158 0.000000253 0.000004338 26 6 0.000000203 -0.000001164 -0.000001461 27 6 -0.000000173 0.000000922 -0.000000748 28 6 0.000000137 -0.000000607 -0.000001162 29 6 -0.000000386 0.000001541 -0.000000675 30 6 -0.000000198 0.000000769 -0.000000828 31 6 -0.000000021 0.000001477 -0.000000780 32 1 0.000000240 -0.000001102 -0.000001656 33 1 0.000000177 -0.000001207 0.000001191 34 1 0.000000354 -0.000002043 0.000000853 35 1 -0.000000254 0.000001691 -0.000002018 36 1 -0.000000181 0.000001304 -0.000002296 37 1 -0.000000013 0.000000577 -0.000003355 38 1 -0.000000262 0.000001275 0.000001520 39 1 -0.000000468 0.000002443 0.000000676 40 1 0.000000209 -0.000001148 -0.000000273 41 1 -0.000000565 0.000002980 0.000000738 42 1 0.000000348 -0.000002446 0.000003089 43 1 0.000000624 -0.000003171 -0.000001859 44 1 -0.000000337 0.000001043 0.000005144 45 1 0.000000457 -0.000002200 -0.000001808 46 1 -0.000000246 0.000001519 -0.000000591 47 1 0.000000277 -0.000001141 -0.000001487 48 1 -0.000000449 0.000002605 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000029 Search for a local minimum. Step number 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 49 DE= 5.00D-12 DEPred=-6.85D-12 R=-7.30D-01 Trust test=-7.30D-01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00241 0.00268 0.00347 0.00482 Eigenvalues --- 0.00560 0.00976 0.01280 0.01488 0.01495 Eigenvalues --- 0.01798 0.01901 0.01952 0.02052 0.02063 Eigenvalues --- 0.02125 0.02132 0.02157 0.02163 0.02175 Eigenvalues --- 0.02178 0.02190 0.02203 0.02214 0.02231 Eigenvalues --- 0.02240 0.02260 0.02268 0.02290 0.02467 Eigenvalues --- 0.02506 0.02692 0.02908 0.03874 0.04069 Eigenvalues --- 0.04782 0.04956 0.05427 0.05596 0.05685 Eigenvalues --- 0.05716 0.05870 0.06102 0.06640 0.06967 Eigenvalues --- 0.07424 0.08136 0.08514 0.09294 0.12204 Eigenvalues --- 0.14321 0.14717 0.15711 0.15967 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16036 0.16086 0.16127 0.16856 0.17378 Eigenvalues --- 0.17746 0.18795 0.20115 0.21905 0.22064 Eigenvalues --- 0.22625 0.22713 0.23401 0.23685 0.24107 Eigenvalues --- 0.24160 0.24621 0.24773 0.24951 0.25010 Eigenvalues --- 0.25145 0.25741 0.25832 0.26248 0.26888 Eigenvalues --- 0.27468 0.28390 0.29153 0.29556 0.30690 Eigenvalues --- 0.31989 0.32817 0.33313 0.34437 0.34479 Eigenvalues --- 0.34492 0.34540 0.34818 0.34924 0.35304 Eigenvalues --- 0.35397 0.35420 0.35460 0.35477 0.35532 Eigenvalues --- 0.35560 0.35634 0.35685 0.35957 0.36030 Eigenvalues --- 0.36220 0.41223 0.41743 0.42286 0.42371 Eigenvalues --- 0.42908 0.44234 0.44874 0.45559 0.46295 Eigenvalues --- 0.46614 0.46746 0.47315 0.47458 0.47565 Eigenvalues --- 0.47798 0.48780 0.49157 0.50039 0.51828 Eigenvalues --- 0.53082 0.54079 0.55879 0.56712 0.61122 Eigenvalues --- 0.64172 0.66201 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.51964652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44513 0.55487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.945648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718968 2.571737 2 9 0 -3.568842 -1.114870 1.743982 3 9 0 -7.012119 -1.112370 -1.424075 4 8 0 -0.871095 0.270610 -1.266945 5 7 0 -2.118243 2.042417 0.710880 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809858 2.736458 -0.406739 8 7 0 -3.471554 3.764277 0.718454 9 7 0 8.643703 0.965873 -1.664658 10 6 0 -1.558202 -0.216470 -0.142144 11 6 0 -0.888704 -1.568577 0.262966 12 6 0 -1.428081 0.804228 1.013339 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805901 -2.525826 -0.929196 15 6 0 0.475537 -1.388873 0.874220 16 6 0 -3.968698 -0.894939 0.470489 17 6 0 -3.518009 -0.261957 -1.770235 18 6 0 2.648906 -0.973437 1.062964 19 6 0 -5.305007 -1.120568 0.183590 20 6 0 -4.850698 -0.475122 -2.109714 21 6 0 -3.110340 2.667029 1.364991 22 6 0 2.401548 -1.319452 2.369134 23 6 0 -5.723649 -0.901296 -1.120644 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651653 3.756996 -0.358233 26 6 0 5.123768 -0.594161 1.256827 27 6 0 4.009816 -0.135936 -0.835959 28 6 0 6.332510 -0.201106 0.706609 29 6 0 5.213781 0.258832 -1.397575 30 6 0 6.385036 0.229464 -0.627709 31 6 0 7.630008 0.635304 -1.199668 32 1 0 -1.532181 -2.011898 1.029108 33 1 0 -0.368554 1.026910 1.163417 34 1 0 -1.846966 0.412236 1.940026 35 1 0 -0.149325 -2.116086 -1.698032 36 1 0 -1.796411 -2.689595 -1.361307 37 1 0 -0.407166 -3.491255 -0.606832 38 1 0 -1.060916 1.227210 -1.329409 39 1 0 -2.812356 0.062965 -2.526413 40 1 0 -5.990989 -1.455108 0.952551 41 1 0 -5.211084 -0.316732 -3.119858 42 1 0 -3.525290 2.297374 2.292394 43 1 0 3.084628 -1.357246 3.205624 44 1 0 -2.664884 4.518217 -1.126247 45 1 0 5.105339 -0.931656 2.287823 46 1 0 3.098892 -0.115132 -1.423494 47 1 0 7.238911 -0.227617 1.301976 48 1 0 5.253822 0.591357 -2.429470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128160 4.801190 7 N 5.938624 4.748932 6.550723 2.775181 1.351247 8 N 7.163055 4.986707 6.395915 4.786429 2.190048 9 N 9.353604 12.848914 15.794991 9.548453 11.073465 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145909 7.837321 3.025209 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828396 6.106278 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143885 5.872008 23 C 7.496050 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634913 11.136476 5.195812 6.602813 25 C 7.080384 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721807 12.439273 6.561679 7.726340 27 C 4.975406 8.065387 11.080720 4.916739 6.685136 28 C 6.079799 9.997394 13.544348 7.483941 8.743492 29 C 6.293331 9.428197 12.302582 6.086290 7.834880 30 C 6.767833 10.320457 13.487716 7.284350 8.796839 31 C 8.192770 11.710783 14.747767 8.509189 10.032875 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281918 3.894370 7.443695 2.594454 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941213 2.530436 5.193520 36 H 4.784081 3.906928 5.449330 3.102890 5.175855 37 H 3.818354 4.601057 7.067700 3.847415 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456307 6.131597 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188823 6.697113 44 H 8.014278 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693143 12.674527 7.056882 7.969441 46 H 4.904955 7.449232 10.160070 3.991755 6.035650 47 H 6.779534 10.853116 14.536368 8.521725 9.646698 48 H 7.116723 9.907992 12.424444 6.242512 8.143385 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611989 10.676810 12.660559 0.000000 10 C 3.230503 2.975420 4.499766 10.382430 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422986 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027507 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314761 4.692220 12.926490 2.578010 17 C 5.501464 3.710443 4.733528 12.223991 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238435 5.244935 14.224478 3.868080 20 C 6.836809 4.739312 5.279496 13.578417 3.844316 21 C 6.047567 2.198887 1.323798 12.256845 3.604879 22 C 2.314830 6.472389 7.941182 7.775519 4.816918 23 C 7.397401 5.390796 5.497435 14.498383 4.333290 24 C 2.453697 6.695434 8.589957 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708211 4.126834 26 C 3.743718 7.869920 9.652221 4.833087 6.837286 27 C 2.829702 6.504113 8.578972 4.834629 5.611656 28 C 4.878240 8.727370 10.575636 3.510892 7.936243 29 C 4.214942 7.513447 9.602123 3.512208 6.903751 30 C 5.072153 8.572638 10.557434 2.592131 7.970549 31 C 6.467045 9.703332 11.692491 1.163215 9.288007 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953904 2.732270 4.161703 9.445768 2.160033 34 H 4.058632 3.303134 3.920167 11.106503 2.194103 35 H 2.796799 5.288855 7.173234 9.317561 2.830948 36 H 4.063811 5.509395 6.984553 11.065733 2.767571 37 H 3.259724 6.386860 7.986839 10.144123 3.502147 38 H 3.784304 1.920953 4.054827 9.713925 1.934193 39 H 5.275005 3.556063 4.966227 11.523852 2.708455 40 H 7.583889 6.074435 5.800374 15.062707 4.730981 41 H 7.579307 5.315197 5.866280 13.989919 4.713850 42 H 6.400669 3.228130 2.152204 12.865285 4.014452 43 H 3.358708 7.332365 8.683291 7.747248 5.836505 44 H 7.092507 2.103195 2.149898 11.865631 4.960894 45 H 4.107477 8.278627 9.903423 5.634070 7.128745 46 H 2.448430 5.767250 7.925182 5.654349 4.831216 47 H 5.844944 9.673968 11.445077 3.492674 8.914864 48 H 4.844080 7.654310 9.803521 3.495211 7.231052 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048565 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703842 8.343152 6.608403 4.731174 27 C 5.220689 5.820183 7.063428 5.376932 4.121370 28 C 7.362930 7.831446 9.446998 7.683560 5.978547 29 C 6.583095 7.086910 8.333328 6.649080 5.506990 30 C 7.545432 8.004260 9.448408 7.706627 6.308485 31 C 8.919913 9.326034 10.747601 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621943 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358794 6.879184 8.610629 6.916165 4.862343 46 H 4.567009 5.222725 6.218397 4.615537 3.712667 47 H 8.302761 8.732970 10.430683 8.659035 6.875662 48 H 7.045931 7.519712 8.582968 6.977671 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309849 6.820053 4.534111 4.997553 22 C 6.660713 7.300261 1.373678 8.012935 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905291 4.346988 7.245187 5.578932 5.080778 26 C 9.131360 9.162629 2.511249 10.497060 10.527950 27 C 8.120319 7.586626 2.481812 9.422043 8.958025 28 C 10.327248 10.157322 3.780532 11.685494 11.535636 29 C 9.441334 8.755241 3.761825 10.726030 10.116302 30 C 10.472351 9.980839 4.273642 11.795672 11.354933 31 C 11.817828 11.198612 5.702537 13.126732 12.563012 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845912 4.093758 5.577868 4.996514 36 H 3.360819 3.004089 5.346319 4.142318 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576799 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801582 7.094392 4.392809 5.368612 43 H 7.579189 8.339883 2.219944 8.920464 9.591682 44 H 5.792388 4.898225 7.949043 6.362532 5.538811 45 H 9.254307 9.553975 2.745193 10.622559 10.893549 46 H 7.358404 6.627606 2.668642 8.615053 7.987269 47 H 11.258206 11.187090 4.656342 12.625293 12.564216 48 H 9.781294 8.837858 4.629392 11.011250 10.165674 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073531 8.852809 0.000000 24 C 7.808006 2.539193 9.807580 0.000000 25 C 2.089958 7.664444 5.631884 7.932285 0.000000 26 C 8.857064 3.028821 11.109148 1.403415 9.055284 27 C 7.962249 3.776222 9.767660 1.402980 7.730351 28 C 9.890758 4.412160 12.213931 2.425587 9.875002 29 C 9.095173 4.958602 11.002271 2.426154 8.670781 30 C 10.003736 5.219999 12.171354 2.803583 9.704527 31 C 11.227665 6.625271 13.442007 4.232498 10.778012 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645040 3.870572 34 H 2.647805 4.607900 5.110944 6.047223 4.137262 35 H 6.405304 4.866561 5.734299 4.896559 6.523021 36 H 6.152441 5.780686 4.321937 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621462 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045817 8.512331 2.162479 9.984709 6.327349 41 H 5.781854 9.438572 2.145062 9.846777 5.547298 42 H 1.081159 6.943682 5.168473 8.197935 3.149533 43 H 7.613169 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223118 8.494812 1.081424 45 H 9.016625 2.732670 11.352777 2.165018 9.442245 46 H 7.353273 4.039889 8.862675 2.146716 7.014052 47 H 10.746625 5.072575 13.204201 3.408813 10.791511 48 H 9.416239 5.900277 11.155533 3.409577 8.764008 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140963 8.076901 7.520173 8.393513 33 H 5.727321 4.951752 6.827955 6.189596 7.032427 34 H 7.076067 6.504497 8.294657 7.811355 8.625110 35 H 6.233214 4.686430 7.173817 5.873110 7.024605 36 H 7.689885 6.364702 8.749183 7.605086 8.717519 37 H 6.515950 5.551612 7.614030 6.803196 7.744559 38 H 6.946677 5.273897 7.800527 6.349349 7.545203 39 H 8.816280 7.031304 9.703131 8.107498 9.392807 40 H 11.152203 10.244759 12.389578 11.576163 12.589718 41 H 11.226820 9.501257 12.161817 10.581840 11.873464 42 H 9.178211 8.513836 10.292392 9.702726 10.536499 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616577 8.142300 10.323977 8.960433 10.027113 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349523 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256099 4.744456 0.000000 36 H 9.996923 2.498634 4.714384 4.530199 1.776284 37 H 9.054067 2.475975 4.852740 4.878191 1.774342 38 H 8.712024 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311106 4.529482 4.582908 3.539239 40 H 13.947525 4.494090 6.149525 4.651345 6.448838 41 H 13.018724 5.798434 6.603174 6.119731 5.557037 42 H 11.806678 4.913065 3.585198 2.548466 6.840999 43 H 6.636063 5.145942 4.666828 5.390123 5.922849 44 H 11.003055 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921467 7.089538 6.700851 46 H 4.598290 5.573133 4.474322 6.004406 3.824932 47 H 2.675034 8.954896 7.711457 9.130700 8.194657 48 H 2.675932 8.049132 6.686528 8.339410 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946957 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509529 5.359269 4.685721 43 H 6.815904 5.592981 6.665694 8.345518 9.351617 44 H 7.263750 8.337789 3.666704 4.672417 7.145977 45 H 8.002539 6.731885 7.467782 9.319659 11.188630 46 H 5.531340 4.935341 4.372040 6.015896 9.490367 47 H 9.736090 8.529794 8.827675 10.759600 13.291317 48 H 7.849293 7.213634 6.441301 8.084048 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664035 9.214901 2.259813 10.086295 0.000000 46 H 8.483749 7.969178 4.792889 7.401175 4.297256 47 H 13.212227 11.100654 4.707229 11.247416 2.453508 48 H 10.526895 10.113322 6.344820 8.934457 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889493160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3278 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3340 3004. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.93D-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 0.000000525 -0.000002597 -0.000001785 2 9 0.000000351 -0.000001883 -0.000000375 3 9 -0.000000237 0.000001220 0.000000260 4 8 -0.000000234 0.000001229 0.000000522 5 7 0.000000069 -0.000000835 0.000002595 6 7 0.000000068 -0.000000226 -0.000001222 7 7 -0.000000132 0.000000348 0.000003169 8 7 0.000000055 -0.000000863 0.000004511 9 7 -0.000000331 0.000001902 -0.000000535 10 6 -0.000000026 0.000000075 0.000000164 11 6 0.000000090 -0.000000315 -0.000001318 12 6 0.000000177 -0.000001091 0.000001156 13 6 -0.000000084 0.000000369 0.000000193 14 6 -0.000000103 0.000000893 -0.000002305 15 6 0.000000205 -0.000000882 -0.000001412 16 6 0.000000113 -0.000000602 -0.000000100 17 6 -0.000000312 0.000001668 0.000000485 18 6 0.000000213 -0.000001023 -0.000001382 19 6 0.000000077 -0.000000354 -0.000000055 20 6 -0.000000375 0.000001975 0.000000500 21 6 0.000000175 -0.000001460 0.000003330 22 6 0.000000476 -0.000002344 -0.000001685 23 6 -0.000000179 0.000000947 0.000000250 24 6 0.000000108 -0.000000415 -0.000001214 25 6 -0.000000215 0.000000306 0.000004391 26 6 0.000000279 -0.000001142 -0.000001461 27 6 -0.000000145 0.000000943 -0.000000804 28 6 0.000000138 -0.000000552 -0.000001312 29 6 -0.000000243 0.000001534 -0.000000598 30 6 -0.000000119 0.000000785 -0.000000850 31 6 -0.000000272 0.000001390 -0.000000666 32 1 0.000000254 -0.000001102 -0.000001663 33 1 0.000000190 -0.000001203 0.000001194 34 1 0.000000348 -0.000002027 0.000000845 35 1 -0.000000250 0.000001691 -0.000002025 36 1 -0.000000175 0.000001302 -0.000002295 37 1 -0.000000014 0.000000580 -0.000003362 38 1 -0.000000282 0.000001294 0.000001524 39 1 -0.000000467 0.000002454 0.000000672 40 1 0.000000219 -0.000001150 -0.000000272 41 1 -0.000000569 0.000002984 0.000000731 42 1 0.000000364 -0.000002436 0.000003058 43 1 0.000000636 -0.000003171 -0.000001849 44 1 -0.000000328 0.000001031 0.000005152 45 1 0.000000447 -0.000002185 -0.000001790 46 1 -0.000000258 0.000001498 -0.000000600 47 1 0.000000239 -0.000001130 -0.000001482 48 1 -0.000000466 0.000002572 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 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 50 DE= -2.18D-11 DEPred=-4.95D-12 R= 4.41D+00 Trust test= 4.41D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00196 0.00268 0.00342 0.00505 Eigenvalues --- 0.00572 0.00977 0.01291 0.01486 0.01498 Eigenvalues --- 0.01797 0.01919 0.01958 0.02053 0.02063 Eigenvalues --- 0.02125 0.02132 0.02161 0.02162 0.02174 Eigenvalues --- 0.02179 0.02190 0.02203 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02467 Eigenvalues --- 0.02506 0.02692 0.02909 0.03883 0.04057 Eigenvalues --- 0.04836 0.04961 0.05428 0.05598 0.05685 Eigenvalues --- 0.05725 0.05869 0.06116 0.06641 0.06970 Eigenvalues --- 0.07431 0.08179 0.08521 0.09299 0.12357 Eigenvalues --- 0.14543 0.14839 0.15710 0.15966 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16038 0.16085 0.16136 0.16871 0.17391 Eigenvalues --- 0.17780 0.18824 0.20157 0.21926 0.22084 Eigenvalues --- 0.22697 0.22736 0.23403 0.23784 0.24108 Eigenvalues --- 0.24141 0.24625 0.24769 0.24949 0.25012 Eigenvalues --- 0.25156 0.25748 0.25837 0.26290 0.26902 Eigenvalues --- 0.27530 0.28409 0.29164 0.29561 0.30868 Eigenvalues --- 0.31998 0.32804 0.33080 0.34437 0.34483 Eigenvalues --- 0.34494 0.34542 0.34814 0.34958 0.35328 Eigenvalues --- 0.35397 0.35424 0.35466 0.35477 0.35537 Eigenvalues --- 0.35562 0.35635 0.35689 0.35967 0.36051 Eigenvalues --- 0.36165 0.41174 0.41727 0.42329 0.42440 Eigenvalues --- 0.42913 0.44319 0.44866 0.45561 0.46305 Eigenvalues --- 0.46625 0.46742 0.47320 0.47467 0.47573 Eigenvalues --- 0.47820 0.48773 0.49172 0.50045 0.51947 Eigenvalues --- 0.53099 0.54119 0.55925 0.56734 0.61096 Eigenvalues --- 0.64223 0.65926 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.03525974D-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: 0.83989 0.16011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 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0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 -0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 -0.00000 0.00000 0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 -0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10875 A38 2.19251 -0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 -0.00000 0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 -0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 -0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 0.00000 1.92308 A58 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 -0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 -0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 0.00000 2.10117 A71 2.07213 0.00000 -0.00000 0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 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0.00000 -0.71982 D7 1.40335 -0.00000 -0.00000 0.00000 0.00000 1.40335 D8 3.11229 0.00000 -0.00000 -0.00000 -0.00000 3.11229 D9 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 -0.00000 -0.00000 -0.00000 -0.00000 -0.98498 D11 1.10104 -0.00000 -0.00000 -0.00000 -0.00000 1.10104 D12 -3.12288 -0.00000 -0.00000 -0.00000 -0.00000 -3.12288 D13 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 D14 -2.07607 -0.00000 -0.00000 -0.00000 -0.00000 -2.07607 D15 -0.01680 -0.00000 -0.00000 -0.00000 -0.00000 -0.01680 D16 -0.00444 0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11348 -0.00000 0.00000 0.00000 0.00000 -3.11348 D19 0.03504 -0.00000 0.00000 0.00000 0.00000 0.03504 D20 -0.00705 -0.00000 -0.00000 -0.00000 -0.00000 -0.00705 D21 -3.11972 -0.00000 -0.00000 0.00000 0.00000 -3.11972 D22 0.00375 -0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D24 0.00554 -0.00000 -0.00000 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D78 0.00311 0.00000 -0.00000 -0.00000 -0.00000 0.00311 D79 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D80 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 -0.00000 0.00000 0.00000 -3.14112 D83 3.13215 0.00000 -0.00000 0.00000 0.00000 3.13215 D84 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D85 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 -0.00000 0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D88 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 D89 -3.05427 -0.00000 -0.00000 0.00000 -0.00000 -3.05427 D90 0.08791 -0.00000 -0.00000 0.00000 -0.00000 0.08791 D91 0.09129 -0.00000 -0.00000 0.00000 -0.00000 0.09129 D92 -3.04972 -0.00000 -0.00000 0.00000 -0.00000 -3.04973 D93 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 -0.00000 -0.00000 -0.00000 0.01134 D103 0.00403 0.00000 -0.00000 -0.00000 -0.00000 0.00403 D104 -3.13083 -0.00000 -0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 -0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 -0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00209 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 -0.00000 0.00000 -0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.524052D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571738 2 9 0 -3.568843 -1.114871 1.743981 3 9 0 -7.012118 -1.112372 -1.424078 4 8 0 -0.871095 0.270612 -1.266943 5 7 0 -2.118245 2.042417 0.710883 6 7 0 1.546818 -1.022799 0.238437 7 7 0 -1.809859 2.736459 -0.406736 8 7 0 -3.471558 3.764276 0.718455 9 7 0 8.643705 0.965868 -1.664661 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262967 12 6 0 -1.428082 0.804229 1.013341 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805900 -2.525824 -0.929196 15 6 0 0.475537 -1.388871 0.874220 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518008 -0.261956 -1.770235 18 6 0 2.648907 -0.973436 1.062965 19 6 0 -5.305006 -1.120569 0.183588 20 6 0 -4.850696 -0.475121 -2.109715 21 6 0 -3.110343 2.667028 1.364992 22 6 0 2.401548 -1.319450 2.369134 23 6 0 -5.723649 -0.901297 -1.120647 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651656 3.756997 -0.358230 26 6 0 5.123768 -0.594159 1.256827 27 6 0 4.009817 -0.135940 -0.835960 28 6 0 6.332511 -0.201106 0.706609 29 6 0 5.213782 0.258827 -1.397577 30 6 0 6.385037 0.229462 -0.627710 31 6 0 7.630010 0.635300 -1.199670 32 1 0 -1.532180 -2.011898 1.029108 33 1 0 -0.368556 1.026911 1.163419 34 1 0 -1.846968 0.412235 1.940027 35 1 0 -0.149325 -2.116084 -1.698032 36 1 0 -1.796410 -2.689594 -1.361306 37 1 0 -0.407165 -3.491253 -0.606832 38 1 0 -1.060916 1.227212 -1.329407 39 1 0 -2.812355 0.062968 -2.526413 40 1 0 -5.990989 -1.455111 0.952548 41 1 0 -5.211082 -0.316731 -3.119859 42 1 0 -3.525294 2.297371 2.292394 43 1 0 3.084629 -1.357243 3.205624 44 1 0 -2.664886 4.518219 -1.126243 45 1 0 5.105339 -0.931651 2.287824 46 1 0 3.098893 -0.115136 -1.423496 47 1 0 7.238912 -0.227615 1.301975 48 1 0 5.253823 0.591350 -2.429473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801192 7 N 5.938622 4.748932 6.550724 2.775182 1.351247 8 N 7.163054 4.986707 6.395913 4.786428 2.190048 9 N 9.353604 12.848916 15.794991 9.548454 11.073470 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400743 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828396 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602816 25 C 7.080382 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561679 7.726341 27 C 4.975406 8.065389 11.080720 4.916740 6.685141 28 C 6.079799 9.997396 13.544348 7.483940 8.743495 29 C 6.293331 9.428199 12.302582 6.086291 7.834885 30 C 6.767833 10.320459 13.487716 7.284351 8.796843 31 C 8.192770 11.710785 14.747766 8.509189 10.032879 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281916 3.894370 7.443695 2.594454 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941211 2.530437 5.193520 36 H 4.784082 3.906927 5.449329 3.102891 5.175855 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456306 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697113 44 H 8.014276 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693144 12.674527 7.056880 7.969441 46 H 4.904955 7.449234 10.160070 3.991756 6.035656 47 H 6.779534 10.853117 14.536368 8.521724 9.646700 48 H 7.116723 9.907994 12.424444 6.242513 8.143391 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676814 12.660565 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422989 1.547222 13 C 4.672472 3.426077 4.412436 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926492 2.578010 17 C 5.501464 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244933 14.224478 3.868080 20 C 6.836809 4.739312 5.279494 13.578416 3.844316 21 C 6.047570 2.198887 1.323798 12.256851 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397402 5.390797 5.497434 14.498383 4.333290 24 C 2.453697 6.695436 8.589960 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708216 4.126834 26 C 3.743718 7.869920 9.652224 4.833087 6.837287 27 C 2.829702 6.504117 8.578978 4.834629 5.611658 28 C 4.878240 8.727371 10.575640 3.510892 7.936244 29 C 4.214942 7.513452 9.602130 3.512208 6.903752 30 C 5.072153 8.572642 10.557440 2.592130 7.970550 31 C 6.467045 9.703336 11.692497 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445772 2.160033 34 H 4.058634 3.303134 3.920167 11.106507 2.194103 35 H 2.796799 5.288856 7.173233 9.317559 2.830948 36 H 4.063810 5.509396 6.984552 11.065732 2.767571 37 H 3.259723 6.386861 7.986838 10.144120 3.502147 38 H 3.784304 1.920954 4.054827 9.713926 1.934193 39 H 5.275004 3.556063 4.966225 11.523852 2.708455 40 H 7.583889 6.074435 5.800374 15.062708 4.730981 41 H 7.579307 5.315198 5.866278 13.989917 4.713850 42 H 6.400671 3.228130 2.152204 12.865292 4.014451 43 H 3.358708 7.332363 8.683291 7.747248 5.836505 44 H 7.092509 2.103195 2.149898 11.865636 4.960894 45 H 4.107477 8.278626 9.903424 5.634070 7.128744 46 H 2.448430 5.767256 7.925189 5.654349 4.831218 47 H 5.844944 9.673969 11.445079 3.492674 8.914865 48 H 4.844080 7.654316 9.803529 3.495211 7.231054 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703843 8.343153 6.608403 4.731174 27 C 5.220689 5.820187 7.063429 5.376930 4.121370 28 C 7.362930 7.831449 9.446998 7.683560 5.978547 29 C 6.583095 7.086914 8.333329 6.649078 5.506990 30 C 7.545432 8.004264 9.448409 7.706625 6.308485 31 C 8.919913 9.326038 10.747602 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358794 6.879184 8.610629 6.916166 4.862344 46 H 4.567009 5.222730 6.218398 4.615535 3.712667 47 H 8.302761 8.732971 10.430683 8.659035 6.875662 48 H 7.045931 7.519717 8.582969 6.977668 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309847 6.820055 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346987 7.245188 5.578932 5.080778 26 C 9.131361 9.162628 2.511249 10.497061 10.527949 27 C 8.120320 7.586626 2.481812 9.422044 8.958024 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441335 8.755241 3.761825 10.726031 10.116301 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198612 5.702537 13.126733 12.563011 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471772 5.749704 34 H 2.893094 4.124676 4.785625 4.170444 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996512 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801580 7.094394 4.392807 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362532 5.538811 45 H 9.254308 9.553975 2.745193 10.622560 10.893549 46 H 7.358405 6.627606 2.668642 8.615053 7.987269 47 H 11.258207 11.187089 4.656342 12.625294 12.564216 48 H 9.781296 8.837858 4.629392 11.011251 10.165674 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808009 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631884 7.932288 0.000000 26 C 8.857067 3.028821 11.109148 1.403415 9.055285 27 C 7.962255 3.776222 9.767660 1.402980 7.730356 28 C 9.890761 4.412160 12.213931 2.425587 9.875004 29 C 9.095180 4.958602 11.002271 2.426154 8.670787 30 C 10.003741 5.219999 12.171354 2.803583 9.704532 31 C 11.227671 6.625271 13.442007 4.232498 10.778017 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645043 3.870572 34 H 2.647805 4.607901 5.110944 6.047226 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152440 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286337 40 H 5.045816 8.512332 2.162479 9.984709 6.327349 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168470 8.197939 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483206 6.223119 8.494814 1.081424 45 H 9.016626 2.732669 11.352777 2.165018 9.442244 46 H 7.353280 4.039889 8.862675 2.146716 7.014059 47 H 10.746628 5.072575 13.204201 3.408813 10.791512 48 H 9.416246 5.900277 11.155533 3.409577 8.764015 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076901 7.520173 8.393513 33 H 5.727322 4.951757 6.827958 6.189601 7.032431 34 H 7.076069 6.504501 8.294660 7.811359 8.625114 35 H 6.233214 4.686428 7.173816 5.873108 7.024604 36 H 7.689885 6.364700 8.749183 7.605084 8.717518 37 H 6.515950 5.551609 7.614028 6.803192 7.744557 38 H 6.946677 5.273899 7.800527 6.349351 7.545204 39 H 8.816279 7.031304 9.703131 8.107498 9.392807 40 H 11.152204 10.244760 12.389579 11.576164 12.589719 41 H 11.226820 9.501256 12.161816 10.581839 11.873463 42 H 9.178215 8.513842 10.292397 9.702732 10.536505 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616578 8.142304 10.323978 8.960439 10.027117 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349527 3.256750 0.000000 34 H 9.986018 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054064 2.475975 4.852740 4.878191 1.774342 38 H 8.712025 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529481 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798434 6.603174 6.119731 5.557036 42 H 11.806685 4.913064 3.585199 2.548466 6.840999 43 H 6.636063 5.145942 4.666827 5.390123 5.922849 44 H 11.003060 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841634 5.921467 7.089539 6.700852 46 H 4.598290 5.573133 4.474328 6.004411 3.824929 47 H 2.675034 8.954896 7.711459 9.130702 8.194657 48 H 2.675932 8.049132 6.686534 8.339415 6.087628 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946955 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359267 4.685719 43 H 6.815904 5.592982 6.665692 8.345518 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145978 45 H 8.002540 6.731886 7.467781 9.319658 11.188631 46 H 5.531337 4.935337 4.372044 6.015896 9.490368 47 H 9.736090 8.529793 8.827674 10.759599 13.291318 48 H 7.849291 7.213630 6.441304 8.084047 11.919391 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214903 2.259813 10.086294 0.000000 46 H 8.483748 7.969184 4.792889 7.401182 4.297256 47 H 13.212226 11.100658 4.707229 11.247417 2.453507 48 H 10.526894 10.113330 6.344820 8.934465 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888965922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2310 1076. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000523 -0.000002598 -0.000001787 2 9 0.000000357 -0.000001877 -0.000000386 3 9 -0.000000246 0.000001221 0.000000258 4 8 -0.000000228 0.000001214 0.000000516 5 7 -0.000000021 -0.000000860 0.000002727 6 7 0.000000069 -0.000000212 -0.000001236 7 7 -0.000000058 0.000000342 0.000003046 8 7 0.000000128 -0.000000969 0.000004540 9 7 -0.000000346 0.000001899 -0.000000526 10 6 -0.000000044 0.000000049 0.000000161 11 6 0.000000078 -0.000000301 -0.000001326 12 6 0.000000190 -0.000001132 0.000001149 13 6 -0.000000099 0.000000369 0.000000216 14 6 -0.000000101 0.000000899 -0.000002307 15 6 0.000000211 -0.000000898 -0.000001400 16 6 0.000000104 -0.000000596 -0.000000126 17 6 -0.000000278 0.000001664 0.000000516 18 6 0.000000202 -0.000001022 -0.000001402 19 6 0.000000107 -0.000000347 -0.000000044 20 6 -0.000000385 0.000001977 0.000000482 21 6 0.000000143 -0.000001371 0.000003314 22 6 0.000000474 -0.000002356 -0.000001664 23 6 -0.000000187 0.000000940 0.000000281 24 6 0.000000123 -0.000000414 -0.000001202 25 6 -0.000000304 0.000000381 0.000004435 26 6 0.000000276 -0.000001149 -0.000001455 27 6 -0.000000157 0.000000939 -0.000000805 28 6 0.000000135 -0.000000558 -0.000001297 29 6 -0.000000247 0.000001543 -0.000000614 30 6 -0.000000130 0.000000784 -0.000000839 31 6 -0.000000223 0.000001407 -0.000000692 32 1 0.000000255 -0.000001099 -0.000001664 33 1 0.000000199 -0.000001194 0.000001194 34 1 0.000000351 -0.000002022 0.000000840 35 1 -0.000000254 0.000001687 -0.000002019 36 1 -0.000000172 0.000001303 -0.000002294 37 1 -0.000000014 0.000000580 -0.000003360 38 1 -0.000000284 0.000001314 0.000001523 39 1 -0.000000466 0.000002452 0.000000660 40 1 0.000000217 -0.000001146 -0.000000280 41 1 -0.000000572 0.000002985 0.000000720 42 1 0.000000392 -0.000002430 0.000003020 43 1 0.000000637 -0.000003172 -0.000001846 44 1 -0.000000315 0.000001020 0.000005140 45 1 0.000000446 -0.000002194 -0.000001797 46 1 -0.000000266 0.000001504 -0.000000600 47 1 0.000000245 -0.000001137 -0.000001483 48 1 -0.000000467 0.000002582 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000018 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 51 Trust test= 0.00D+00 RLast= 6.18D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00224 0.00267 0.00346 0.00488 Eigenvalues --- 0.00564 0.00977 0.01288 0.01487 0.01496 Eigenvalues --- 0.01797 0.01912 0.01955 0.02052 0.02063 Eigenvalues --- 0.02125 0.02132 0.02159 0.02162 0.02174 Eigenvalues --- 0.02178 0.02190 0.02203 0.02213 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02468 Eigenvalues --- 0.02506 0.02693 0.02909 0.03881 0.04053 Eigenvalues --- 0.04816 0.04960 0.05426 0.05597 0.05685 Eigenvalues --- 0.05719 0.05868 0.06112 0.06642 0.06959 Eigenvalues --- 0.07427 0.08155 0.08520 0.09298 0.12262 Eigenvalues --- 0.14445 0.14758 0.15717 0.15967 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16041 0.16087 0.16130 0.16875 0.17396 Eigenvalues --- 0.17771 0.18815 0.20150 0.21919 0.22076 Eigenvalues --- 0.22675 0.22713 0.23397 0.23730 0.24117 Eigenvalues --- 0.24153 0.24632 0.24776 0.24949 0.25013 Eigenvalues --- 0.25151 0.25751 0.25832 0.26261 0.26898 Eigenvalues --- 0.27533 0.28391 0.29177 0.29560 0.30817 Eigenvalues --- 0.32064 0.32821 0.33307 0.34437 0.34482 Eigenvalues --- 0.34497 0.34541 0.34819 0.34942 0.35317 Eigenvalues --- 0.35398 0.35423 0.35464 0.35475 0.35536 Eigenvalues --- 0.35563 0.35635 0.35697 0.35964 0.36041 Eigenvalues --- 0.36237 0.41191 0.41734 0.42285 0.42396 Eigenvalues --- 0.42911 0.44309 0.44866 0.45564 0.46310 Eigenvalues --- 0.46621 0.46745 0.47305 0.47463 0.47569 Eigenvalues --- 0.47808 0.48781 0.49185 0.50068 0.51941 Eigenvalues --- 0.53096 0.54127 0.55904 0.56731 0.61155 Eigenvalues --- 0.64201 0.66173 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.28737898D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.04741778D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 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2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.990661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718978 2.571737 2 9 0 -3.568840 -1.114859 1.743987 3 9 0 -7.012123 -1.112368 -1.424063 4 8 0 -0.871096 0.270599 -1.266951 5 7 0 -2.118235 2.042417 0.710869 6 7 0 1.546815 -1.022802 0.238438 7 7 0 -1.809851 2.736453 -0.406755 8 7 0 -3.471540 3.764282 0.718439 9 7 0 8.643697 0.965898 -1.664647 10 6 0 -1.558201 -0.216474 -0.142147 11 6 0 -0.888706 -1.568581 0.262967 12 6 0 -1.428075 0.804229 1.013331 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805904 -2.525834 -0.929192 15 6 0 0.475535 -1.388878 0.874221 16 6 0 -3.968698 -0.894934 0.470494 17 6 0 -3.518011 -0.261965 -1.770234 18 6 0 2.648904 -0.973442 1.062965 19 6 0 -5.305007 -1.120561 0.183599 20 6 0 -4.850701 -0.475129 -2.109709 21 6 0 -3.110327 2.667036 1.364980 22 6 0 2.401547 -1.319461 2.369134 23 6 0 -5.723652 -0.901295 -1.120636 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651644 3.756993 -0.358251 26 6 0 5.123770 -0.594189 1.256820 27 6 0 4.009808 -0.135904 -0.835946 28 6 0 6.332512 -0.201128 0.706605 29 6 0 5.213772 0.258871 -1.397561 30 6 0 6.385031 0.229476 -0.627702 31 6 0 7.630003 0.635323 -1.199659 32 1 0 -1.532183 -2.011899 1.029110 33 1 0 -0.368547 1.026909 1.163405 34 1 0 -1.846958 0.412241 1.940021 35 1 0 -0.149327 -2.116099 -1.698029 36 1 0 -1.796414 -2.689603 -1.361302 37 1 0 -0.407172 -3.491263 -0.606824 38 1 0 -1.060915 1.227200 -1.329420 39 1 0 -2.812360 0.062952 -2.526415 40 1 0 -5.990989 -1.455096 0.952562 41 1 0 -5.211089 -0.316743 -3.119853 42 1 0 -3.525275 2.297386 2.292386 43 1 0 3.084628 -1.357254 3.205624 44 1 0 -2.664875 4.518211 -1.126268 45 1 0 5.105345 -0.931713 2.287807 46 1 0 3.098880 -0.115079 -1.423475 47 1 0 7.238916 -0.227660 1.301964 48 1 0 5.253808 0.591422 -2.429448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617031 4.273531 6.296784 0.000000 5 N 5.082223 3.624911 6.201673 2.933678 0.000000 6 N 2.562475 5.333393 8.719366 3.128159 4.801183 7 N 5.938632 4.748930 6.550723 2.775181 1.351247 8 N 7.163061 4.986706 6.395917 4.786429 2.190048 9 N 9.353603 12.848906 15.794992 9.548449 11.073443 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678668 2.966417 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914542 4.095186 6.384351 2.817511 5.028015 15 C 1.750721 4.145908 7.837321 3.025211 4.304430 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256527 9.976977 4.400745 5.651990 19 C 6.534987 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664769 21 C 5.965215 3.828395 6.106281 4.205250 1.342482 22 C 1.712683 6.006512 10.151277 5.143890 5.872010 23 C 7.496050 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634908 11.136476 5.195812 6.602803 25 C 7.080392 5.384756 6.622720 4.018835 2.089812 26 C 4.705028 8.721806 12.439274 6.561684 7.726344 27 C 4.975406 8.065377 11.080718 4.916730 6.685105 28 C 6.079799 9.997391 13.544349 7.483944 8.743491 29 C 6.293330 9.428188 12.302581 6.086281 7.834848 30 C 6.767832 10.320450 13.487716 7.284347 8.796821 31 C 8.192769 11.710775 14.747767 8.509185 10.032854 32 H 2.768924 2.337455 6.070993 3.304351 4.108797 33 H 3.281928 3.894370 7.443695 2.594454 2.073030 34 H 3.417232 2.309836 6.349836 3.355151 2.059583 35 H 4.381172 4.954091 6.941217 2.530436 5.193519 36 H 4.784079 3.906934 5.449333 3.102888 5.175855 37 H 3.818348 4.601060 7.067701 3.847415 5.940174 38 H 5.212764 4.606599 6.395265 0.977250 2.438295 39 H 6.468851 4.493978 4.498285 2.323332 3.857474 40 H 6.936271 2.570783 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755392 5.459471 42 H 5.871476 3.456307 6.131601 4.880719 2.132127 43 H 2.447494 6.816434 11.110281 6.188827 6.697115 44 H 8.014286 6.386470 7.119738 4.612986 3.131045 45 H 4.436513 8.693145 12.674528 7.056891 7.969460 46 H 4.904954 7.449219 10.160067 3.991736 6.035603 47 H 6.779533 10.853115 14.536370 8.521731 9.646706 48 H 7.116723 9.907980 12.424442 6.242497 8.143340 6 7 8 9 10 6 N 0.000000 7 N 5.080894 0.000000 8 N 6.952012 2.254707 0.000000 9 N 7.611990 10.676789 12.660530 0.000000 10 C 3.230501 2.975420 4.499766 10.382424 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576097 2.428145 3.608965 10.422969 1.547222 13 C 4.672470 3.426076 4.412438 11.827503 1.535093 14 C 3.026178 5.382612 7.027507 10.100893 2.553142 15 C 1.298411 4.886946 6.492976 8.871848 2.558050 16 C 5.521873 4.314760 4.692220 12.926485 2.578010 17 C 5.501463 3.710444 4.733531 12.223990 2.548253 18 C 1.377274 5.983635 7.747552 6.865744 4.441287 19 C 6.852739 5.238434 5.244935 14.224474 3.868080 20 C 6.836809 4.739312 5.279499 13.578417 3.844316 21 C 6.047560 2.198887 1.323797 12.256818 3.604880 22 C 2.314830 6.472393 7.941183 7.775518 4.816920 23 C 7.397401 5.390795 5.497437 14.498382 4.333290 24 C 2.453698 6.695427 8.589946 5.395712 5.549988 25 C 6.389800 1.323810 1.353345 11.708185 4.126835 26 C 3.743717 7.869928 9.652227 4.833087 6.837289 27 C 2.829704 6.504081 8.578935 4.834629 5.611646 28 C 4.878240 8.727372 10.575635 3.510892 7.936244 29 C 4.214943 7.513414 9.602084 3.512208 6.903740 30 C 5.072153 8.572622 10.557412 2.592131 7.970544 31 C 6.467045 9.703313 11.692465 1.163215 9.288002 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953895 2.732270 4.161703 9.445747 2.160033 34 H 4.058624 3.303134 3.920167 11.106485 2.194103 35 H 2.796801 5.288854 7.173234 9.317569 2.830948 36 H 4.063812 5.509394 6.984554 11.065740 2.767571 37 H 3.259728 6.386860 7.986839 10.144136 3.502147 38 H 3.784302 1.920953 4.054828 9.713915 1.934193 39 H 5.275005 3.556064 4.966230 11.523853 2.708455 40 H 7.583887 6.074433 5.800374 15.062703 4.730981 41 H 7.579308 5.315198 5.866284 13.989921 4.713850 42 H 6.400660 3.228130 2.152204 12.865257 4.014452 43 H 3.358708 7.332369 8.683292 7.747246 5.836506 44 H 7.092502 2.103195 2.149898 11.865605 4.960894 45 H 4.107475 8.278650 9.903446 5.634071 7.128751 46 H 2.448433 5.767200 7.925128 5.654349 4.831199 47 H 5.844943 9.673980 11.445086 3.492674 8.914867 48 H 4.844082 7.654261 9.803465 3.495211 7.231038 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823902 4.489787 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447958 5.911970 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843039 5.827832 20 C 4.745802 4.806715 2.442544 4.686086 6.173133 21 C 4.908206 2.534499 3.629881 6.126948 5.435963 22 C 3.914558 4.584131 6.196349 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182666 6.530476 24 C 4.940821 5.567721 7.048563 5.332428 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171470 6.703844 8.343154 6.608399 4.731173 27 C 5.220690 5.820158 7.063421 5.376945 4.121371 28 C 7.362929 7.831444 9.446998 7.683558 5.978546 29 C 6.583097 7.086885 8.333321 6.649094 5.506991 30 C 7.545433 8.004246 9.448405 7.706632 6.308485 31 C 8.919914 9.326018 10.747597 9.012801 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749743 39 H 3.760718 3.872408 2.130288 3.644008 4.947968 40 H 5.149924 5.091997 3.427693 5.618949 6.467338 41 H 5.629704 5.714105 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621941 43 H 4.948865 5.462841 7.198156 5.796423 3.499115 44 H 6.491055 4.461079 5.036184 7.287879 6.982681 45 H 6.358791 6.879197 8.610633 6.916153 4.862341 46 H 4.567012 5.222688 6.218386 4.615560 3.712669 47 H 8.302760 8.732974 10.430686 8.659030 6.875661 48 H 7.045934 7.519678 8.582959 6.977690 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823787 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771543 4.309852 6.820047 4.534112 4.997556 22 C 6.660712 7.300262 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804683 1.470268 9.270598 9.173232 25 C 4.905291 4.346989 7.245183 5.578931 5.080779 26 C 9.131360 9.162631 2.511249 10.497060 10.527952 27 C 8.120312 7.586622 2.481812 9.422038 8.958023 28 C 10.327247 10.157324 3.780532 11.685493 11.535639 29 C 9.441327 8.755238 3.761825 10.726025 10.116300 30 C 10.472347 9.980839 4.273641 11.795669 11.354933 31 C 11.817824 11.198611 5.702537 13.126729 12.563012 32 H 2.737931 3.852546 4.308252 3.967817 4.819379 33 H 4.139407 4.492945 3.621672 5.471772 5.749704 34 H 2.893094 4.124677 4.785616 4.170444 5.119591 35 H 4.558655 3.845914 4.093758 5.577872 4.996517 36 H 3.360824 3.004089 5.346320 4.142323 3.846126 37 H 4.537181 4.632408 4.297351 5.498526 5.576799 38 H 4.024717 2.906759 4.932452 5.080701 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702272 4.801585 7.094384 4.392812 5.368616 43 H 7.579187 8.339884 2.219944 8.920462 9.591682 44 H 5.792386 4.898226 7.949041 6.362531 5.538812 45 H 9.254309 9.553980 2.745192 10.622561 10.893552 46 H 7.358394 6.627599 2.668642 8.615045 7.987265 47 H 11.258207 11.187094 4.656342 12.625294 12.564220 48 H 9.781285 8.837852 4.629392 11.011243 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073534 8.852809 0.000000 24 C 7.807994 2.539193 9.807579 0.000000 25 C 2.089958 7.664447 5.631884 7.932276 0.000000 26 C 8.857068 3.028821 11.109149 1.403415 9.055292 27 C 7.962215 3.776221 9.767657 1.402980 7.730316 28 C 9.890755 4.412160 12.213932 2.425587 9.875004 29 C 9.095137 4.958601 11.002269 2.426154 8.670743 30 C 10.003715 5.219998 12.171353 2.803583 9.704508 31 C 11.227641 6.625270 13.442006 4.232498 10.777989 32 H 4.949321 4.213000 4.839758 5.688345 6.038053 33 H 3.201251 3.825265 6.132859 4.645028 3.870572 34 H 2.647806 4.607898 5.110945 6.047213 4.137262 35 H 6.405304 4.866560 5.734303 4.896561 6.523021 36 H 6.152444 5.780685 4.321940 6.396366 6.579980 37 H 7.008545 4.632705 5.936068 5.357786 7.591881 38 H 3.678724 5.670399 5.129834 5.621459 3.142204 39 H 4.691801 7.284387 3.373665 7.428693 4.286340 40 H 5.045817 8.512329 2.162479 9.984706 6.327348 41 H 5.781857 9.438573 2.145062 9.846778 5.547300 42 H 1.081159 6.943680 5.168476 8.197921 3.149533 43 H 7.613169 1.080622 9.823962 2.948922 8.471218 44 H 3.135537 8.483212 6.223118 8.494804 1.081424 45 H 9.016644 2.732670 11.352779 2.165017 9.442270 46 H 7.353224 4.039888 8.862670 2.146716 7.013998 47 H 10.746631 5.072575 13.204203 3.408813 10.791523 48 H 9.416189 5.900275 11.155529 3.409577 8.763953 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140966 8.076901 7.520175 8.393514 33 H 5.727324 4.951720 6.827952 6.189565 7.032410 34 H 7.076066 6.504473 8.294653 7.811330 8.625094 35 H 6.233209 4.686444 7.173814 5.873124 7.024611 36 H 7.689881 6.364714 8.749181 7.605098 8.717525 37 H 6.515944 5.551634 7.614028 6.803218 7.744570 38 H 6.946684 5.273879 7.800530 6.349330 7.545195 39 H 8.816284 7.031301 9.703135 8.107495 9.392808 40 H 11.152202 10.244753 12.389577 11.576158 12.589714 41 H 11.226823 9.501256 12.161820 10.581841 11.873466 42 H 9.178212 8.513803 10.292387 9.702690 10.536477 43 H 2.922020 4.322261 4.257989 5.323008 5.301392 44 H 9.616587 8.142264 10.323980 8.960394 10.027094 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349504 3.256752 0.000000 34 H 9.985997 2.608696 1.779508 0.000000 35 H 8.266599 3.059483 4.256096 4.744455 0.000000 36 H 9.996929 2.498634 4.714383 4.530201 1.776284 37 H 9.054079 2.475974 4.852739 4.878191 1.774342 38 H 8.712015 4.034416 2.594931 3.459951 3.484897 39 H 10.541860 4.311104 4.529482 4.582909 3.539241 40 H 13.947521 4.494089 6.149525 4.651346 6.448843 41 H 13.018726 5.798431 6.603175 6.119732 5.557041 42 H 11.806653 4.913066 3.585197 2.548467 6.841000 43 H 6.636061 5.145942 4.666831 5.390121 5.922847 44 H 11.003032 6.969288 4.764967 5.189423 7.118213 45 H 4.581693 6.841630 5.921484 7.089548 6.700839 46 H 4.598290 5.573137 4.474275 6.004372 3.824959 47 H 2.675034 8.954895 7.711462 9.130701 8.194651 48 H 2.675932 8.049135 6.686488 8.339379 6.087652 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818030 0.000000 39 H 3.156927 4.701298 2.419882 0.000000 40 H 4.946963 6.144646 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419382 7.185850 4.509529 5.359272 4.685723 43 H 6.815903 5.592979 6.665699 8.345521 9.351614 44 H 7.263749 8.337789 3.666704 4.672419 7.145976 45 H 8.002528 6.731867 7.467797 9.319664 11.188630 46 H 5.531360 4.935376 4.372008 6.015889 9.490360 47 H 9.736085 8.529785 8.827684 10.759605 13.291316 48 H 7.849311 7.213665 6.441273 8.084042 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242434 0.000000 43 H 10.483952 7.607970 0.000000 44 H 5.816732 4.166479 9.292102 0.000000 45 H 11.664039 9.214917 2.259816 10.086322 0.000000 46 H 8.483746 7.969131 4.792886 7.401120 4.297256 47 H 13.212231 11.100658 4.707230 11.247431 2.453508 48 H 10.526894 10.113275 6.344817 8.934399 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892305611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2873 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2890 1266. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000002598 -0.000001779 2 9 0.000000351 -0.000001893 -0.000000336 3 9 -0.000000240 0.000001219 0.000000258 4 8 -0.000000217 0.000001256 0.000000522 5 7 0.000000145 -0.000000638 0.000002277 6 7 0.000000041 -0.000000238 -0.000001160 7 7 -0.000000271 0.000000308 0.000003385 8 7 -0.000000125 -0.000000666 0.000004530 9 7 -0.000000338 0.000001902 -0.000000539 10 6 0.000000004 0.000000124 0.000000192 11 6 0.000000112 -0.000000317 -0.000001324 12 6 0.000000172 -0.000001002 0.000001157 13 6 -0.000000072 0.000000365 0.000000105 14 6 -0.000000112 0.000000870 -0.000002331 15 6 0.000000239 -0.000000851 -0.000001452 16 6 0.000000162 -0.000000609 -0.000000039 17 6 -0.000000364 0.000001679 0.000000437 18 6 0.000000261 -0.000001016 -0.000001362 19 6 -0.000000039 -0.000000367 -0.000000112 20 6 -0.000000373 0.000001966 0.000000540 21 6 0.000000286 -0.000001707 0.000003407 22 6 0.000000472 -0.000002337 -0.000001711 23 6 -0.000000115 0.000000969 0.000000210 24 6 0.000000086 -0.000000415 -0.000001225 25 6 0.000000055 0.000000077 0.000004301 26 6 0.000000269 -0.000001121 -0.000001478 27 6 -0.000000133 0.000000935 -0.000000813 28 6 0.000000096 -0.000000539 -0.000001330 29 6 -0.000000218 0.000001507 -0.000000544 30 6 -0.000000070 0.000000813 -0.000000916 31 6 -0.000000330 0.000001360 -0.000000632 32 1 0.000000257 -0.000001115 -0.000001640 33 1 0.000000163 -0.000001234 0.000001200 34 1 0.000000332 -0.000002046 0.000000863 35 1 -0.000000253 0.000001695 -0.000002018 36 1 -0.000000178 0.000001305 -0.000002292 37 1 -0.000000017 0.000000579 -0.000003367 38 1 -0.000000280 0.000001276 0.000001513 39 1 -0.000000473 0.000002452 0.000000701 40 1 0.000000233 -0.000001159 -0.000000246 41 1 -0.000000563 0.000002983 0.000000757 42 1 0.000000292 -0.000002425 0.000003134 43 1 0.000000636 -0.000003169 -0.000001864 44 1 -0.000000363 0.000001087 0.000005146 45 1 0.000000453 -0.000002176 -0.000001773 46 1 -0.000000247 0.000001482 -0.000000604 47 1 0.000000244 -0.000001121 -0.000001463 48 1 -0.000000472 0.000002550 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001399 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 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 52 DE= 4.18D-11 DEPred=-1.99D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00172 0.00273 0.00345 0.00512 Eigenvalues --- 0.00569 0.00978 0.01291 0.01481 0.01498 Eigenvalues --- 0.01797 0.01915 0.01960 0.02053 0.02063 Eigenvalues --- 0.02125 0.02132 0.02160 0.02162 0.02175 Eigenvalues --- 0.02178 0.02190 0.02203 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02468 Eigenvalues --- 0.02506 0.02691 0.02909 0.03882 0.04059 Eigenvalues --- 0.04841 0.04960 0.05427 0.05600 0.05687 Eigenvalues --- 0.05724 0.05863 0.06122 0.06650 0.06963 Eigenvalues --- 0.07429 0.08165 0.08531 0.09299 0.12347 Eigenvalues --- 0.14593 0.14909 0.15711 0.15967 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16043 0.16088 0.16134 0.16878 0.17395 Eigenvalues --- 0.17783 0.18819 0.20129 0.21938 0.22126 Eigenvalues --- 0.22708 0.22771 0.23395 0.23771 0.24123 Eigenvalues --- 0.24179 0.24630 0.24780 0.24948 0.25015 Eigenvalues --- 0.25157 0.25753 0.25836 0.26298 0.26907 Eigenvalues --- 0.27562 0.28416 0.29187 0.29563 0.30962 Eigenvalues --- 0.32173 0.32831 0.33312 0.34438 0.34485 Eigenvalues --- 0.34495 0.34543 0.34818 0.34962 0.35325 Eigenvalues --- 0.35397 0.35424 0.35468 0.35480 0.35543 Eigenvalues --- 0.35565 0.35638 0.35692 0.35982 0.36073 Eigenvalues --- 0.36222 0.41200 0.41743 0.42343 0.42491 Eigenvalues --- 0.42911 0.44302 0.44874 0.45570 0.46308 Eigenvalues --- 0.46625 0.46743 0.47314 0.47469 0.47574 Eigenvalues --- 0.47817 0.48800 0.49193 0.50099 0.51841 Eigenvalues --- 0.53084 0.54131 0.55929 0.56746 0.61158 Eigenvalues --- 0.64227 0.66165 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.85187448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16911 0.83089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.146811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718976 2.571734 2 9 0 -3.568840 -1.114866 1.743984 3 9 0 -7.012122 -1.112367 -1.424069 4 8 0 -0.871096 0.270606 -1.266948 5 7 0 -2.118239 2.042416 0.710877 6 7 0 1.546816 -1.022801 0.238436 7 7 0 -1.809855 2.736455 -0.406745 8 7 0 -3.471546 3.764279 0.718451 9 7 0 8.643701 0.965884 -1.664652 10 6 0 -1.558202 -0.216472 -0.142146 11 6 0 -0.888705 -1.568579 0.262964 12 6 0 -1.428077 0.804227 1.013336 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805903 -2.525829 -0.929197 15 6 0 0.475536 -1.388876 0.874219 16 6 0 -3.968698 -0.894937 0.470491 17 6 0 -3.518010 -0.261959 -1.770235 18 6 0 2.648905 -0.973440 1.062964 19 6 0 -5.305007 -1.120564 0.183594 20 6 0 -4.850700 -0.475123 -2.109711 21 6 0 -3.110332 2.667032 1.364989 22 6 0 2.401547 -1.319459 2.369133 23 6 0 -5.723651 -0.901294 -1.120640 24 6 0 3.943668 -0.566211 0.497774 25 6 0 -2.651649 3.756995 -0.358238 26 6 0 5.123767 -0.594163 1.256828 27 6 0 4.009814 -0.135932 -0.835956 28 6 0 6.332509 -0.201106 0.706611 29 6 0 5.213779 0.258839 -1.397572 30 6 0 6.385034 0.229470 -0.627705 31 6 0 7.630006 0.635313 -1.199663 32 1 0 -1.532182 -2.011900 1.029106 33 1 0 -0.368551 1.026908 1.163411 34 1 0 -1.846961 0.412236 1.940023 35 1 0 -0.149326 -2.116091 -1.698033 36 1 0 -1.796412 -2.689597 -1.361308 37 1 0 -0.407169 -3.491258 -0.606832 38 1 0 -1.060916 1.227206 -1.329414 39 1 0 -2.812359 0.062961 -2.526414 40 1 0 -5.990989 -1.455103 0.952556 41 1 0 -5.211088 -0.316734 -3.119855 42 1 0 -3.525280 2.297379 2.292394 43 1 0 3.084628 -1.357254 3.205622 44 1 0 -2.664880 4.518216 -1.126252 45 1 0 5.105338 -0.931662 2.287822 46 1 0 3.098890 -0.115126 -1.423492 47 1 0 7.238910 -0.227617 1.301977 48 1 0 5.253819 0.591368 -2.429466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617029 4.273531 6.296785 0.000000 5 N 5.082220 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333394 8.719367 3.128160 4.801186 7 N 5.938628 4.748931 6.550722 2.775181 1.351247 8 N 7.163058 4.986707 6.395917 4.786429 2.190048 9 N 9.353604 12.848910 15.794992 9.548452 11.073455 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095185 6.384350 2.817512 5.028015 15 C 1.750721 4.145908 7.837321 3.025210 4.304430 16 C 5.229346 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256528 9.976977 4.400744 5.651992 19 C 6.534987 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965212 3.828396 6.106280 4.205250 1.342482 22 C 1.712683 6.006513 10.151277 5.143888 5.872008 23 C 7.496049 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634910 11.136476 5.195812 6.602808 25 C 7.080388 5.384757 6.622719 4.018835 2.089812 26 C 4.705028 8.721804 12.439273 6.561680 7.726335 27 C 4.975406 8.065383 11.080721 4.916738 6.685128 28 C 6.079799 9.997390 13.544348 7.483941 8.743486 29 C 6.293331 9.428194 12.302583 6.086289 7.834870 30 C 6.767833 10.320454 13.487717 7.284350 8.796831 31 C 8.192769 11.710779 14.747768 8.509188 10.032865 32 H 2.768924 2.337455 6.070994 3.304351 4.108797 33 H 3.281923 3.894370 7.443695 2.594454 2.073030 34 H 3.417229 2.309836 6.349836 3.355151 2.059583 35 H 4.381173 4.954090 6.941216 2.530436 5.193520 36 H 4.784080 3.906932 5.449332 3.102888 5.175855 37 H 3.818351 4.601058 7.067701 3.847415 5.940174 38 H 5.212761 4.606600 6.395265 0.977250 2.438296 39 H 6.468850 4.493978 4.498285 2.323332 3.857473 40 H 6.936271 2.570782 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459470 42 H 5.871472 3.456308 6.131600 4.880719 2.132127 43 H 2.447494 6.816434 11.110281 6.188826 6.697114 44 H 8.014282 6.386471 7.119738 4.612987 3.131045 45 H 4.436514 8.693140 12.674526 7.056883 7.969439 46 H 4.904955 7.449229 10.160072 3.991752 6.035641 47 H 6.779533 10.853112 14.536369 8.521725 9.646693 48 H 7.116723 9.907989 12.424446 6.242509 8.143374 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952015 2.254707 0.000000 9 N 7.611990 10.676801 12.660545 0.000000 10 C 3.230502 2.975420 4.499766 10.382427 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576100 2.428145 3.608965 10.422978 1.547222 13 C 4.672471 3.426076 4.412439 11.827506 1.535093 14 C 3.026177 5.382612 7.027507 10.100889 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521874 4.314760 4.692221 12.926488 2.578010 17 C 5.501464 3.710443 4.733530 12.223991 2.548253 18 C 1.377274 5.983637 7.747554 6.865744 4.441288 19 C 6.852740 5.238434 5.244935 14.224476 3.868080 20 C 6.836810 4.739311 5.279498 13.578418 3.844316 21 C 6.047563 2.198887 1.323797 12.256832 3.604880 22 C 2.314830 6.472391 7.941182 7.775519 4.816919 23 C 7.397402 5.390795 5.497437 14.498383 4.333290 24 C 2.453698 6.695431 8.589951 5.395712 5.549990 25 C 6.389803 1.323809 1.353345 11.708200 4.126835 26 C 3.743718 7.869918 9.652216 4.833087 6.837286 27 C 2.829703 6.504105 8.578962 4.834629 5.611654 28 C 4.878240 8.727366 10.575628 3.510892 7.936242 29 C 4.214942 7.513439 9.602111 3.512208 6.903748 30 C 5.072153 8.572631 10.557423 2.592130 7.970547 31 C 6.467045 9.703324 11.692478 1.163215 9.288005 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953899 2.732270 4.161703 9.445758 2.160033 34 H 4.058628 3.303134 3.920167 11.106494 2.194103 35 H 2.796801 5.288855 7.173235 9.317564 2.830948 36 H 4.063812 5.509394 6.984554 11.065736 2.767571 37 H 3.259727 6.386860 7.986840 10.144129 3.502147 38 H 3.784304 1.920953 4.054828 9.713921 1.934193 39 H 5.275006 3.556063 4.966229 11.523854 2.708455 40 H 7.583888 6.074433 5.800375 15.062706 4.730981 41 H 7.579308 5.315197 5.866282 13.989921 4.713850 42 H 6.400664 3.228130 2.152204 12.865271 4.014453 43 H 3.358708 7.332367 8.683291 7.747247 5.836506 44 H 7.092505 2.103195 2.149898 11.865620 4.960894 45 H 4.107477 8.278627 9.903420 5.634070 7.128744 46 H 2.448431 5.767241 7.925171 5.654349 4.831213 47 H 5.844944 9.673965 11.445069 3.492674 8.914863 48 H 4.844080 7.654299 9.803507 3.495211 7.231049 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823900 4.489787 17 C 3.571331 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447960 5.911971 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843038 5.827833 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908206 2.534499 3.629881 6.126948 5.435964 22 C 3.914558 4.584130 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182665 6.530476 24 C 4.940821 5.567725 7.048564 5.332427 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703838 8.343152 6.608405 4.731174 27 C 5.220689 5.820176 7.063427 5.376935 4.121370 28 C 7.362930 7.831441 9.446997 7.683562 5.978547 29 C 6.583096 7.086902 8.333327 6.649084 5.506990 30 C 7.545432 8.004253 9.448407 7.706629 6.308485 31 C 8.919913 9.326026 10.747600 9.012798 7.719117 32 H 1.094335 2.818095 2.631793 2.150944 2.107861 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126330 35 H 2.166094 4.185090 3.545833 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749743 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618948 6.467339 41 H 5.629705 5.714104 3.427708 5.393027 7.031344 42 H 5.100563 2.874674 3.937489 6.406012 5.621942 43 H 4.948865 5.462841 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358794 6.879181 8.610628 6.916165 4.862343 46 H 4.567009 5.222717 6.218396 4.615541 3.712667 47 H 8.302761 8.732965 10.430683 8.659037 6.875662 48 H 7.045932 7.519703 8.582967 6.977675 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823787 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771543 4.309851 6.820049 4.534112 4.997556 22 C 6.660712 7.300262 1.373678 8.012934 8.565514 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804684 1.470268 9.270599 9.173233 25 C 4.905291 4.346989 7.245185 5.578932 5.080779 26 C 9.131358 9.162629 2.511249 10.497059 10.527951 27 C 8.120318 7.586627 2.481812 9.422042 8.958026 28 C 10.327247 10.157322 3.780532 11.685492 11.535637 29 C 9.441332 8.755242 3.761825 10.726029 10.116303 30 C 10.472349 9.980840 4.273642 11.795671 11.354934 31 C 11.817826 11.198612 5.702537 13.126731 12.563013 32 H 2.737932 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621674 5.471771 5.749704 34 H 2.893094 4.124677 4.785619 4.170444 5.119590 35 H 4.558653 3.845914 4.093758 5.577871 4.996516 36 H 3.360822 3.004089 5.346320 4.142321 3.846125 37 H 4.537180 4.632409 4.297350 5.498525 5.576799 38 H 4.024717 2.906759 4.932453 5.080701 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702273 4.801584 7.094386 4.392812 5.368616 43 H 7.579188 8.339883 2.219944 8.920462 9.591682 44 H 5.792387 4.898225 7.949042 6.362531 5.538811 45 H 9.254305 9.553976 2.745193 10.622558 10.893550 46 H 7.358402 6.627606 2.668642 8.615052 7.987270 47 H 11.258204 11.187091 4.656342 12.625291 12.564217 48 H 9.781292 8.837859 4.629392 11.011249 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073533 8.852809 0.000000 24 C 7.807999 2.539193 9.807580 0.000000 25 C 2.089958 7.664445 5.631884 7.932281 0.000000 26 C 8.857058 3.028821 11.109147 1.403415 9.055280 27 C 7.962240 3.776222 9.767660 1.402980 7.730342 28 C 9.890750 4.412160 12.213931 2.425587 9.874997 29 C 9.095162 4.958602 11.002272 2.426154 8.670771 30 C 10.003726 5.219999 12.171355 2.803583 9.704519 31 C 11.227653 6.625271 13.442008 4.232498 10.778002 32 H 4.949321 4.213000 4.839759 5.688345 6.038053 33 H 3.201251 3.825264 6.132859 4.645033 3.870572 34 H 2.647805 4.607898 5.110944 6.047217 4.137262 35 H 6.405304 4.866561 5.734302 4.896560 6.523022 36 H 6.152443 5.780686 4.321939 6.396365 6.579980 37 H 7.008545 4.632706 5.936067 5.357784 7.591882 38 H 3.678725 5.670397 5.129834 5.621461 3.142204 39 H 4.691801 7.284386 3.373665 7.428693 4.286339 40 H 5.045818 8.512329 2.162479 9.984707 6.327349 41 H 5.781856 9.438572 2.145062 9.846778 5.547299 42 H 1.081159 6.943679 5.168476 8.197927 3.149533 43 H 7.613168 1.080622 9.823962 2.948922 8.471217 44 H 3.135537 8.483209 6.223118 8.494809 1.081424 45 H 9.016621 2.732669 11.352777 2.165018 9.442244 46 H 7.353263 4.039889 8.862676 2.146716 7.014042 47 H 10.746617 5.072575 13.204200 3.408813 10.791506 48 H 9.416226 5.900277 11.155533 3.409577 8.763995 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140964 8.076902 7.520174 8.393514 33 H 5.727316 4.951742 6.827949 6.189586 7.032419 34 H 7.076061 6.504489 8.294651 7.811346 8.625102 35 H 6.233215 4.686433 7.173818 5.873114 7.024608 36 H 7.689886 6.364705 8.749185 7.605089 8.717522 37 H 6.515953 5.551617 7.614033 6.803202 7.744565 38 H 6.946678 5.273894 7.800526 6.349345 7.545200 39 H 8.816281 7.031305 9.703133 8.107499 9.392809 40 H 11.152201 10.244758 12.389576 11.576162 12.589716 41 H 11.226822 9.501259 12.161819 10.581843 11.873466 42 H 9.178204 8.513826 10.292383 9.702714 10.536487 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616575 8.142292 10.323972 8.960423 10.027105 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349513 3.256752 0.000000 34 H 9.986006 2.608695 1.779508 0.000000 35 H 8.266596 3.059483 4.256098 4.744456 0.000000 36 H 9.996925 2.498634 4.714383 4.530200 1.776284 37 H 9.054072 2.475974 4.852740 4.878191 1.774342 38 H 8.712021 4.034417 2.594931 3.459952 3.484897 39 H 10.541861 4.311105 4.529482 4.582908 3.539241 40 H 13.947523 4.494090 6.149525 4.651345 6.448841 41 H 13.018726 5.798432 6.603174 6.119731 5.557040 42 H 11.806665 4.913066 3.585197 2.548467 6.841000 43 H 6.636063 5.145941 4.666829 5.390121 5.922848 44 H 11.003045 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841633 5.921465 7.089534 6.700851 46 H 4.598290 5.573133 4.474311 6.004398 3.824937 47 H 2.675034 8.954897 7.711452 9.130694 8.194658 48 H 2.675932 8.049133 6.686517 8.339401 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985388 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946960 6.144645 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419381 7.185850 4.509529 5.359271 4.685723 43 H 6.815904 5.592981 6.665697 8.345520 9.351615 44 H 7.263749 8.337789 3.666704 4.672418 7.145976 45 H 8.002540 6.731886 7.467784 9.319660 11.188628 46 H 5.531343 4.935347 4.372036 6.015897 9.490366 47 H 9.736091 8.529797 8.827675 10.759601 13.291314 48 H 7.849297 7.213641 6.441295 8.084049 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242433 0.000000 43 H 10.483952 7.607970 0.000000 44 H 5.816731 4.166479 9.292100 0.000000 45 H 11.664036 9.214895 2.259813 10.086295 0.000000 46 H 8.483751 7.969167 4.792889 7.401166 4.297256 47 H 13.212229 11.100645 4.707229 11.247413 2.453508 48 H 10.526897 10.113309 6.344820 8.934445 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890506978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 366 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3538 234. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000528 -0.000002596 -0.000001761 2 9 0.000000356 -0.000001888 -0.000000345 3 9 -0.000000213 0.000001224 0.000000266 4 8 -0.000000237 0.000001240 0.000000526 5 7 0.000000146 -0.000000770 0.000002429 6 7 0.000000064 -0.000000223 -0.000001208 7 7 -0.000000207 0.000000358 0.000003246 8 7 -0.000000023 -0.000000767 0.000004514 9 7 -0.000000340 0.000001899 -0.000000533 10 6 0.000000003 0.000000112 0.000000157 11 6 0.000000118 -0.000000329 -0.000001337 12 6 0.000000161 -0.000001069 0.000001171 13 6 -0.000000036 0.000000377 0.000000180 14 6 -0.000000103 0.000000901 -0.000002312 15 6 0.000000206 -0.000000871 -0.000001437 16 6 0.000000123 -0.000000610 -0.000000050 17 6 -0.000000374 0.000001671 0.000000410 18 6 0.000000266 -0.000001023 -0.000001364 19 6 -0.000000001 -0.000000360 -0.000000098 20 6 -0.000000360 0.000001971 0.000000530 21 6 0.000000180 -0.000001525 0.000003379 22 6 0.000000470 -0.000002338 -0.000001717 23 6 -0.000000168 0.000000957 0.000000221 24 6 0.000000092 -0.000000416 -0.000001218 25 6 -0.000000086 0.000000175 0.000004361 26 6 0.000000211 -0.000001157 -0.000001464 27 6 -0.000000151 0.000000929 -0.000000759 28 6 0.000000135 -0.000000579 -0.000001242 29 6 -0.000000320 0.000001540 -0.000000632 30 6 -0.000000140 0.000000790 -0.000000860 31 6 -0.000000165 0.000001423 -0.000000713 32 1 0.000000237 -0.000001109 -0.000001647 33 1 0.000000185 -0.000001216 0.000001194 34 1 0.000000343 -0.000002037 0.000000859 35 1 -0.000000254 0.000001688 -0.000002020 36 1 -0.000000180 0.000001302 -0.000002294 37 1 -0.000000012 0.000000578 -0.000003361 38 1 -0.000000283 0.000001277 0.000001530 39 1 -0.000000469 0.000002448 0.000000683 40 1 0.000000225 -0.000001150 -0.000000258 41 1 -0.000000560 0.000002980 0.000000749 42 1 0.000000338 -0.000002445 0.000003104 43 1 0.000000626 -0.000003172 -0.000001860 44 1 -0.000000344 0.000001054 0.000005146 45 1 0.000000460 -0.000002205 -0.000001804 46 1 -0.000000253 0.000001519 -0.000000597 47 1 0.000000266 -0.000001150 -0.000001480 48 1 -0.000000461 0.000002596 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001400 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 0.000000023 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= -3.00D-11 DEPred=-1.15D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00238 0.00275 0.00347 0.00482 Eigenvalues --- 0.00559 0.00975 0.01284 0.01490 0.01496 Eigenvalues --- 0.01798 0.01899 0.01957 0.02052 0.02063 Eigenvalues --- 0.02125 0.02133 0.02156 0.02162 0.02175 Eigenvalues --- 0.02178 0.02190 0.02202 0.02214 0.02231 Eigenvalues --- 0.02240 0.02260 0.02268 0.02291 0.02467 Eigenvalues --- 0.02506 0.02689 0.02910 0.03878 0.04047 Eigenvalues --- 0.04795 0.04958 0.05427 0.05596 0.05686 Eigenvalues --- 0.05720 0.05863 0.06109 0.06643 0.06960 Eigenvalues --- 0.07428 0.08124 0.08524 0.09298 0.12169 Eigenvalues --- 0.14302 0.14707 0.15710 0.15967 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16031 0.16086 0.16124 0.16862 0.17398 Eigenvalues --- 0.17758 0.18813 0.20123 0.21899 0.22056 Eigenvalues --- 0.22615 0.22713 0.23397 0.23700 0.24123 Eigenvalues --- 0.24164 0.24631 0.24779 0.24948 0.25009 Eigenvalues --- 0.25143 0.25755 0.25827 0.26227 0.26905 Eigenvalues --- 0.27543 0.28388 0.29175 0.29567 0.30758 Eigenvalues --- 0.32130 0.32810 0.33553 0.34437 0.34480 Eigenvalues --- 0.34499 0.34540 0.34824 0.34918 0.35308 Eigenvalues --- 0.35397 0.35421 0.35459 0.35477 0.35536 Eigenvalues --- 0.35564 0.35639 0.35686 0.35967 0.36031 Eigenvalues --- 0.36271 0.41184 0.41738 0.42251 0.42365 Eigenvalues --- 0.42910 0.44171 0.44892 0.45568 0.46311 Eigenvalues --- 0.46619 0.46744 0.47301 0.47450 0.47567 Eigenvalues --- 0.47762 0.48789 0.49194 0.50102 0.51905 Eigenvalues --- 0.53086 0.54118 0.55883 0.56734 0.61137 Eigenvalues --- 0.64198 0.66417 1.26290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.08513042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55784 0.44216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.091397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718958 2.571741 2 9 0 -3.568844 -1.114871 1.743981 3 9 0 -7.012116 -1.112376 -1.424082 4 8 0 -0.871094 0.270613 -1.266941 5 7 0 -2.118248 2.042418 0.710882 6 7 0 1.546818 -1.022798 0.238439 7 7 0 -1.809860 2.736460 -0.406737 8 7 0 -3.471562 3.764276 0.718451 9 7 0 8.643705 0.965864 -1.664664 10 6 0 -1.558202 -0.216468 -0.142141 11 6 0 -0.888703 -1.568574 0.262970 12 6 0 -1.428084 0.804230 1.013342 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805899 -2.525824 -0.929192 15 6 0 0.475538 -1.388868 0.874223 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518006 -0.261957 -1.770236 18 6 0 2.648907 -0.973433 1.062966 19 6 0 -5.305006 -1.120571 0.183586 20 6 0 -4.850694 -0.475124 -2.109717 21 6 0 -3.110348 2.667028 1.364989 22 6 0 2.401549 -1.319444 2.369137 23 6 0 -5.723647 -0.901300 -1.120649 24 6 0 3.943671 -0.566210 0.497773 25 6 0 -2.651658 3.756997 -0.358233 26 6 0 5.123772 -0.594173 1.256822 27 6 0 4.009815 -0.135927 -0.835956 28 6 0 6.332514 -0.201120 0.706603 29 6 0 5.213780 0.258838 -1.397574 30 6 0 6.385038 0.229460 -0.627712 31 6 0 7.630010 0.635297 -1.199672 32 1 0 -1.532179 -2.011896 1.029112 33 1 0 -0.368559 1.026914 1.163422 34 1 0 -1.846971 0.412237 1.940028 35 1 0 -0.149325 -2.116084 -1.698029 36 1 0 -1.796409 -2.689595 -1.361301 37 1 0 -0.407163 -3.491252 -0.606827 38 1 0 -1.060916 1.227213 -1.329406 39 1 0 -2.812353 0.062967 -2.526412 40 1 0 -5.990989 -1.455114 0.952545 41 1 0 -5.211079 -0.316734 -3.119861 42 1 0 -3.525300 2.297372 2.292391 43 1 0 3.084630 -1.357234 3.205627 44 1 0 -2.664887 4.518218 -1.126246 45 1 0 5.105344 -0.931676 2.287816 46 1 0 3.098889 -0.115114 -1.423489 47 1 0 7.238917 -0.227640 1.301966 48 1 0 5.253819 0.591371 -2.429467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082214 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719366 3.128159 4.801194 7 N 5.938620 4.748933 6.550725 2.775182 1.351247 8 N 7.163053 4.986708 6.395913 4.786428 2.190048 9 N 9.353604 12.848918 15.794990 9.548454 11.073474 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965208 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006519 10.151279 5.143883 5.872009 23 C 7.496052 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634917 11.136476 5.195811 6.602819 25 C 7.080381 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721813 12.439274 6.561680 7.726352 27 C 4.975406 8.065388 11.080718 4.916737 6.685137 28 C 6.079799 9.997400 13.544348 7.483942 8.743504 29 C 6.293331 9.428199 12.302580 6.086288 7.834882 30 C 6.767833 10.320461 13.487715 7.284350 8.796847 31 C 8.192769 11.710787 14.747765 8.509189 10.032883 32 H 2.768925 2.337455 6.070997 3.304351 4.108796 33 H 3.281914 3.894370 7.443695 2.594455 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059582 35 H 4.381176 4.954086 6.941209 2.530437 5.193520 36 H 4.784082 3.906925 5.449327 3.102893 5.175855 37 H 3.818356 4.601055 7.067698 3.847416 5.940174 38 H 5.212753 4.606601 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936275 2.570782 2.609316 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871472 3.456307 6.131593 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188820 6.697113 44 H 8.014274 6.386473 7.119740 4.612986 3.131045 45 H 4.436513 8.693150 12.674529 7.056884 7.969457 46 H 4.904955 7.449232 10.160067 3.991749 6.035644 47 H 6.779534 10.853123 14.536370 8.521727 9.646714 48 H 7.116723 9.907993 12.424440 6.242509 8.143384 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952023 2.254707 0.000000 9 N 7.611989 10.676817 12.660570 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576108 2.428145 3.608965 10.422993 1.547222 13 C 4.672472 3.426078 4.412436 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100883 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521877 4.314763 4.692220 12.926492 2.578010 17 C 5.501463 3.710444 4.733526 12.223989 2.548253 18 C 1.377274 5.983639 7.747562 6.865744 4.441289 19 C 6.852741 5.238437 5.244934 14.224479 3.868080 20 C 6.836808 4.739313 5.279493 13.578415 3.844316 21 C 6.047572 2.198887 1.323798 12.256856 3.604879 22 C 2.314830 6.472387 7.941184 7.775519 4.816918 23 C 7.397401 5.390798 5.497433 14.498382 4.333290 24 C 2.453697 6.695438 8.589964 5.395712 5.549993 25 C 6.389808 1.323809 1.353345 11.708220 4.126834 26 C 3.743718 7.869929 9.652236 4.833087 6.837290 27 C 2.829703 6.504111 8.578972 4.834629 5.611656 28 C 4.878240 8.727380 10.575652 3.510892 7.936247 29 C 4.214943 7.513447 9.602126 3.512208 6.903751 30 C 5.072153 8.572644 10.557444 2.592130 7.970551 31 C 6.467045 9.703339 11.692502 1.163215 9.288010 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953909 2.732269 4.161704 9.445777 2.160033 34 H 4.058637 3.303134 3.920167 11.106511 2.194103 35 H 2.796798 5.288856 7.173232 9.317558 2.830947 36 H 4.063810 5.509397 6.984551 11.065731 2.767572 37 H 3.259721 6.386861 7.986838 10.144117 3.502147 38 H 3.784304 1.920954 4.054827 9.713927 1.934194 39 H 5.275003 3.556063 4.966224 11.523850 2.708455 40 H 7.583890 6.074437 5.800374 15.062709 4.730981 41 H 7.579306 5.315198 5.866277 13.989915 4.713850 42 H 6.400674 3.228130 2.152204 12.865298 4.014451 43 H 3.358708 7.332362 8.683291 7.747247 5.836504 44 H 7.092509 2.103195 2.149898 11.865639 4.960894 45 H 4.107476 8.278640 9.903443 5.634071 7.128749 46 H 2.448432 5.767242 7.925175 5.654349 4.831213 47 H 5.844943 9.673982 11.445097 3.492674 8.914869 48 H 4.844081 7.654306 9.803519 3.495211 7.231051 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435966 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182661 6.530477 24 C 4.940820 5.567735 7.048565 5.332423 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703852 8.343155 6.608399 4.731173 27 C 5.220689 5.820185 7.063427 5.376933 4.121370 28 C 7.362929 7.831457 9.447000 7.683555 5.978546 29 C 6.583096 7.086913 8.333327 6.649080 5.506990 30 C 7.545432 8.004267 9.448409 7.706624 6.308485 31 C 8.919913 9.326041 10.747602 9.012792 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618942 6.467341 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621946 43 H 4.948865 5.462841 7.198157 5.796425 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879196 8.610632 6.916158 4.862343 46 H 4.567010 5.222722 6.218394 4.615542 3.712668 47 H 8.302760 8.732982 10.430686 8.659029 6.875661 48 H 7.045932 7.519713 8.582966 6.977673 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309846 6.820059 4.534110 4.997550 22 C 6.660715 7.300261 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804682 1.470268 9.270602 9.173231 25 C 4.905292 4.346987 7.245189 5.578933 5.080778 26 C 9.131364 9.162629 2.511249 10.497063 10.527950 27 C 8.120319 7.586623 2.481812 9.422043 8.958022 28 C 10.327252 10.157322 3.780532 11.685496 11.535636 29 C 9.441334 8.755238 3.761825 10.726030 10.116299 30 C 10.472353 9.980838 4.273642 11.795674 11.354931 31 C 11.817830 11.198610 5.702537 13.126733 12.563009 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785629 4.170443 5.119589 35 H 4.558648 3.845909 4.093757 5.577864 4.996510 36 H 3.360815 3.004089 5.346318 4.142314 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702268 4.801578 7.094399 4.392806 5.368608 43 H 7.579191 8.339882 2.219944 8.920467 9.591682 44 H 5.792389 4.898225 7.949044 6.362534 5.538812 45 H 9.254312 9.553977 2.745193 10.622564 10.893550 46 H 7.358402 6.627601 2.668642 8.615050 7.987265 47 H 11.258211 11.187091 4.656342 12.625297 12.564217 48 H 9.781293 8.837855 4.629392 11.011248 10.165670 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073529 8.852811 0.000000 24 C 7.808014 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631885 7.932290 0.000000 26 C 8.857079 3.028821 11.109149 1.403415 9.055295 27 C 7.962251 3.776222 9.767658 1.402980 7.730349 28 C 9.890773 4.412160 12.213932 2.425587 9.875015 29 C 9.095177 4.958602 11.002269 2.426154 8.670782 30 C 10.003747 5.219999 12.171354 2.803583 9.704535 31 C 11.227676 6.625271 13.442007 4.232498 10.778020 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825263 6.132859 4.645047 3.870572 34 H 2.647805 4.607904 5.110943 6.047230 4.137262 35 H 6.405303 4.866562 5.734295 4.896557 6.523021 36 H 6.152440 5.780686 4.321934 6.396362 6.579981 37 H 7.008544 4.632707 5.936065 5.357776 7.591881 38 H 3.678723 5.670391 5.129835 5.621462 3.142204 39 H 4.691796 7.284383 3.373665 7.428689 4.286337 40 H 5.045816 8.512334 2.162479 9.984710 6.327351 41 H 5.781851 9.438571 2.145062 9.846775 5.547298 42 H 1.081159 6.943687 5.168469 8.197944 3.149533 43 H 7.613171 1.080622 9.823964 2.948922 8.471212 44 H 3.135537 8.483206 6.223120 8.494816 1.081424 45 H 9.016644 2.732670 11.352780 2.165018 9.442261 46 H 7.353268 4.039889 8.862672 2.146716 7.014043 47 H 10.746644 5.072575 13.204202 3.408813 10.791527 48 H 9.416238 5.900276 11.155529 3.409577 8.764004 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727332 4.951754 6.827967 6.189600 7.032436 34 H 7.076078 6.504500 8.294669 7.811359 8.625118 35 H 6.233210 4.686431 7.173812 5.873111 7.024603 36 H 7.689881 6.364703 8.749179 7.605086 8.717517 37 H 6.515942 5.551612 7.614021 6.803195 7.744554 38 H 6.946681 5.273894 7.800531 6.349347 7.545204 39 H 8.816279 7.031300 9.703130 8.107494 9.392805 40 H 11.152207 10.244759 12.389582 11.576163 12.589720 41 H 11.226819 9.501253 12.161815 10.581836 11.873461 42 H 9.178228 8.513840 10.292410 9.702731 10.536511 43 H 2.922020 4.322262 4.257989 5.323010 5.301393 44 H 9.616588 8.142297 10.323988 8.960432 10.027120 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349532 3.256749 0.000000 34 H 9.986023 2.608693 1.779508 0.000000 35 H 8.266590 3.059483 4.256101 4.744456 0.000000 36 H 9.996920 2.498634 4.714385 4.530198 1.776284 37 H 9.054061 2.475975 4.852741 4.878191 1.774342 38 H 8.712026 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311108 4.529481 4.582908 3.539238 40 H 13.947526 4.494091 6.149525 4.651345 6.448835 41 H 13.018720 5.798436 6.603174 6.119730 5.557034 42 H 11.806691 4.913063 3.585199 2.548467 6.840998 43 H 6.636062 5.145942 4.666827 5.390126 5.922850 44 H 11.003063 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921482 7.089552 6.700845 46 H 4.598290 5.573134 4.474319 6.004405 3.824938 47 H 2.675034 8.954895 7.711472 9.130714 8.194651 48 H 2.675932 8.049133 6.686530 8.339412 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946952 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419375 7.185848 4.509528 5.359265 4.685718 43 H 6.815904 5.592982 6.665690 8.345517 9.351621 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002533 6.731873 7.467788 9.319659 11.188635 46 H 5.531344 4.935347 4.372033 6.015891 9.490365 47 H 9.736084 8.529783 8.827681 10.759599 13.291321 48 H 7.849295 7.213636 6.441297 8.084043 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483951 7.607977 0.000000 44 H 5.816731 4.166479 9.292094 0.000000 45 H 11.664035 9.214922 2.259815 10.086311 0.000000 46 H 8.483744 7.969174 4.792888 7.401165 4.297256 47 H 13.212226 11.100676 4.707230 11.247432 2.453508 48 H 10.526889 10.113324 6.344819 8.934452 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888445807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3143. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3130 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3143. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2337 1767. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000539 -0.000002613 -0.000001815 2 9 0.000000367 -0.000001873 -0.000000392 3 9 -0.000000208 0.000001224 0.000000279 4 8 -0.000000260 0.000001243 0.000000522 5 7 0.000000121 -0.000000835 0.000002544 6 7 0.000000108 -0.000000212 -0.000001279 7 7 -0.000000164 0.000000329 0.000003187 8 7 0.000000038 -0.000000810 0.000004529 9 7 -0.000000292 0.000001910 -0.000000551 10 6 -0.000000019 0.000000056 0.000000159 11 6 0.000000069 -0.000000288 -0.000001330 12 6 0.000000131 -0.000001079 0.000001196 13 6 -0.000000057 0.000000385 0.000000179 14 6 -0.000000083 0.000000888 -0.000002310 15 6 0.000000169 -0.000000929 -0.000001342 16 6 0.000000077 -0.000000621 -0.000000070 17 6 -0.000000314 0.000001661 0.000000487 18 6 0.000000194 -0.000001022 -0.000001376 19 6 0.000000120 -0.000000351 -0.000000021 20 6 -0.000000373 0.000001974 0.000000514 21 6 0.000000171 -0.000001482 0.000003371 22 6 0.000000487 -0.000002347 -0.000001676 23 6 -0.000000229 0.000000955 0.000000196 24 6 0.000000117 -0.000000413 -0.000001215 25 6 -0.000000201 0.000000280 0.000004369 26 6 0.000000260 -0.000001155 -0.000001441 27 6 -0.000000136 0.000000940 -0.000000808 28 6 0.000000174 -0.000000541 -0.000001307 29 6 -0.000000237 0.000001535 -0.000000618 30 6 -0.000000095 0.000000800 -0.000000874 31 6 -0.000000348 0.000001374 -0.000000630 32 1 0.000000243 -0.000001090 -0.000001671 33 1 0.000000185 -0.000001200 0.000001189 34 1 0.000000362 -0.000002032 0.000000837 35 1 -0.000000254 0.000001690 -0.000002018 36 1 -0.000000178 0.000001305 -0.000002294 37 1 -0.000000015 0.000000583 -0.000003353 38 1 -0.000000271 0.000001288 0.000001529 39 1 -0.000000465 0.000002445 0.000000667 40 1 0.000000205 -0.000001147 -0.000000282 41 1 -0.000000569 0.000002984 0.000000726 42 1 0.000000379 -0.000002433 0.000003047 43 1 0.000000632 -0.000003171 -0.000001846 44 1 -0.000000329 0.000001031 0.000005144 45 1 0.000000444 -0.000002180 -0.000001796 46 1 -0.000000261 0.000001494 -0.000000597 47 1 0.000000232 -0.000001125 -0.000001483 48 1 -0.000000466 0.000002570 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001399 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 0.000000015 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= -2.27D-11 DEPred=-2.09D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00189 0.00267 0.00342 0.00502 Eigenvalues --- 0.00571 0.00975 0.01284 0.01490 0.01500 Eigenvalues --- 0.01797 0.01921 0.01962 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02160 0.02164 0.02174 Eigenvalues --- 0.02179 0.02191 0.02202 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02469 Eigenvalues --- 0.02506 0.02693 0.02910 0.03882 0.04073 Eigenvalues --- 0.04826 0.04961 0.05422 0.05597 0.05685 Eigenvalues --- 0.05710 0.05887 0.06111 0.06637 0.06971 Eigenvalues --- 0.07441 0.08178 0.08518 0.09300 0.12338 Eigenvalues --- 0.14463 0.14825 0.15704 0.15966 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16043 0.16088 0.16136 0.16859 0.17364 Eigenvalues --- 0.17783 0.18825 0.20233 0.21916 0.22090 Eigenvalues --- 0.22690 0.22715 0.23388 0.23783 0.24123 Eigenvalues --- 0.24145 0.24631 0.24780 0.24948 0.25014 Eigenvalues --- 0.25180 0.25767 0.25836 0.26269 0.26901 Eigenvalues --- 0.27541 0.28387 0.29110 0.29562 0.30873 Eigenvalues --- 0.32089 0.32796 0.33157 0.34438 0.34485 Eigenvalues --- 0.34494 0.34541 0.34813 0.34984 0.35359 Eigenvalues --- 0.35397 0.35425 0.35466 0.35476 0.35538 Eigenvalues --- 0.35564 0.35633 0.35687 0.35981 0.36056 Eigenvalues --- 0.36182 0.41249 0.41755 0.42315 0.42417 Eigenvalues --- 0.42904 0.44151 0.44899 0.45568 0.46299 Eigenvalues --- 0.46577 0.46695 0.47310 0.47467 0.47568 Eigenvalues --- 0.47824 0.48752 0.49169 0.50069 0.51874 Eigenvalues --- 0.53095 0.54143 0.55922 0.56755 0.61021 Eigenvalues --- 0.64344 0.65982 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.19649293D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71508 0.28492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 -0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 -0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 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3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 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 0.000014 0.000004 NO Predicted change in Energy=-1.503538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718984 2.571734 2 9 0 -3.568840 -1.114862 1.743986 3 9 0 -7.012123 -1.112364 -1.424064 4 8 0 -0.871096 0.270600 -1.266951 5 7 0 -2.118234 2.042416 0.710872 6 7 0 1.546815 -1.022803 0.238437 7 7 0 -1.809851 2.736452 -0.406752 8 7 0 -3.471537 3.764283 0.718445 9 7 0 8.643696 0.965899 -1.664648 10 6 0 -1.558201 -0.216474 -0.142147 11 6 0 -0.888706 -1.568582 0.262965 12 6 0 -1.428074 0.804227 1.013333 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805905 -2.525833 -0.929195 15 6 0 0.475535 -1.388880 0.874219 16 6 0 -3.968698 -0.894934 0.470493 17 6 0 -3.518011 -0.261962 -1.770234 18 6 0 2.648904 -0.973443 1.062964 19 6 0 -5.305008 -1.120561 0.183598 20 6 0 -4.850702 -0.475125 -2.109710 21 6 0 -3.110325 2.667036 1.364985 22 6 0 2.401547 -1.319465 2.369132 23 6 0 -5.723653 -0.901293 -1.120637 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651642 3.756994 -0.358245 26 6 0 5.123767 -0.594172 1.256825 27 6 0 4.009810 -0.135920 -0.835952 28 6 0 6.332508 -0.201111 0.706610 29 6 0 5.213774 0.258854 -1.397566 30 6 0 6.385031 0.229477 -0.627703 31 6 0 7.630002 0.635324 -1.199659 32 1 0 -1.532184 -2.011901 1.029108 33 1 0 -0.368547 1.026906 1.163407 34 1 0 -1.846959 0.412238 1.940021 35 1 0 -0.149328 -2.116097 -1.698032 36 1 0 -1.796415 -2.689601 -1.361306 37 1 0 -0.407173 -3.491263 -0.606829 38 1 0 -1.060915 1.227201 -1.329418 39 1 0 -2.812360 0.062955 -2.526415 40 1 0 -5.990990 -1.455097 0.952561 41 1 0 -5.211090 -0.316738 -3.119853 42 1 0 -3.525272 2.297386 2.292391 43 1 0 3.084628 -1.357262 3.205622 44 1 0 -2.664873 4.518213 -1.126262 45 1 0 5.105340 -0.931681 2.287817 46 1 0 3.098885 -0.115108 -1.423485 47 1 0 7.238910 -0.227630 1.301973 48 1 0 5.253812 0.591393 -2.429457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617032 4.273531 6.296784 0.000000 5 N 5.082225 3.624912 6.201673 2.933678 0.000000 6 N 2.562475 5.333392 8.719367 3.128159 4.801182 7 N 5.938633 4.748930 6.550722 2.775181 1.351247 8 N 7.163062 4.986708 6.395919 4.786429 2.190048 9 N 9.353604 12.848906 15.794991 9.548448 11.073442 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678669 2.966417 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918586 14 C 3.914541 4.095186 6.384351 2.817511 5.028015 15 C 1.750721 4.145908 7.837321 3.025211 4.304430 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256527 9.976977 4.400744 5.651989 19 C 6.534987 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965217 3.828398 6.106283 4.205251 1.342482 22 C 1.712683 6.006512 10.151277 5.143890 5.872010 23 C 7.496050 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634908 11.136476 5.195811 6.602802 25 C 7.080393 5.384757 6.622720 4.018834 2.089812 26 C 4.705028 8.721803 12.439273 6.561681 7.726334 27 C 4.975406 8.065379 11.080719 4.916733 6.685113 28 C 6.079799 9.997389 13.544347 7.483941 8.743482 29 C 6.293331 9.428189 12.302582 6.086283 7.834855 30 C 6.767833 10.320450 13.487715 7.284347 8.796820 31 C 8.192769 11.710775 14.747766 8.509184 10.032853 32 H 2.768924 2.337455 6.070993 3.304351 4.108797 33 H 3.281928 3.894370 7.443695 2.594454 2.073030 34 H 3.417234 2.309835 6.349835 3.355151 2.059583 35 H 4.381171 4.954091 6.941218 2.530436 5.193519 36 H 4.784078 3.906934 5.449333 3.102887 5.175855 37 H 3.818347 4.601059 7.067701 3.847415 5.940174 38 H 5.212764 4.606600 6.395265 0.977250 2.438295 39 H 6.468851 4.493978 4.498285 2.323332 3.857474 40 H 6.936271 2.570783 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755392 5.459470 42 H 5.871477 3.456310 6.131604 4.880720 2.132128 43 H 2.447494 6.816434 11.110281 6.188828 6.697116 44 H 8.014287 6.386471 7.119738 4.612986 3.131045 45 H 4.436513 8.693141 12.674526 7.056886 7.969443 46 H 4.904954 7.449223 10.160069 3.991744 6.035621 47 H 6.779533 10.853111 14.536368 8.521726 9.646692 48 H 7.116723 9.907983 12.424443 6.242502 8.143353 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952011 2.254707 0.000000 9 N 7.611990 10.676788 12.660527 0.000000 10 C 3.230500 2.975419 4.499767 10.382423 0.000000 11 C 2.496045 4.453128 5.942888 10.050173 1.562221 12 C 3.576096 2.428145 3.608965 10.422969 1.547222 13 C 4.672470 3.426076 4.412440 11.827502 1.535093 14 C 3.026178 5.382611 7.027508 10.100893 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521873 4.314760 4.692223 12.926485 2.578010 17 C 5.501463 3.710443 4.733533 12.223989 2.548253 18 C 1.377274 5.983634 7.747551 6.865744 4.441287 19 C 6.852739 5.238433 5.244938 14.224474 3.868080 20 C 6.836809 4.739311 5.279501 13.578416 3.844316 21 C 6.047559 2.198887 1.323798 12.256816 3.604881 22 C 2.314830 6.472393 7.941183 7.775519 4.816920 23 C 7.397401 5.390795 5.497440 14.498381 4.333290 24 C 2.453698 6.695425 8.589943 5.395712 5.549988 25 C 6.389799 1.323809 1.353345 11.708183 4.126835 26 C 3.743718 7.869917 9.652214 4.833087 6.837285 27 C 2.829703 6.504090 8.578945 4.834629 5.611649 28 C 4.878240 8.727363 10.575623 3.510892 7.936241 29 C 4.214943 7.513422 9.602091 3.512208 6.903743 30 C 5.072153 8.572621 10.557409 2.592130 7.970544 31 C 6.467045 9.703312 11.692462 1.163215 9.288001 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953894 2.732271 4.161703 9.445747 2.160033 34 H 4.058624 3.303134 3.920167 11.106485 2.194103 35 H 2.796802 5.288854 7.173235 9.317568 2.830948 36 H 4.063813 5.509393 6.984555 11.065740 2.767571 37 H 3.259730 6.386859 7.986840 10.144136 3.502147 38 H 3.784302 1.920952 4.054828 9.713914 1.934193 39 H 5.275005 3.556063 4.966232 11.523852 2.708455 40 H 7.583887 6.074433 5.800377 15.062703 4.730982 41 H 7.579308 5.315197 5.866285 13.989920 4.713850 42 H 6.400660 3.228130 2.152204 12.865255 4.014454 43 H 3.358708 7.332370 8.683292 7.747247 5.836507 44 H 7.092501 2.103195 2.149898 11.865602 4.960894 45 H 4.107476 8.278632 9.903425 5.634070 7.128746 46 H 2.448431 5.767220 7.925148 5.654349 4.831206 47 H 5.844943 9.673965 11.445067 3.492674 8.914863 48 H 4.844081 7.654276 9.803481 3.495211 7.231042 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823901 4.489787 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447958 5.911970 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843039 5.827832 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908207 2.534499 3.629883 6.126949 5.435963 22 C 3.914558 4.584131 6.196349 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182666 6.530476 24 C 4.940821 5.567720 7.048562 5.332428 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146400 26 C 6.171471 6.703837 8.343152 6.608404 4.731174 27 C 5.220690 5.820165 7.063423 5.376940 4.121370 28 C 7.362930 7.831438 9.446996 7.683562 5.978547 29 C 6.583096 7.086890 8.333323 6.649089 5.506991 30 C 7.545432 8.004245 9.448404 7.706633 6.308485 31 C 8.919913 9.326018 10.747597 9.012801 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749743 39 H 3.760718 3.872408 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618949 6.467338 41 H 5.629705 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937491 6.406014 5.621941 43 H 4.948865 5.462842 7.198157 5.796423 3.499114 44 H 6.491055 4.461079 5.036184 7.287879 6.982681 45 H 6.358793 6.879185 8.610629 6.916162 4.862343 46 H 4.567010 5.222702 6.218391 4.615550 3.712668 47 H 8.302761 8.732965 10.430682 8.659036 6.875662 48 H 7.045932 7.519688 8.582962 6.977683 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823787 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771545 4.309853 6.820045 4.534114 4.997558 22 C 6.660712 7.300263 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804683 1.470268 9.270598 9.173232 25 C 4.905292 4.346990 7.245182 5.578932 5.080780 26 C 9.131358 9.162629 2.511249 10.497058 10.527951 27 C 8.120314 7.586624 2.481812 9.422040 8.958024 28 C 10.327245 10.157322 3.780532 11.685491 11.535637 29 C 9.441328 8.755239 3.761825 10.726026 10.116301 30 C 10.472346 9.980838 4.273642 11.795669 11.354932 31 C 11.817823 11.198610 5.702537 13.126729 12.563011 32 H 2.737931 3.852546 4.308252 3.967818 4.819379 33 H 4.139407 4.492945 3.621671 5.471771 5.749704 34 H 2.893094 4.124677 4.785616 4.170443 5.119590 35 H 4.558655 3.845914 4.093758 5.577872 4.996517 36 H 3.360823 3.004088 5.346320 4.142323 3.846126 37 H 4.537180 4.632408 4.297352 5.498526 5.576799 38 H 4.024717 2.906759 4.932452 5.080701 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927862 3.401138 1.084138 42 H 3.702276 4.801587 7.094382 4.392815 5.368619 43 H 7.579188 8.339884 2.219944 8.920462 9.591682 44 H 5.792387 4.898226 7.949039 6.362532 5.538812 45 H 9.254306 9.553977 2.745193 10.622558 10.893550 46 H 7.358397 6.627602 2.668642 8.615048 7.987267 47 H 11.258204 11.187091 4.656342 12.625291 12.564217 48 H 9.781288 8.837855 4.629392 11.011245 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073536 8.852809 0.000000 24 C 7.807992 2.539193 9.807579 0.000000 25 C 2.089958 7.664447 5.631885 7.932274 0.000000 26 C 8.857056 3.028821 11.109147 1.403415 9.055279 27 C 7.962224 3.776222 9.767658 1.402980 7.730325 28 C 9.890744 4.412160 12.213930 2.425587 9.874992 29 C 9.095144 4.958602 11.002269 2.426154 8.670752 30 C 10.003713 5.219998 12.171353 2.803583 9.704506 31 C 11.227639 6.625271 13.442006 4.232498 10.777987 32 H 4.949322 4.213000 4.839759 5.688345 6.038053 33 H 3.201250 3.825265 6.132859 4.645027 3.870572 34 H 2.647805 4.607899 5.110944 6.047213 4.137262 35 H 6.405305 4.866560 5.734303 4.896562 6.523021 36 H 6.152445 5.780685 4.321940 6.396366 6.579980 37 H 7.008546 4.632705 5.936068 5.357787 7.591881 38 H 3.678724 5.670399 5.129834 5.621459 3.142204 39 H 4.691803 7.284387 3.373665 7.428692 4.286340 40 H 5.045820 8.512329 2.162479 9.984706 6.327349 41 H 5.781859 9.438573 2.145062 9.846778 5.547301 42 H 1.081159 6.943679 5.168479 8.197919 3.149533 43 H 7.613170 1.080622 9.823962 2.948922 8.471219 44 H 3.135537 8.483211 6.223119 8.494802 1.081424 45 H 9.016625 2.732670 11.352777 2.165018 9.442250 46 H 7.353242 4.039889 8.862673 2.146716 7.014019 47 H 10.746615 5.072575 13.204200 3.408813 10.791505 48 H 9.416203 5.900276 11.155530 3.409577 8.763969 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140964 8.076902 7.520174 8.393514 33 H 5.727315 4.951729 6.827945 6.189572 7.032409 34 H 7.076060 6.504479 8.294648 7.811336 8.625095 35 H 6.233214 4.686439 7.173818 5.873120 7.024611 36 H 7.689886 6.364710 8.749185 7.605094 8.717525 37 H 6.515952 5.551627 7.614035 6.803212 7.744570 38 H 6.946678 5.273885 7.800525 6.349335 7.545195 39 H 8.816282 7.031303 9.703133 8.107496 9.392807 40 H 11.152200 10.244755 12.389575 11.576159 12.589714 41 H 11.226822 9.501257 12.161819 10.581841 11.873465 42 H 9.178201 8.513811 10.292377 9.702697 10.536474 43 H 2.922020 4.322262 4.257989 5.323010 5.301393 44 H 9.616574 8.142274 10.323967 8.960403 10.027092 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349503 3.256752 0.000000 34 H 9.985997 2.608696 1.779508 0.000000 35 H 8.266599 3.059483 4.256096 4.744455 0.000000 36 H 9.996929 2.498634 4.714383 4.530201 1.776284 37 H 9.054079 2.475974 4.852739 4.878191 1.774342 38 H 8.712014 4.034416 2.594931 3.459951 3.484897 39 H 10.541859 4.311104 4.529482 4.582909 3.539241 40 H 13.947520 4.494090 6.149525 4.651345 6.448843 41 H 13.018725 5.798431 6.603175 6.119731 5.557041 42 H 11.806651 4.913068 3.585197 2.548467 6.841002 43 H 6.636062 5.145941 4.666831 5.390122 5.922847 44 H 11.003029 6.969289 4.764968 5.189423 7.118213 45 H 4.581693 6.841633 5.921469 7.089537 6.700847 46 H 4.598290 5.573134 4.474292 6.004385 3.824947 47 H 2.675034 8.954897 7.711451 9.130693 8.194657 48 H 2.675932 8.049134 6.686499 8.339388 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985387 4.818030 0.000000 39 H 3.156927 4.701298 2.419882 0.000000 40 H 4.946963 6.144646 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419383 7.185852 4.509529 5.359274 4.685726 43 H 6.815903 5.592979 6.665700 8.345521 9.351614 44 H 7.263749 8.337788 3.666703 4.672419 7.145976 45 H 8.002536 6.731881 7.467788 9.319662 11.188628 46 H 5.531350 4.935361 4.372021 6.015893 9.490362 47 H 9.736091 8.529796 8.827675 10.759602 13.291314 48 H 7.849304 7.213654 6.441282 8.084045 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242436 0.000000 43 H 10.483952 7.607970 0.000000 44 H 5.816732 4.166479 9.292103 0.000000 45 H 11.664037 9.214898 2.259814 10.086301 0.000000 46 H 8.483749 7.969147 4.792888 7.401142 4.297256 47 H 13.212229 11.100642 4.707229 11.247412 2.453508 48 H 10.526895 10.113287 6.344819 8.934417 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891777282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2255 2097. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000506 -0.000002569 -0.000001759 2 9 0.000000339 -0.000001891 -0.000000381 3 9 -0.000000235 0.000001215 0.000000252 4 8 -0.000000217 0.000001224 0.000000536 5 7 0.000000141 -0.000000755 0.000002440 6 7 0.000000015 -0.000000250 -0.000001191 7 7 -0.000000147 0.000000379 0.000003214 8 7 0.000000020 -0.000000838 0.000004468 9 7 -0.000000289 0.000001914 -0.000000557 10 6 0.000000013 0.000000103 0.000000123 11 6 0.000000133 -0.000000348 -0.000001316 12 6 0.000000193 -0.000001086 0.000001130 13 6 -0.000000071 0.000000375 0.000000193 14 6 -0.000000119 0.000000886 -0.000002314 15 6 0.000000236 -0.000000846 -0.000001460 16 6 0.000000139 -0.000000612 -0.000000017 17 6 -0.000000367 0.000001683 0.000000411 18 6 0.000000245 -0.000001023 -0.000001370 19 6 0.000000008 -0.000000363 -0.000000105 20 6 -0.000000381 0.000001969 0.000000523 21 6 0.000000108 -0.000001486 0.000003381 22 6 0.000000462 -0.000002343 -0.000001685 23 6 -0.000000136 0.000000955 0.000000235 24 6 0.000000086 -0.000000411 -0.000001220 25 6 -0.000000138 0.000000205 0.000004431 26 6 0.000000331 -0.000001125 -0.000001456 27 6 -0.000000117 0.000000961 -0.000000850 28 6 0.000000134 -0.000000499 -0.000001481 29 6 -0.000000088 0.000001526 -0.000000493 30 6 0.000000002 0.000000822 -0.000000923 31 6 -0.000000574 0.000001283 -0.000000526 32 1 0.000000247 -0.000001112 -0.000001648 33 1 0.000000198 -0.000001212 0.000001202 34 1 0.000000320 -0.000002040 0.000000879 35 1 -0.000000251 0.000001694 -0.000002023 36 1 -0.000000176 0.000001302 -0.000002292 37 1 -0.000000015 0.000000586 -0.000003367 38 1 -0.000000293 0.000001295 0.000001527 39 1 -0.000000463 0.000002463 0.000000691 40 1 0.000000236 -0.000001159 -0.000000255 41 1 -0.000000561 0.000002985 0.000000753 42 1 0.000000332 -0.000002442 0.000003092 43 1 0.000000640 -0.000003168 -0.000001850 44 1 -0.000000334 0.000001037 0.000005167 45 1 0.000000442 -0.000002193 -0.000001777 46 1 -0.000000271 0.000001499 -0.000000601 47 1 0.000000211 -0.000001146 -0.000001471 48 1 -0.000000494 0.000002554 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005167 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000039 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= 1.00D-11 DEPred=-1.50D-12 R=-6.65D+00 Trust test=-6.65D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00170 0.00272 0.00345 0.00511 Eigenvalues --- 0.00563 0.00974 0.01293 0.01493 0.01497 Eigenvalues --- 0.01797 0.01894 0.01966 0.02052 0.02063 Eigenvalues --- 0.02125 0.02133 0.02154 0.02161 0.02175 Eigenvalues --- 0.02178 0.02190 0.02203 0.02213 0.02231 Eigenvalues --- 0.02240 0.02260 0.02268 0.02290 0.02466 Eigenvalues --- 0.02505 0.02680 0.02908 0.03877 0.04025 Eigenvalues --- 0.04812 0.04965 0.05425 0.05599 0.05687 Eigenvalues --- 0.05718 0.05851 0.06142 0.06650 0.06939 Eigenvalues --- 0.07410 0.08137 0.08532 0.09293 0.12287 Eigenvalues --- 0.14440 0.14687 0.15736 0.15970 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16037 0.16088 0.16127 0.16847 0.17402 Eigenvalues --- 0.17776 0.18795 0.20120 0.21927 0.22148 Eigenvalues --- 0.22686 0.22721 0.23413 0.23746 0.24129 Eigenvalues --- 0.24190 0.24639 0.24793 0.24950 0.25012 Eigenvalues --- 0.25158 0.25772 0.25833 0.26288 0.26922 Eigenvalues --- 0.27517 0.28462 0.29012 0.29565 0.30762 Eigenvalues --- 0.32109 0.32849 0.33564 0.34437 0.34478 Eigenvalues --- 0.34499 0.34535 0.34817 0.34917 0.35256 Eigenvalues --- 0.35396 0.35422 0.35469 0.35479 0.35534 Eigenvalues --- 0.35563 0.35638 0.35704 0.35953 0.36029 Eigenvalues --- 0.36278 0.41255 0.41771 0.42340 0.42404 Eigenvalues --- 0.42898 0.44275 0.44891 0.45576 0.46297 Eigenvalues --- 0.46573 0.46717 0.47308 0.47461 0.47565 Eigenvalues --- 0.47786 0.48773 0.49174 0.50134 0.51872 Eigenvalues --- 0.53095 0.54155 0.55935 0.56739 0.61036 Eigenvalues --- 0.64256 0.66287 1.26362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.52671345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.17902482D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30839 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 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0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.711258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748487 -1.718887 2.571758 2 9 0 -3.568856 -1.114902 1.743964 3 9 0 -7.012095 -1.112403 -1.424134 4 8 0 -0.871090 0.270652 -1.266911 5 7 0 -2.118287 2.042420 0.710916 6 7 0 1.546828 -1.022787 0.238440 7 7 0 -1.809887 2.736483 -0.406686 8 7 0 -3.471634 3.764252 0.718480 9 7 0 8.643734 0.965759 -1.664710 10 6 0 -1.558205 -0.216449 -0.142125 11 6 0 -0.888694 -1.568553 0.262977 12 6 0 -1.428111 0.804238 1.013371 13 6 0 -3.036802 -0.461672 -0.473979 14 6 0 -0.805883 -2.525794 -0.929191 15 6 0 0.475545 -1.388837 0.874230 16 6 0 -3.968700 -0.894958 0.470470 17 6 0 -3.517992 -0.261937 -1.770240 18 6 0 2.648916 -0.973407 1.062968 19 6 0 -5.305002 -1.120601 0.183552 20 6 0 -4.850674 -0.475115 -2.109737 21 6 0 -3.110413 2.667002 1.365011 22 6 0 2.401553 -1.319383 2.369147 23 6 0 -5.723632 -0.901316 -1.120684 24 6 0 3.943684 -0.566208 0.497767 25 6 0 -2.651706 3.757003 -0.358185 26 6 0 5.123780 -0.594144 1.256823 27 6 0 4.009836 -0.135978 -0.835979 28 6 0 6.332527 -0.201119 0.706594 29 6 0 5.213806 0.258761 -1.397607 30 6 0 6.385059 0.229407 -0.627738 31 6 0 7.630036 0.635216 -1.199709 32 1 0 -1.532166 -2.011885 1.029117 33 1 0 -0.368590 1.026933 1.163465 34 1 0 -1.847003 0.412230 1.940048 35 1 0 -0.149316 -2.116041 -1.698028 36 1 0 -1.796392 -2.689575 -1.361297 37 1 0 -0.407133 -3.491219 -0.606834 38 1 0 -1.060920 1.227251 -1.329367 39 1 0 -2.812336 0.063006 -2.526405 40 1 0 -5.990987 -1.455162 0.952500 41 1 0 -5.211051 -0.316714 -3.119882 42 1 0 -3.525379 2.297324 2.292398 43 1 0 3.084632 -1.357157 3.205639 44 1 0 -2.664933 4.518236 -1.126188 45 1 0 5.105347 -0.931605 2.287830 46 1 0 3.098913 -0.115185 -1.423518 47 1 0 7.238927 -0.227618 1.301962 48 1 0 5.253851 0.591251 -2.429513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437284 0.000000 3 F 8.749949 4.678969 0.000000 4 O 4.616998 4.273532 6.296785 0.000000 5 N 5.082179 3.624916 6.201670 2.933677 0.000000 6 N 2.562475 5.333415 8.719366 3.128161 4.801228 7 N 5.938580 4.748940 6.550732 2.775185 1.351247 8 N 7.163020 4.986703 6.395891 4.786423 2.190048 9 N 9.353604 12.848952 15.794987 9.548471 11.073567 10 C 3.865657 2.899529 5.673729 1.405183 2.478681 11 C 2.834331 3.095543 6.367924 2.392392 3.840790 12 C 3.678628 2.966420 6.387161 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419783 2.918582 14 C 3.914563 4.095167 6.384333 2.817519 5.028015 15 C 1.750723 4.145921 7.837324 3.025197 4.304435 16 C 5.229351 1.352789 3.591526 3.737957 3.479947 17 C 6.259272 3.616596 3.612733 2.746467 3.664065 18 C 2.538468 6.256554 9.976980 4.400734 5.652024 19 C 6.534998 2.334336 2.344971 4.868162 4.520837 20 C 7.403645 4.111375 2.355404 4.135652 4.664762 21 C 5.965179 3.828389 6.106255 4.205244 1.342482 22 C 1.712683 6.006533 10.151285 5.143863 5.872001 23 C 7.496057 3.590946 1.340439 4.994202 5.001885 24 C 3.979873 7.634941 11.136477 5.195812 6.602867 25 C 7.080342 5.384761 6.622716 4.018833 2.089811 26 C 4.705029 8.721836 12.439276 6.561675 7.726384 27 C 4.975407 8.065418 11.080717 4.916756 6.685222 28 C 6.079800 9.997426 13.544349 7.483942 8.743554 29 C 6.293331 9.428232 12.302579 6.086311 7.834979 30 C 6.767834 10.320492 13.487714 7.284363 8.796926 31 C 8.192770 11.710819 14.747763 8.509204 10.032971 32 H 2.768929 2.337454 6.071007 3.304352 4.108792 33 H 3.281871 3.894372 7.443694 2.594455 2.073030 34 H 3.417204 2.309839 6.349835 3.355151 2.059582 35 H 4.381193 4.954073 6.941184 2.530439 5.193520 36 H 4.784095 3.906901 5.449310 3.102908 5.175854 37 H 3.818385 4.601046 7.067692 3.847419 5.940174 38 H 5.212720 4.606602 6.395268 0.977250 2.438295 39 H 6.468838 4.493979 4.498285 2.323333 3.857464 40 H 6.936286 2.570781 2.609317 5.841025 5.223912 41 H 8.359243 5.195278 2.598546 4.755393 5.459462 42 H 5.871450 3.456292 6.131561 4.880711 2.132128 43 H 2.447494 6.816456 11.110292 6.188797 6.697098 44 H 8.014234 6.386477 7.119739 4.612987 3.131045 45 H 4.436514 8.693168 12.674532 7.056869 7.969464 46 H 4.904956 7.449263 10.160066 3.991782 6.035747 47 H 6.779534 10.853147 14.536371 8.521723 9.646754 48 H 7.116723 9.908028 12.424437 6.242541 8.143500 6 7 8 9 10 6 N 0.000000 7 N 5.080929 0.000000 8 N 6.952060 2.254708 0.000000 9 N 7.611988 10.676905 12.660699 0.000000 10 C 3.230517 2.975424 4.499759 10.382458 0.000000 11 C 2.496043 4.453131 5.942883 10.050169 1.562221 12 C 3.576143 2.428145 3.608965 10.423064 1.547222 13 C 4.672478 3.426083 4.412422 11.827524 1.535093 14 C 3.026160 5.382620 7.027497 10.100851 2.553142 15 C 1.298411 4.886944 6.492981 8.871846 2.558048 16 C 5.521886 4.314770 4.692208 12.926513 2.578009 17 C 5.501463 3.710448 4.733505 12.223991 2.548253 18 C 1.377274 5.983652 7.747594 6.865744 4.441295 19 C 6.852748 5.238445 5.244918 14.224493 3.868080 20 C 6.836806 4.739318 5.279469 13.578411 3.844315 21 C 6.047611 2.198887 1.323797 12.256974 3.604872 22 C 2.314830 6.472367 7.941181 7.775520 4.816911 23 C 7.397402 5.390804 5.497412 14.498384 4.333290 24 C 2.453697 6.695475 8.590025 5.395712 5.550006 25 C 6.389839 1.323809 1.353345 11.708331 4.126833 26 C 3.743718 7.869948 9.652283 4.833086 6.837297 27 C 2.829702 6.504192 8.579075 4.834628 5.611683 28 C 4.878240 8.727418 10.575721 3.510892 7.936259 29 C 4.214942 7.513541 9.602247 3.512207 6.903780 30 C 5.072153 8.572715 10.557548 2.592130 7.970574 31 C 6.467044 9.703420 11.692621 1.163215 9.288034 32 H 3.329218 4.968466 6.100965 10.939470 2.143846 33 H 2.953955 2.732265 4.161707 9.445862 2.160034 34 H 4.058674 3.303134 3.920166 11.106586 2.194103 35 H 2.796787 5.288861 7.173224 9.317529 2.830945 36 H 4.063799 5.509408 6.984539 11.065702 2.767574 37 H 3.259695 6.386866 7.986831 10.144060 3.502147 38 H 3.784314 1.920957 4.054823 9.713966 1.934194 39 H 5.275000 3.556064 4.966203 11.523846 2.708455 40 H 7.583897 6.074445 5.800361 15.062726 4.730981 41 H 7.579301 5.315202 5.866250 13.989902 4.713850 42 H 6.400716 3.228130 2.152204 12.865422 4.014441 43 H 3.358707 7.332333 8.683283 7.747248 5.836495 44 H 7.092537 2.103195 2.149897 11.865752 4.960895 45 H 4.107477 8.278632 9.903460 5.634070 7.128748 46 H 2.448430 5.767346 7.925293 5.654348 4.831249 47 H 5.844943 9.674007 11.445155 3.492674 8.914877 48 H 4.844079 7.654427 9.803666 3.495210 7.231087 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073242 0.000000 15 C 1.505682 2.907378 3.874775 2.487379 0.000000 16 C 3.159623 3.104287 1.395762 3.823884 4.489794 17 C 3.571333 3.640442 1.397044 3.631522 4.920515 18 C 3.675442 4.447992 5.911976 4.279514 2.220754 19 C 4.439678 4.407254 2.451788 4.843019 5.827839 20 C 4.745805 4.806712 2.442544 4.686076 6.173132 21 C 4.908201 2.534498 3.629863 6.126936 5.435972 22 C 3.914558 4.584127 6.196348 4.756270 2.439079 23 C 5.073100 5.090639 2.798316 5.182649 6.530479 24 C 4.940820 5.567777 7.048574 5.332407 3.584191 25 C 5.644076 3.478099 4.237798 6.573176 6.146399 26 C 6.171471 6.703881 8.343160 6.608391 4.731174 27 C 5.220687 5.820255 7.063443 5.376900 4.121369 28 C 7.362928 7.831498 9.447008 7.683541 5.978546 29 C 6.583093 7.086989 8.333345 6.649046 5.506990 30 C 7.545431 8.004330 9.448423 7.706598 6.308485 31 C 8.919911 9.326109 10.747617 9.012762 7.719116 32 H 1.094335 2.818088 2.631802 2.150944 2.107862 33 H 2.796057 1.093026 3.466485 4.146360 2.575299 34 H 2.766663 1.089895 2.829638 4.236561 3.126346 35 H 2.166094 4.185096 3.545815 1.090911 2.745139 36 H 2.172297 4.240449 2.699908 1.093000 3.442557 37 H 2.164513 4.703021 4.013846 1.093143 2.718948 38 H 3.222070 2.408773 2.736469 3.782926 3.749731 39 H 3.760722 3.872404 2.130288 3.644013 4.947962 40 H 5.149922 5.091997 3.427693 5.618925 6.467346 41 H 5.629707 5.714101 3.427708 5.393020 7.031341 42 H 5.100555 2.874674 3.937463 6.405994 5.621956 43 H 4.948866 5.462830 7.198154 5.796433 3.499115 44 H 6.491056 4.461079 5.036184 7.287883 6.982678 45 H 6.358794 6.879205 8.610633 6.916162 4.862344 46 H 4.567007 5.222807 6.218414 4.615499 3.712667 47 H 8.302760 8.733015 10.430692 8.659020 6.875661 48 H 7.045929 7.519802 8.582988 6.977629 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644550 6.823783 0.000000 19 C 1.385258 2.783524 8.003740 0.000000 20 C 2.758916 1.391670 8.158322 2.425333 0.000000 21 C 3.771527 4.309826 6.820094 4.534093 4.997527 22 C 6.660723 7.300255 1.373678 8.012947 8.565512 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919257 7.804681 1.470267 9.270613 9.173228 25 C 4.905291 4.346979 7.245209 5.578932 5.080769 26 C 9.131376 9.162625 2.511249 10.497074 10.527946 27 C 8.120338 7.586627 2.481812 9.422055 8.958020 28 C 10.327267 10.157319 3.780532 11.685508 11.535631 29 C 9.441355 8.755243 3.761825 10.726043 10.116297 30 C 10.472372 9.980839 4.273642 11.795687 11.354927 31 C 11.817850 11.198612 5.702537 13.126747 12.563005 32 H 2.737939 3.852560 4.308252 3.967828 4.819394 33 H 4.139408 4.492943 3.621712 5.471772 5.749702 34 H 2.893095 4.124675 4.785661 4.170444 5.119588 35 H 4.558631 3.845893 4.093754 5.577843 4.996490 36 H 3.360795 3.004092 5.346313 4.142292 3.846120 37 H 4.537170 4.632410 4.297331 5.498514 5.576797 38 H 4.024719 2.906760 4.932448 5.080705 4.227206 39 H 3.352034 1.084124 6.616874 3.867580 2.148956 40 H 2.153098 3.866886 8.654029 1.083416 3.411467 41 H 3.842972 2.165868 8.927854 3.401138 1.084138 42 H 3.702245 4.801552 7.094441 4.392779 5.368577 43 H 7.579199 8.339875 2.219944 8.920478 9.591679 44 H 5.792391 4.898221 7.949059 6.362536 5.538807 45 H 9.254321 9.553971 2.745193 10.622573 10.893545 46 H 7.358423 6.627608 2.668643 8.615064 7.987264 47 H 11.258224 11.187087 4.656342 12.625308 12.564211 48 H 9.781316 8.837861 4.629391 11.011263 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876142 0.000000 23 C 5.073508 8.852815 0.000000 24 C 7.808075 2.539194 9.807582 0.000000 25 C 2.089958 7.664429 5.631880 7.932337 0.000000 26 C 8.857128 3.028822 11.109151 1.403415 9.055325 27 C 7.962349 3.776223 9.767661 1.402980 7.730442 28 C 9.890842 4.412160 12.213934 2.425587 9.875066 29 C 9.095290 4.958603 11.002273 2.426154 8.670892 30 C 10.003845 5.219999 12.171357 2.803583 9.704623 31 C 11.227786 6.625272 13.442009 4.232497 10.778123 32 H 4.949310 4.213002 4.839772 5.688343 6.038050 33 H 3.201256 3.825253 6.132859 4.645100 3.870571 34 H 2.647804 4.607910 5.110943 6.047278 4.137262 35 H 6.405295 4.866570 5.734272 4.896544 6.523019 36 H 6.152424 5.780690 4.321918 6.396349 6.579983 37 H 7.008536 4.632715 5.936059 5.357745 7.591881 38 H 3.678720 5.670367 5.129837 5.621473 3.142203 39 H 4.691776 7.284371 3.373665 7.428682 4.286326 40 H 5.045801 8.512347 2.162480 9.984724 6.327351 41 H 5.781826 9.438566 2.145062 9.846766 5.547287 42 H 1.081159 6.943701 5.168438 8.198013 3.149534 43 H 7.613169 1.080622 9.823969 2.948923 8.471189 44 H 3.135537 8.483186 6.223119 8.494858 1.081424 45 H 9.016666 2.732670 11.352782 2.165018 9.442262 46 H 7.353379 4.039890 8.862675 2.146716 7.014157 47 H 10.746704 5.072576 13.204204 3.408812 10.791567 48 H 9.416372 5.900277 11.155533 3.409577 8.764143 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403051 1.401925 0.000000 31 C 3.718493 3.719258 2.452952 2.453375 1.428915 32 H 6.809072 6.140961 8.076899 7.520170 8.393510 33 H 5.727367 4.951843 6.828017 6.189694 7.032512 34 H 7.076115 6.504569 8.294717 7.811435 8.625184 35 H 6.233207 4.686398 7.173802 5.873076 7.024579 36 H 7.689875 6.364676 8.749167 7.605056 8.717495 37 H 6.515924 5.551555 7.613992 6.803133 7.744506 38 H 6.946680 5.273935 7.800541 6.349394 7.545235 39 H 8.816269 7.031299 9.703121 8.107493 9.392800 40 H 11.152221 10.244773 12.389597 11.576179 12.589736 41 H 11.226810 9.501244 12.161805 10.581826 11.873450 42 H 9.178287 8.513940 10.292488 9.702846 10.536615 43 H 2.922020 4.322264 4.257990 5.323011 5.301395 44 H 9.616612 8.142388 10.324035 8.960543 10.027206 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159098 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793914 0.000000 33 H 8.349613 3.256742 0.000000 34 H 9.986093 2.608687 1.779508 0.000000 35 H 8.266563 3.059483 4.256114 4.744459 0.000000 36 H 9.996894 2.498632 4.714390 4.530192 1.776284 37 H 9.054007 2.475977 4.852745 4.878191 1.774341 38 H 8.712062 4.034417 2.594929 3.459951 3.484901 39 H 10.541853 4.311118 4.529480 4.582906 3.539227 40 H 13.947543 4.494096 6.149525 4.651345 6.448812 41 H 13.018708 5.798447 6.603172 6.119729 5.557014 42 H 11.806807 4.913050 3.585206 2.548466 6.840986 43 H 6.636064 5.145944 4.666808 5.390127 5.922860 44 H 11.003165 6.969288 4.764966 5.189422 7.118214 45 H 4.581693 6.841633 5.921490 7.089570 6.700853 46 H 4.598289 5.573130 4.474426 6.004484 3.824890 47 H 2.675034 8.954894 7.711510 9.130755 8.194646 48 H 2.675931 8.049128 6.686639 8.339499 6.087587 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985407 4.818033 0.000000 39 H 3.156948 4.701305 2.419881 0.000000 40 H 4.946925 6.144630 6.058698 4.950903 0.000000 41 H 4.514752 6.282557 4.776334 2.500048 4.299845 42 H 6.419350 7.185836 4.509523 5.359242 4.685692 43 H 6.815911 5.592995 6.665661 8.345503 9.351636 44 H 7.263759 8.337791 3.666705 4.672409 7.145983 45 H 8.002536 6.731874 7.467771 9.319646 11.188648 46 H 5.531309 4.935275 4.372094 6.015894 9.490379 47 H 9.736076 8.529761 8.827683 10.759588 13.291336 48 H 7.849257 7.213560 6.441362 8.084045 11.919405 41 42 43 44 45 41 H 0.000000 42 H 6.242393 0.000000 43 H 10.483945 7.607988 0.000000 44 H 5.816725 4.166479 9.292065 0.000000 45 H 11.664026 9.214957 2.259814 10.086304 0.000000 46 H 8.483736 7.969283 4.792890 7.401278 4.297257 47 H 13.212214 11.100747 4.707230 11.247466 2.453507 48 H 10.526879 10.113457 6.344821 8.934596 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740151 0.0625195 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3880590603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000002644 -0.000002043 2 9 0.000000376 -0.000001829 -0.000000529 3 9 -0.000000176 0.000001223 0.000000333 4 8 -0.000000346 0.000001272 0.000000503 5 7 0.000000098 -0.000000976 0.000002631 6 7 0.000000415 -0.000000138 -0.000001440 7 7 -0.000000163 0.000000191 0.000003148 8 7 0.000000069 -0.000000699 0.000004499 9 7 -0.000000255 0.000001936 -0.000000570 10 6 0.000000008 0.000000012 0.000000156 11 6 -0.000000027 -0.000000216 -0.000001314 12 6 0.000000049 -0.000000898 0.000001262 13 6 -0.000000070 0.000000399 0.000000017 14 6 -0.000000026 0.000000814 -0.000002328 15 6 0.000000031 -0.000001092 -0.000000928 16 6 -0.000000091 -0.000000722 0.000000096 17 6 -0.000000192 0.000001638 0.000000618 18 6 -0.000000037 -0.000001005 -0.000001452 19 6 0.000000447 -0.000000322 0.000000225 20 6 -0.000000448 0.000001957 0.000000520 21 6 0.000000304 -0.000001517 0.000003383 22 6 0.000000623 -0.000002347 -0.000001645 23 6 -0.000000347 0.000001000 -0.000000061 24 6 0.000000208 -0.000000416 -0.000001175 25 6 -0.000000342 0.000000398 0.000004417 26 6 0.000000162 -0.000001215 -0.000001392 27 6 -0.000000202 0.000000924 -0.000000791 28 6 0.000000201 -0.000000669 -0.000000938 29 6 -0.000000512 0.000001559 -0.000000811 30 6 -0.000000213 0.000000782 -0.000000892 31 6 -0.000000011 0.000001493 -0.000000754 32 1 0.000000244 -0.000001044 -0.000001708 33 1 0.000000152 -0.000001189 0.000001183 34 1 0.000000389 -0.000002067 0.000000831 35 1 -0.000000251 0.000001707 -0.000002018 36 1 -0.000000181 0.000001322 -0.000002299 37 1 -0.000000035 0.000000603 -0.000003327 38 1 -0.000000218 0.000001287 0.000001509 39 1 -0.000000466 0.000002423 0.000000664 40 1 0.000000119 -0.000001144 -0.000000336 41 1 -0.000000573 0.000002983 0.000000712 42 1 0.000000394 -0.000002450 0.000003026 43 1 0.000000616 -0.000003176 -0.000001852 44 1 -0.000000295 0.000001016 0.000005094 45 1 0.000000440 -0.000002169 -0.000001849 46 1 -0.000000232 0.000001510 -0.000000565 47 1 0.000000283 -0.000001115 -0.000001502 48 1 -0.000000435 0.000002610 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005094 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000074 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= 1.36D-11 DEPred=-1.71D-11 R=-7.97D-01 Trust test=-7.97D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00243 0.00259 0.00341 0.00494 Eigenvalues --- 0.00558 0.00974 0.01274 0.01492 0.01496 Eigenvalues --- 0.01800 0.01920 0.01963 0.02053 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02163 0.02176 Eigenvalues --- 0.02181 0.02190 0.02202 0.02214 0.02231 Eigenvalues --- 0.02240 0.02260 0.02268 0.02292 0.02466 Eigenvalues --- 0.02506 0.02698 0.02909 0.03878 0.04049 Eigenvalues --- 0.04794 0.04959 0.05422 0.05594 0.05684 Eigenvalues --- 0.05722 0.05885 0.06130 0.06638 0.06968 Eigenvalues --- 0.07435 0.08146 0.08506 0.09304 0.12166 Eigenvalues --- 0.14028 0.14754 0.15763 0.15968 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16047 0.16089 0.16125 0.16884 0.17363 Eigenvalues --- 0.17739 0.18830 0.20059 0.21876 0.22082 Eigenvalues --- 0.22609 0.22706 0.23429 0.23705 0.24118 Eigenvalues --- 0.24148 0.24638 0.24777 0.24953 0.25013 Eigenvalues --- 0.25200 0.25771 0.25826 0.26224 0.26891 Eigenvalues --- 0.27575 0.28397 0.29024 0.29572 0.30691 Eigenvalues --- 0.32024 0.32781 0.33428 0.34438 0.34486 Eigenvalues --- 0.34497 0.34540 0.34818 0.34942 0.35326 Eigenvalues --- 0.35396 0.35423 0.35456 0.35478 0.35531 Eigenvalues --- 0.35564 0.35639 0.35684 0.35969 0.36025 Eigenvalues --- 0.36229 0.41308 0.41820 0.42186 0.42368 Eigenvalues --- 0.42917 0.44070 0.44928 0.45566 0.46314 Eigenvalues --- 0.46626 0.46819 0.47301 0.47467 0.47566 Eigenvalues --- 0.47799 0.48755 0.49161 0.50051 0.51880 Eigenvalues --- 0.53099 0.54088 0.55886 0.56767 0.61222 Eigenvalues --- 0.64428 0.66222 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.90931284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.01981597D-04 Quartic linear search produced a step of -0.62335. Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 -0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 -0.00000 0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 -0.00000 0.00000 -0.00000 2.10876 A38 2.19251 0.00000 0.00000 -0.00000 0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 -0.00000 -0.00000 0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 -0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 -0.00000 0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 -0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 -0.00000 -0.00000 2.06920 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 -0.00000 0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 -0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 -0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 -0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 -0.00000 0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A80 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A81 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A84 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00421 D4 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 -0.00000 0.00000 -0.00000 -2.79910 D6 -0.71981 0.00000 -0.00000 0.00000 -0.00000 -0.71982 D7 1.40335 0.00000 -0.00000 0.00000 -0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11228 D9 -0.00061 0.00000 -0.00000 0.00000 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-3.14159 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D30 -0.91720 0.00000 0.00001 -0.00000 0.00001 -0.91719 D31 1.25161 0.00000 0.00001 -0.00000 0.00001 1.25162 D32 -2.98318 0.00000 0.00001 -0.00000 0.00001 -2.98317 D33 -2.98742 0.00000 0.00001 -0.00000 0.00001 -2.98741 D34 -0.81861 0.00000 0.00001 -0.00000 0.00001 -0.81860 D35 1.22979 0.00000 0.00001 -0.00000 0.00001 1.22980 D36 1.17900 0.00000 0.00001 -0.00000 0.00001 1.17901 D37 -2.93538 0.00000 0.00001 -0.00000 0.00001 -2.93537 D38 -0.88698 0.00000 0.00001 -0.00000 0.00001 -0.88697 D39 1.15990 -0.00000 -0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 -0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 -0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 -0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 0.00000 -0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 0.00000 0.00000 -0.00000 0.00000 -0.97396 D45 -0.96682 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 3.13800 D101 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00000 0.00000 0.01134 D103 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 -0.00000 0.00000 0.00000 0.00000 -3.13083 D105 3.13781 -0.00000 -0.00000 -0.00000 -0.00000 3.13781 D106 -0.00182 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00209 0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00551 0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 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 0.000039 0.000004 NO Predicted change in Energy=-3.232660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718943 2.571745 2 9 0 -3.568847 -1.114877 1.743978 3 9 0 -7.012111 -1.112382 -1.424093 4 8 0 -0.871093 0.270620 -1.266934 5 7 0 -2.118255 2.042418 0.710888 6 7 0 1.546820 -1.022797 0.238439 7 7 0 -1.809865 2.736464 -0.406727 8 7 0 -3.471575 3.764272 0.718455 9 7 0 8.643710 0.965845 -1.664673 10 6 0 -1.558203 -0.216464 -0.142138 11 6 0 -0.888702 -1.568570 0.262972 12 6 0 -1.428090 0.804232 1.013348 13 6 0 -3.036804 -0.461678 -0.473977 14 6 0 -0.805897 -2.525818 -0.929190 15 6 0 0.475539 -1.388862 0.874225 16 6 0 -3.968699 -0.894944 0.470484 17 6 0 -3.518003 -0.261953 -1.770237 18 6 0 2.648909 -0.973429 1.062966 19 6 0 -5.305005 -1.120577 0.183579 20 6 0 -4.850690 -0.475123 -2.109721 21 6 0 -3.110360 2.667024 1.364993 22 6 0 2.401550 -1.319432 2.369139 23 6 0 -5.723644 -0.901304 -1.120657 24 6 0 3.943674 -0.566210 0.497771 25 6 0 -2.651666 3.756998 -0.358225 26 6 0 5.123774 -0.594171 1.256821 27 6 0 4.009818 -0.135934 -0.835960 28 6 0 6.332518 -0.201123 0.706600 29 6 0 5.213784 0.258827 -1.397580 30 6 0 6.385042 0.229450 -0.627717 31 6 0 7.630014 0.635282 -1.199679 32 1 0 -1.532177 -2.011893 1.029114 33 1 0 -0.368565 1.026918 1.163431 34 1 0 -1.846978 0.412236 1.940032 35 1 0 -0.149324 -2.116077 -1.698027 36 1 0 -1.796406 -2.689592 -1.361299 37 1 0 -0.407158 -3.491246 -0.606826 38 1 0 -1.060916 1.227220 -1.329398 39 1 0 -2.812349 0.062974 -2.526411 40 1 0 -5.990989 -1.455123 0.952536 41 1 0 -5.211073 -0.316731 -3.119866 42 1 0 -3.525316 2.297364 2.292392 43 1 0 3.084630 -1.357218 3.205629 44 1 0 -2.664895 4.518221 -1.126237 45 1 0 5.105346 -0.931669 2.287816 46 1 0 3.098893 -0.115122 -1.423492 47 1 0 7.238920 -0.227642 1.301963 48 1 0 5.253824 0.591354 -2.429474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437280 0.000000 3 F 8.749943 4.678969 0.000000 4 O 4.617018 4.273531 6.296785 0.000000 5 N 5.082208 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333402 8.719366 3.128159 4.801201 7 N 5.938612 4.748935 6.550727 2.775182 1.351247 8 N 7.163047 4.986708 6.395910 4.786427 2.190048 9 N 9.353604 12.848924 15.794988 9.548456 11.073491 10 C 3.865671 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678654 2.966419 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419783 2.918585 14 C 3.914550 4.095177 6.384343 2.817515 5.028015 15 C 1.750722 4.145913 7.837322 3.025205 4.304432 16 C 5.229350 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256539 9.976978 4.400740 5.652004 19 C 6.534993 2.334336 2.344971 4.868161 4.520838 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965203 3.828396 6.106273 4.205248 1.342482 22 C 1.712683 6.006522 10.151281 5.143878 5.872008 23 C 7.496054 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634922 11.136476 5.195811 6.602829 25 C 7.080373 5.384760 6.622720 4.018834 2.089812 26 C 4.705028 8.721818 12.439275 6.561679 7.726360 27 C 4.975406 8.065394 11.080717 4.916739 6.685151 28 C 6.079799 9.997406 13.544348 7.483942 8.743516 29 C 6.293331 9.428206 12.302579 6.086291 7.834899 30 C 6.767833 10.320467 13.487714 7.284352 8.796862 31 C 8.192769 11.710793 14.747764 8.509191 10.032899 32 H 2.768926 2.337454 6.070999 3.304351 4.108795 33 H 3.281906 3.894371 7.443695 2.594455 2.073030 34 H 3.417224 2.309837 6.349835 3.355151 2.059583 35 H 4.381179 4.954083 6.941203 2.530437 5.193520 36 H 4.784085 3.906919 5.449322 3.102896 5.175855 37 H 3.818361 4.601053 7.067696 3.847417 5.940174 38 H 5.212746 4.606601 6.395266 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323332 3.857470 40 H 6.936278 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459467 42 H 5.871468 3.456305 6.131588 4.880716 2.132128 43 H 2.447494 6.816445 11.110287 6.188815 6.697110 44 H 8.014266 6.386474 7.119740 4.612986 3.131045 45 H 4.436513 8.693155 12.674529 7.056881 7.969461 46 H 4.904955 7.449237 10.160065 3.991753 6.035660 47 H 6.779533 10.853128 14.536370 8.521726 9.646724 48 H 7.116723 9.907999 12.424438 6.242513 8.143403 6 7 8 9 10 6 N 0.000000 7 N 5.080907 0.000000 8 N 6.952031 2.254707 0.000000 9 N 7.611989 10.676832 12.660593 0.000000 10 C 3.230507 2.975421 4.499764 10.382437 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576116 2.428145 3.608965 10.423007 1.547222 13 C 4.672473 3.426079 4.412434 11.827510 1.535093 14 C 3.026170 5.382614 7.027504 10.100877 2.553142 15 C 1.298411 4.886945 6.492978 8.871847 2.558049 16 C 5.521879 4.314764 4.692218 12.926496 2.578010 17 C 5.501462 3.710445 4.733522 12.223988 2.548253 18 C 1.377274 5.983642 7.747569 6.865744 4.441290 19 C 6.852743 5.238438 5.244932 14.224481 3.868080 20 C 6.836807 4.739314 5.279489 13.578412 3.844316 21 C 6.047580 2.198887 1.323798 12.256878 3.604877 22 C 2.314830 6.472383 7.941184 7.775519 4.816917 23 C 7.397401 5.390799 5.497430 14.498381 4.333290 24 C 2.453697 6.695445 8.589976 5.395712 5.549995 25 C 6.389815 1.323809 1.353345 11.708239 4.126834 26 C 3.743718 7.869935 9.652248 4.833087 6.837292 27 C 2.829703 6.504124 8.578990 4.834629 5.611660 28 C 4.878240 8.727389 10.575667 3.510892 7.936249 29 C 4.214943 7.513463 9.602147 3.512208 6.903756 30 C 5.072153 8.572657 10.557464 2.592130 7.970555 31 C 6.467045 9.703353 11.692524 1.163215 9.288014 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953919 2.732268 4.161704 9.445793 2.160034 34 H 4.058646 3.303134 3.920167 11.106526 2.194103 35 H 2.796796 5.288857 7.173231 9.317553 2.830947 36 H 4.063807 5.509399 6.984549 11.065726 2.767572 37 H 3.259715 6.386861 7.986837 10.144107 3.502147 38 H 3.784306 1.920954 4.054826 9.713933 1.934194 39 H 5.275002 3.556063 4.966220 11.523847 2.708455 40 H 7.583891 6.074439 5.800373 15.062712 4.730981 41 H 7.579304 5.315199 5.866272 13.989911 4.713850 42 H 6.400683 3.228130 2.152204 12.865321 4.014449 43 H 3.358708 7.332355 8.683290 7.747247 5.836502 44 H 7.092515 2.103195 2.149898 11.865658 4.960894 45 H 4.107476 8.278641 9.903450 5.634070 7.128749 46 H 2.448432 5.767257 7.925193 5.654349 4.831219 47 H 5.844943 9.673989 11.445111 3.492674 8.914871 48 H 4.844081 7.654325 9.803543 3.495210 7.231057 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907374 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823893 4.489790 17 C 3.571331 3.640444 1.397044 3.631524 4.920516 18 C 3.675442 4.447973 5.911973 4.279519 2.220753 19 C 4.439678 4.407253 2.451788 4.843030 5.827835 20 C 4.745803 4.806714 2.442544 4.686081 6.173133 21 C 4.908205 2.534498 3.629875 6.126944 5.435968 22 C 3.914558 4.584131 6.196349 4.756265 2.439079 23 C 5.073099 5.090640 2.798316 5.182658 6.530477 24 C 4.940820 5.567744 7.048567 5.332420 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171471 6.703859 8.343156 6.608396 4.731173 27 C 5.220689 5.820197 7.063429 5.376928 4.121370 28 C 7.362929 7.831466 9.447002 7.683552 5.978546 29 C 6.583096 7.086927 8.333330 6.649075 5.506991 30 C 7.545432 8.004280 9.448411 7.706619 6.308485 31 C 8.919912 9.326054 10.747604 9.012786 7.719116 32 H 1.094335 2.818092 2.631796 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146355 2.575295 34 H 2.766662 1.089895 2.829638 4.236562 3.126338 35 H 2.166094 4.185093 3.545826 1.090911 2.745137 36 H 2.172297 4.240449 2.699913 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736468 3.782922 3.749738 39 H 3.760720 3.872406 2.130288 3.644010 4.947966 40 H 5.149923 5.091997 3.427693 5.618938 6.467342 41 H 5.629706 5.714103 3.427708 5.393024 7.031343 42 H 5.100561 2.874674 3.937480 6.406007 5.621948 43 H 4.948865 5.462839 7.198156 5.796426 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879201 8.610633 6.916157 4.862342 46 H 4.567010 5.222736 6.218397 4.615536 3.712668 47 H 8.302760 8.732991 10.430688 8.659026 6.875661 48 H 7.045932 7.519728 8.582969 6.977666 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644542 6.823785 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771539 4.309843 6.820066 4.534107 4.997547 22 C 6.660717 7.300260 1.373678 8.012940 8.565514 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919246 7.804681 1.470268 9.270604 9.173230 25 C 4.905293 4.346986 7.245193 5.578933 5.080776 26 C 9.131367 9.162628 2.511249 10.497066 10.527949 27 C 8.120322 7.586623 2.481812 9.422044 8.958020 28 C 10.327255 10.157321 3.780532 11.685499 11.535635 29 C 9.441337 8.755238 3.761825 10.726032 10.116297 30 C 10.472357 9.980837 4.273642 11.795676 11.354929 31 C 11.817834 11.198610 5.702537 13.126735 12.563007 32 H 2.737934 3.852552 4.308252 3.967821 4.819386 33 H 4.139407 4.492945 3.621689 5.471772 5.749704 34 H 2.893094 4.124676 4.785636 4.170444 5.119589 35 H 4.558644 3.845905 4.093756 5.577859 4.996505 36 H 3.360811 3.004090 5.346317 4.142309 3.846123 37 H 4.537175 4.632409 4.297343 5.498520 5.576797 38 H 4.024718 2.906760 4.932450 5.080703 4.227205 39 H 3.352034 1.084124 6.616880 3.867580 2.148956 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165868 8.927858 3.401138 1.084138 42 H 3.702265 4.801573 7.094408 4.392802 5.368603 43 H 7.579193 8.339881 2.219944 8.920469 9.591681 44 H 5.792390 4.898224 7.949047 6.362535 5.538811 45 H 9.254314 9.553976 2.745192 10.622566 10.893549 46 H 7.358405 6.627601 2.668642 8.615052 7.987263 47 H 11.258214 11.187090 4.656342 12.625299 12.564215 48 H 9.781297 8.837854 4.629392 11.011250 10.165668 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073526 8.852812 0.000000 24 C 7.808026 2.539193 9.807580 0.000000 25 C 2.089958 7.664440 5.631884 7.932299 0.000000 26 C 8.857091 3.028821 11.109149 1.403415 9.055303 27 C 7.962268 3.776222 9.767657 1.402980 7.730364 28 C 9.890788 4.412160 12.213932 2.425587 9.875026 29 C 9.095197 4.958602 11.002269 2.426154 8.670800 30 C 10.003765 5.219998 12.171354 2.803583 9.704551 31 C 11.227697 6.625271 13.442006 4.232497 10.778039 32 H 4.949317 4.213001 4.839764 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645058 3.870572 34 H 2.647805 4.607906 5.110943 6.047241 4.137262 35 H 6.405301 4.866563 5.734289 4.896554 6.523020 36 H 6.152437 5.780687 4.321930 6.396359 6.579981 37 H 7.008542 4.632708 5.936063 5.357770 7.591881 38 H 3.678722 5.670386 5.129836 5.621464 3.142203 39 H 4.691792 7.284380 3.373665 7.428687 4.286334 40 H 5.045814 8.512338 2.162479 9.984713 6.327352 41 H 5.781846 9.438570 2.145062 9.846772 5.547296 42 H 1.081159 6.943691 5.168464 8.197958 3.149533 43 H 7.613171 1.080622 9.823966 2.948922 8.471208 44 H 3.135537 8.483202 6.223120 8.494824 1.081424 45 H 9.016652 2.732670 11.352780 2.165018 9.442265 46 H 7.353286 4.039889 8.862671 2.146716 7.014060 47 H 10.746659 5.072575 13.204203 3.408813 10.791537 48 H 9.416260 5.900276 11.155529 3.409577 8.764026 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453375 1.428915 32 H 6.809072 6.140964 8.076900 7.520173 8.393513 33 H 5.727341 4.951770 6.827978 6.189618 7.032451 34 H 7.076087 6.504513 8.294680 7.811373 8.625131 35 H 6.233208 4.686426 7.173810 5.873105 7.024599 36 H 7.689879 6.364699 8.749176 7.605081 8.717513 37 H 6.515936 5.551603 7.614014 6.803185 7.744545 38 H 6.946681 5.273900 7.800533 6.349354 7.545209 39 H 8.816276 7.031298 9.703128 8.107493 9.392803 40 H 11.152210 10.244761 12.389585 11.576166 12.589723 41 H 11.226817 9.501250 12.161812 10.581833 11.873457 42 H 9.178242 8.513858 10.292427 9.702752 10.536531 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616594 8.142311 10.323998 8.960450 10.027135 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349548 3.256747 0.000000 34 H 9.986036 2.608692 1.779508 0.000000 35 H 8.266585 3.059483 4.256104 4.744457 0.000000 36 H 9.996915 2.498633 4.714386 4.530197 1.776285 37 H 9.054051 2.475976 4.852742 4.878191 1.774342 38 H 8.712031 4.034416 2.594930 3.459951 3.484899 39 H 10.541855 4.311110 4.529481 4.582907 3.539235 40 H 13.947529 4.494092 6.149525 4.651345 6.448829 41 H 13.018716 5.798438 6.603174 6.119730 5.557029 42 H 11.806713 4.913061 3.585200 2.548467 6.840996 43 H 6.636062 5.145943 4.666823 5.390126 5.922852 44 H 11.003080 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921487 7.089558 6.700845 46 H 4.598289 5.573134 4.474337 6.004418 3.824931 47 H 2.675034 8.954895 7.711481 9.130724 8.194649 48 H 2.675931 8.049132 6.686549 8.339428 6.087627 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818032 0.000000 39 H 3.156936 4.701301 2.419882 0.000000 40 H 4.946946 6.144638 6.058697 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500048 4.299844 42 H 6.419370 7.185846 4.509527 5.359261 4.685715 43 H 6.815906 5.592985 6.665684 8.345513 9.351625 44 H 7.263753 8.337789 3.666703 4.672415 7.145981 45 H 8.002532 6.731871 7.467785 9.319656 11.188638 46 H 5.531339 4.935336 4.372041 6.015889 9.490367 47 H 9.736082 8.529777 8.827682 10.759596 13.291325 48 H 7.849290 7.213624 6.441307 8.084041 11.919391 41 42 43 44 45 41 H 0.000000 42 H 6.242420 0.000000 43 H 10.483949 7.607980 0.000000 44 H 5.816730 4.166479 9.292087 0.000000 45 H 11.664033 9.214933 2.259815 10.086313 0.000000 46 H 8.483741 7.969192 4.792888 7.401181 4.297256 47 H 13.212223 11.100693 4.707230 11.247441 2.453508 48 H 10.526885 10.113346 6.344819 8.934474 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886988697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2094. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2167 1037. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3496 3066. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000508 -0.000002594 -0.000001822 2 9 0.000000336 -0.000001859 -0.000000488 3 9 -0.000000234 0.000001221 0.000000265 4 8 -0.000000245 0.000001210 0.000000494 5 7 0.000000084 -0.000000901 0.000002582 6 7 0.000000225 -0.000000192 -0.000001221 7 7 -0.000000099 0.000000351 0.000003132 8 7 0.000000117 -0.000000882 0.000004434 9 7 -0.000000323 0.000001892 -0.000000544 10 6 0.000000018 0.000000064 0.000000154 11 6 0.000000098 -0.000000294 -0.000001320 12 6 0.000000165 -0.000001074 0.000001172 13 6 -0.000000093 0.000000365 0.000000235 14 6 -0.000000093 0.000000881 -0.000002316 15 6 0.000000085 -0.000000943 -0.000001304 16 6 0.000000064 -0.000000646 0.000000058 17 6 -0.000000299 0.000001678 0.000000460 18 6 0.000000310 -0.000000997 -0.000001370 19 6 0.000000168 -0.000000339 -0.000000040 20 6 -0.000000430 0.000001968 0.000000481 21 6 0.000000136 -0.000001383 0.000003346 22 6 0.000000527 -0.000002312 -0.000001793 23 6 -0.000000196 0.000000943 0.000000251 24 6 0.000000107 -0.000000407 -0.000001221 25 6 -0.000000303 0.000000329 0.000004496 26 6 0.000000011 -0.000001181 -0.000001517 27 6 -0.000000189 0.000000873 -0.000000593 28 6 0.000000095 -0.000000680 -0.000000928 29 6 -0.000000608 0.000001527 -0.000000769 30 6 -0.000000238 0.000000768 -0.000000848 31 6 0.000000183 0.000001546 -0.000000861 32 1 0.000000245 -0.000001097 -0.000001661 33 1 0.000000200 -0.000001204 0.000001198 34 1 0.000000345 -0.000002034 0.000000831 35 1 -0.000000249 0.000001694 -0.000002021 36 1 -0.000000185 0.000001304 -0.000002300 37 1 -0.000000015 0.000000577 -0.000003355 38 1 -0.000000280 0.000001320 0.000001528 39 1 -0.000000441 0.000002462 0.000000652 40 1 0.000000210 -0.000001147 -0.000000292 41 1 -0.000000565 0.000002987 0.000000722 42 1 0.000000363 -0.000002452 0.000003070 43 1 0.000000604 -0.000003174 -0.000001871 44 1 -0.000000315 0.000001013 0.000005147 45 1 0.000000486 -0.000002181 -0.000001832 46 1 -0.000000213 0.000001517 -0.000000603 47 1 0.000000339 -0.000001128 -0.000001479 48 1 -0.000000414 0.000002609 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000051 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 57 DE= 7.09D-11 DEPred=-3.23D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00211 0.00261 0.00341 0.00514 Eigenvalues --- 0.00569 0.00976 0.01292 0.01496 0.01497 Eigenvalues --- 0.01797 0.01908 0.01969 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02159 0.02162 0.02175 Eigenvalues --- 0.02179 0.02191 0.02203 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02467 Eigenvalues --- 0.02506 0.02689 0.02907 0.03888 0.04056 Eigenvalues --- 0.04864 0.04965 0.05423 0.05600 0.05685 Eigenvalues --- 0.05714 0.05869 0.06132 0.06642 0.06948 Eigenvalues --- 0.07429 0.08170 0.08522 0.09303 0.12380 Eigenvalues --- 0.14572 0.14884 0.15754 0.15971 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16052 0.16088 0.16136 0.16892 0.17415 Eigenvalues --- 0.17767 0.18813 0.20308 0.21917 0.22088 Eigenvalues --- 0.22692 0.22737 0.23419 0.23800 0.24106 Eigenvalues --- 0.24153 0.24635 0.24780 0.24951 0.25014 Eigenvalues --- 0.25215 0.25772 0.25833 0.26331 0.26884 Eigenvalues --- 0.27631 0.28393 0.29063 0.29570 0.30974 Eigenvalues --- 0.32107 0.32842 0.33172 0.34437 0.34484 Eigenvalues --- 0.34499 0.34541 0.34819 0.34959 0.35372 Eigenvalues --- 0.35401 0.35424 0.35474 0.35482 0.35540 Eigenvalues --- 0.35567 0.35642 0.35655 0.35978 0.36046 Eigenvalues --- 0.36192 0.41235 0.41763 0.42331 0.42483 Eigenvalues --- 0.42923 0.44341 0.44921 0.45583 0.46326 Eigenvalues --- 0.46627 0.46729 0.47348 0.47477 0.47567 Eigenvalues --- 0.47796 0.48746 0.49179 0.50121 0.52030 Eigenvalues --- 0.53113 0.54112 0.55987 0.56759 0.61096 Eigenvalues --- 0.64462 0.66064 1.26647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.70197851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.86327368D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59587 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 -0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 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2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.600796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748486 -1.718936 2.571752 2 9 0 -3.568846 -1.114866 1.743984 3 9 0 -7.012112 -1.112391 -1.424086 4 8 0 -0.871093 0.270611 -1.266938 5 7 0 -2.118253 2.042422 0.710874 6 7 0 1.546819 -1.022796 0.238443 7 7 0 -1.809860 2.736462 -0.406745 8 7 0 -3.471574 3.764274 0.718428 9 7 0 8.643707 0.965858 -1.664668 10 6 0 -1.558202 -0.216466 -0.142138 11 6 0 -0.888702 -1.568570 0.262980 12 6 0 -1.428088 0.804237 1.013341 13 6 0 -3.036804 -0.461681 -0.473975 14 6 0 -0.805897 -2.525825 -0.929177 15 6 0 0.475539 -1.388860 0.874232 16 6 0 -3.968699 -0.894941 0.470489 17 6 0 -3.518003 -0.261965 -1.770236 18 6 0 2.648909 -0.973428 1.062970 19 6 0 -5.305005 -1.120576 0.183586 20 6 0 -4.850690 -0.475136 -2.109719 21 6 0 -3.110360 2.667030 1.364973 22 6 0 2.401551 -1.319426 2.369143 23 6 0 -5.723644 -0.901310 -1.120651 24 6 0 3.943673 -0.566210 0.497774 25 6 0 -2.651663 3.756995 -0.358250 26 6 0 5.123784 -0.594233 1.256803 27 6 0 4.009806 -0.135870 -0.835938 28 6 0 6.332527 -0.201182 0.706584 29 6 0 5.213771 0.258894 -1.397557 30 6 0 6.385039 0.229457 -0.627713 31 6 0 7.630012 0.635293 -1.199675 32 1 0 -1.532178 -2.011888 1.029124 33 1 0 -0.368563 1.026923 1.163422 34 1 0 -1.846975 0.412247 1.940028 35 1 0 -0.149324 -2.116088 -1.698017 36 1 0 -1.796407 -2.689602 -1.361285 37 1 0 -0.407158 -3.491251 -0.606808 38 1 0 -1.060915 1.227211 -1.329406 39 1 0 -2.812350 0.062958 -2.526413 40 1 0 -5.990989 -1.455117 0.952545 41 1 0 -5.211074 -0.316751 -3.119864 42 1 0 -3.525317 2.297375 2.292372 43 1 0 3.084632 -1.357205 3.205634 44 1 0 -2.664891 4.518214 -1.126266 45 1 0 5.105365 -0.931787 2.287780 46 1 0 3.098871 -0.115012 -1.423456 47 1 0 7.238939 -0.227749 1.301931 48 1 0 5.253801 0.591472 -2.429436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437281 0.000000 3 F 8.749943 4.678969 0.000000 4 O 4.617021 4.273531 6.296785 0.000000 5 N 5.082212 3.624914 6.201673 2.933677 0.000000 6 N 2.562475 5.333400 8.719365 3.128159 4.801198 7 N 5.938615 4.748936 6.550730 2.775182 1.351247 8 N 7.163052 4.986706 6.395907 4.786425 2.190048 9 N 9.353603 12.848921 15.794988 9.548455 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367922 2.392393 3.840790 12 C 3.678658 2.966419 6.387162 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095178 6.384343 2.817515 5.028014 15 C 1.750722 4.145912 7.837321 3.025206 4.304432 16 C 5.229351 1.352789 3.591526 3.737957 3.479948 17 C 6.259278 3.616596 3.612733 2.746466 3.664069 18 C 2.538467 6.256538 9.976977 4.400741 5.652004 19 C 6.534993 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828394 6.106270 4.205246 1.342482 22 C 1.712683 6.006522 10.151280 5.143881 5.872010 23 C 7.496054 3.590946 1.340439 4.994201 5.001889 24 C 3.979872 7.634920 11.136475 5.195811 6.602826 25 C 7.080378 5.384760 6.622721 4.018832 2.089812 26 C 4.705027 8.721824 12.439277 6.561690 7.726389 27 C 4.975405 8.065382 11.080711 4.916723 6.685109 28 C 6.079798 9.997410 13.544351 7.483951 8.743538 29 C 6.293329 9.428194 12.302574 6.086277 7.834859 30 C 6.767831 10.320464 13.487713 7.284350 8.796853 31 C 8.192768 11.710790 14.747764 8.509190 10.032890 32 H 2.768927 2.337454 6.070997 3.304351 4.108795 33 H 3.281910 3.894371 7.443695 2.594454 2.073030 34 H 3.417227 2.309837 6.349836 3.355151 2.059583 35 H 4.381178 4.954083 6.941203 2.530437 5.193519 36 H 4.784084 3.906921 5.449323 3.102896 5.175855 37 H 3.818358 4.601054 7.067696 3.847416 5.940174 38 H 5.212749 4.606601 6.395267 0.977250 2.438294 39 H 6.468847 4.493978 4.498285 2.323332 3.857470 40 H 6.936279 2.570782 2.609315 5.841025 5.223913 41 H 8.359245 5.195278 2.598547 4.755393 5.459468 42 H 5.871474 3.456300 6.131582 4.880714 2.132128 43 H 2.447495 6.816444 11.110286 6.188816 6.697111 44 H 8.014270 6.386475 7.119742 4.612984 3.131045 45 H 4.436512 8.693168 12.674534 7.056900 7.969517 46 H 4.904953 7.449217 10.160056 3.991719 6.035583 47 H 6.779533 10.853138 14.536375 8.521741 9.646764 48 H 7.116722 9.907983 12.424431 6.242490 8.143340 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952028 2.254707 0.000000 9 N 7.611990 10.676820 12.660582 0.000000 10 C 3.230506 2.975421 4.499762 10.382434 0.000000 11 C 2.496044 4.453129 5.942885 10.050173 1.562221 12 C 3.576114 2.428145 3.608965 10.422999 1.547223 13 C 4.672472 3.426081 4.412431 11.827509 1.535093 14 C 3.026171 5.382615 7.027502 10.100882 2.553142 15 C 1.298411 4.886945 6.492978 8.871848 2.558049 16 C 5.521877 4.314766 4.692216 12.926494 2.578010 17 C 5.501462 3.710448 4.733519 12.223988 2.548253 18 C 1.377274 5.983641 7.747570 6.865744 4.441290 19 C 6.852741 5.238441 5.244929 14.224480 3.868080 20 C 6.836807 4.739317 5.279486 13.578413 3.844315 21 C 6.047578 2.198887 1.323798 12.256868 3.604876 22 C 2.314830 6.472385 7.941188 7.775517 4.816918 23 C 7.397400 5.390803 5.497427 14.498381 4.333290 24 C 2.453697 6.695441 8.589975 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708226 4.126833 26 C 3.743715 7.869964 9.652285 4.833087 6.837301 27 C 2.829706 6.504076 8.578941 4.834630 5.611645 28 C 4.878238 8.727412 10.575698 3.510893 7.936257 29 C 4.214945 7.513417 9.602098 3.512209 6.903742 30 C 5.072153 8.572647 10.557455 2.592131 7.970553 31 C 6.467045 9.703341 11.692513 1.163215 9.288011 32 H 3.329220 4.968466 6.100970 10.939476 2.143845 33 H 2.953916 2.732267 4.161705 9.445784 2.160034 34 H 4.058643 3.303134 3.920167 11.106518 2.194103 35 H 2.796796 5.288857 7.173229 9.317559 2.830947 36 H 4.063808 5.509400 6.984548 11.065731 2.767573 37 H 3.259716 6.386862 7.986835 10.144114 3.502147 38 H 3.784304 1.920953 4.054824 9.713928 1.934193 39 H 5.275002 3.556065 4.966217 11.523848 2.708455 40 H 7.583890 6.074441 5.800371 15.062711 4.730981 41 H 7.579304 5.315202 5.866268 13.989912 4.713850 42 H 6.400682 3.228130 2.152204 12.865312 4.014446 43 H 3.358708 7.332355 8.683293 7.747243 5.836503 44 H 7.092512 2.103195 2.149898 11.865644 4.960893 45 H 4.107470 8.278698 9.903521 5.634072 7.128766 46 H 2.448437 5.767170 7.925104 5.654350 4.831190 47 H 5.844941 9.674031 11.445166 3.492675 8.914884 48 H 4.844084 7.654252 9.803463 3.495211 7.231036 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823894 4.489790 17 C 3.571331 3.640444 1.397044 3.631524 4.920516 18 C 3.675442 4.447972 5.911972 4.279518 2.220753 19 C 4.439677 4.407254 2.451788 4.843030 5.827834 20 C 4.745803 4.806715 2.442544 4.686081 6.173133 21 C 4.908203 2.534499 3.629872 6.126942 5.435967 22 C 3.914558 4.584133 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182658 6.530477 24 C 4.940820 5.567742 7.048566 5.332419 3.584191 25 C 5.644076 3.478100 4.237800 6.573176 6.146399 26 C 6.171467 6.703881 8.343163 6.608380 4.731171 27 C 5.220692 5.820165 7.063418 5.376948 4.121372 28 C 7.362927 7.831482 9.447007 7.683540 5.978545 29 C 6.583098 7.086897 8.333320 6.649093 5.506992 30 C 7.545432 8.004273 9.448409 7.706622 6.308485 31 C 8.919914 9.326047 10.747602 9.012791 7.719117 32 H 1.094335 2.818092 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766662 1.089895 2.829638 4.236562 3.126337 35 H 2.166094 4.185092 3.545826 1.090911 2.745137 36 H 2.172297 4.240450 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718948 38 H 3.222071 2.408773 2.736468 3.782922 3.749738 39 H 3.760719 3.872407 2.130288 3.644010 4.947966 40 H 5.149923 5.091998 3.427693 5.618939 6.467341 41 H 5.629705 5.714104 3.427708 5.393023 7.031343 42 H 5.100559 2.874674 3.937475 6.406004 5.621948 43 H 4.948866 5.462839 7.198157 5.796426 3.499115 44 H 6.491054 4.461079 5.036185 7.287880 6.982679 45 H 6.358785 6.879242 8.610645 6.916125 4.862337 46 H 4.567016 5.222677 6.218376 4.615577 3.712671 47 H 8.302757 8.733020 10.430698 8.659006 6.875659 48 H 7.045937 7.519682 8.582954 6.977697 6.137404 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644541 6.823785 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771536 4.309839 6.820067 4.534104 4.997543 22 C 6.660717 7.300261 1.373678 8.012940 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919244 7.804681 1.470267 9.270603 9.173229 25 C 4.905293 4.346986 7.245193 5.578934 5.080777 26 C 9.131372 9.162634 2.511248 10.497070 10.527953 27 C 8.120312 7.586614 2.481812 9.422036 8.958013 28 C 10.327260 10.157326 3.780531 11.685502 11.535639 29 C 9.441328 8.755230 3.761824 10.726024 10.116291 30 C 10.472354 9.980837 4.273641 11.795674 11.354929 31 C 11.817832 11.198609 5.702537 13.126734 12.563008 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139407 4.492945 3.621689 5.471772 5.749704 34 H 2.893094 4.124676 4.785635 4.170444 5.119590 35 H 4.558645 3.845905 4.093755 5.577860 4.996505 36 H 3.360812 3.004090 5.346316 4.142310 3.846123 37 H 4.537176 4.632409 4.297341 5.498520 5.576797 38 H 4.024718 2.906761 4.932450 5.080704 4.227206 39 H 3.352034 1.084124 6.616880 3.867580 2.148956 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165868 8.927858 3.401138 1.084138 42 H 3.702259 4.801568 7.094410 4.392796 5.368597 43 H 7.579193 8.339881 2.219944 8.920469 9.591681 44 H 5.792390 4.898224 7.949047 6.362536 5.538812 45 H 9.254325 9.553985 2.745190 10.622574 10.893556 46 H 7.358387 6.627585 2.668643 8.615038 7.987251 47 H 11.258223 11.187099 4.656341 12.625307 12.564223 48 H 9.781282 8.837842 4.629392 11.011238 10.165659 21 22 23 24 25 21 C 0.000000 22 C 6.876144 0.000000 23 C 5.073523 8.852812 0.000000 24 C 7.808025 2.539192 9.807579 0.000000 25 C 2.089958 7.664444 5.631885 7.932296 0.000000 26 C 8.857125 3.028821 11.109153 1.403415 9.055338 27 C 7.962224 3.776219 9.767651 1.402980 7.730314 28 C 9.890816 4.412159 12.213936 2.425587 9.875055 29 C 9.095155 4.958599 11.002263 2.426154 8.670750 30 C 10.003758 5.219997 12.171353 2.803583 9.704541 31 C 11.227688 6.625269 13.442006 4.232498 10.778027 32 H 4.949316 4.213001 4.839762 5.688344 6.038051 33 H 3.201254 3.825264 6.132859 4.645055 3.870572 34 H 2.647806 4.607907 5.110944 6.047238 4.137263 35 H 6.405299 4.866562 5.734290 4.896554 6.523019 36 H 6.152435 5.780686 4.321931 6.396359 6.579981 37 H 7.008541 4.632705 5.936063 5.357770 7.591880 38 H 3.678721 5.670388 5.129837 5.621462 3.142202 39 H 4.691789 7.284381 3.373665 7.428687 4.286334 40 H 5.045811 8.512338 2.162479 9.984712 6.327352 41 H 5.781843 9.438571 2.145062 9.846772 5.547296 42 H 1.081159 6.943696 5.168458 8.197958 3.149534 43 H 7.613174 1.080622 9.823966 2.948921 8.471209 44 H 3.135537 8.483204 6.223122 8.494821 1.081424 45 H 9.016717 2.732671 11.352787 2.165017 9.442332 46 H 7.353206 4.039885 8.862659 2.146716 7.013968 47 H 10.746707 5.072576 13.204209 3.408813 10.791589 48 H 9.416192 5.900273 11.155519 3.409577 8.763944 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809069 6.140967 8.076898 7.520177 8.393513 33 H 5.727368 4.951731 6.827998 6.189582 7.032443 34 H 7.076107 6.504483 8.294694 7.811346 8.625125 35 H 6.233191 4.686449 7.173797 5.873125 7.024602 36 H 7.689863 6.364718 8.749165 7.605099 8.717516 37 H 6.515910 5.551635 7.613994 6.803213 7.744549 38 H 6.946699 5.273870 7.800547 6.349327 7.545205 39 H 8.816283 7.031290 9.703134 8.107485 9.392803 40 H 11.152214 10.244753 12.389588 11.576159 12.589721 41 H 11.226820 9.501245 12.161816 10.581828 11.873457 42 H 9.178276 8.513817 10.292454 9.702713 10.536524 43 H 2.922022 4.322257 4.257989 5.323004 5.301390 44 H 9.616630 8.142258 10.324028 8.960396 10.027124 45 H 1.084986 3.404607 2.130703 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409599 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349539 3.256748 0.000000 34 H 9.986029 2.608693 1.779508 0.000000 35 H 8.266590 3.059483 4.256103 4.744457 0.000000 36 H 9.996920 2.498633 4.714386 4.530198 1.776285 37 H 9.054057 2.475976 4.852741 4.878191 1.774341 38 H 8.712026 4.034416 2.594929 3.459951 3.484899 39 H 10.541855 4.311109 4.529481 4.582908 3.539235 40 H 13.947528 4.494091 6.149525 4.651346 6.448830 41 H 13.018717 5.798436 6.603174 6.119731 5.557029 42 H 11.806705 4.913059 3.585202 2.548467 6.840993 43 H 6.636059 5.145944 4.666824 5.390127 5.922851 44 H 11.003067 6.969288 4.764966 5.189423 7.118211 45 H 4.581694 6.841623 5.921538 7.089598 6.700813 46 H 4.598290 5.573141 4.474265 6.004367 3.824979 47 H 2.675035 8.954891 7.711516 9.130751 8.194629 48 H 2.675932 8.049138 6.686495 8.339386 6.087661 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818031 0.000000 39 H 3.156936 4.701301 2.419883 0.000000 40 H 4.946947 6.144639 6.058697 4.950903 0.000000 41 H 4.514750 6.282556 4.776335 2.500048 4.299844 42 H 6.419368 7.185844 4.509525 5.359257 4.685709 43 H 6.815905 5.592983 6.665684 8.345514 9.351625 44 H 7.263753 8.337788 3.666702 4.672415 7.145982 45 H 8.002502 6.731820 7.467818 9.319666 11.188646 46 H 5.531376 4.935397 4.371982 6.015872 9.490354 47 H 9.736062 8.529744 8.827707 10.759606 13.291332 48 H 7.849319 7.213671 6.441262 8.084029 11.919380 41 42 43 44 45 41 H 0.000000 42 H 6.242414 0.000000 43 H 10.483949 7.607984 0.000000 44 H 5.816731 4.166479 9.292088 0.000000 45 H 11.664038 9.214997 2.259823 10.086381 0.000000 46 H 8.483730 7.969119 4.792882 7.401085 4.297256 47 H 13.212229 11.100740 4.707231 11.247495 2.453509 48 H 10.526878 10.113283 6.344813 8.934385 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889310574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2387 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2711 71. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000002623 -0.000001854 2 9 0.000000384 -0.000001902 -0.000000197 3 9 -0.000000247 0.000001219 0.000000277 4 8 -0.000000212 0.000001200 0.000000515 5 7 -0.000000165 -0.000000603 0.000002632 6 7 -0.000000071 -0.000000257 -0.000001232 7 7 -0.000000088 0.000000263 0.000003094 8 7 -0.000000010 -0.000000945 0.000004739 9 7 -0.000000555 0.000001841 -0.000000438 10 6 -0.000000032 0.000000025 0.000000253 11 6 0.000000028 -0.000000244 -0.000001348 12 6 0.000000231 -0.000001080 0.000001130 13 6 -0.000000121 0.000000407 -0.000000117 14 6 -0.000000096 0.000000857 -0.000002381 15 6 0.000000416 -0.000000832 -0.000001381 16 6 0.000000126 -0.000000579 -0.000000219 17 6 -0.000000270 0.000001657 0.000000621 18 6 -0.000000081 -0.000001036 -0.000001490 19 6 -0.000000028 -0.000000365 -0.000000067 20 6 -0.000000382 0.000001951 0.000000584 21 6 0.000000270 -0.000001587 0.000003366 22 6 0.000000476 -0.000002417 -0.000001440 23 6 -0.000000101 0.000000994 0.000000154 24 6 0.000000184 -0.000000415 -0.000001172 25 6 -0.000000068 0.000000229 0.000004307 26 6 0.000000596 -0.000001076 -0.000001429 27 6 -0.000000146 0.000001008 -0.000001094 28 6 0.000000072 -0.000000480 -0.000001509 29 6 0.000000048 0.000001511 -0.000000445 30 6 -0.000000151 0.000000786 -0.000000832 31 6 -0.000000230 0.000001383 -0.000000682 32 1 0.000000296 -0.000001116 -0.000001633 33 1 0.000000172 -0.000001204 0.000001210 34 1 0.000000338 -0.000002026 0.000000832 35 1 -0.000000271 0.000001688 -0.000001987 36 1 -0.000000156 0.000001317 -0.000002279 37 1 -0.000000027 0.000000579 -0.000003361 38 1 -0.000000268 0.000001344 0.000001489 39 1 -0.000000485 0.000002432 0.000000722 40 1 0.000000216 -0.000001159 -0.000000248 41 1 -0.000000579 0.000002983 0.000000733 42 1 0.000000362 -0.000002361 0.000002993 43 1 0.000000684 -0.000003165 -0.000001823 44 1 -0.000000345 0.000001086 0.000005110 45 1 0.000000423 -0.000002198 -0.000001735 46 1 -0.000000306 0.000001474 -0.000000600 47 1 0.000000189 -0.000001119 -0.000001489 48 1 -0.000000498 0.000002555 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005110 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000062 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 58 DE= -8.96D-11 DEPred=-5.60D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00197 0.00269 0.00345 0.00496 Eigenvalues --- 0.00565 0.00977 0.01282 0.01491 0.01500 Eigenvalues --- 0.01799 0.01921 0.01963 0.02054 0.02064 Eigenvalues --- 0.02125 0.02133 0.02160 0.02162 0.02175 Eigenvalues --- 0.02180 0.02190 0.02203 0.02215 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02292 0.02469 Eigenvalues --- 0.02506 0.02700 0.02908 0.03882 0.04058 Eigenvalues --- 0.04870 0.04967 0.05430 0.05600 0.05685 Eigenvalues --- 0.05728 0.05874 0.06149 0.06652 0.06955 Eigenvalues --- 0.07421 0.08175 0.08530 0.09305 0.12312 Eigenvalues --- 0.14588 0.14926 0.15736 0.15968 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16047 0.16084 0.16133 0.16891 0.17427 Eigenvalues --- 0.17779 0.18822 0.20115 0.21935 0.22111 Eigenvalues --- 0.22699 0.22775 0.23402 0.23769 0.24094 Eigenvalues --- 0.24179 0.24636 0.24769 0.24952 0.25010 Eigenvalues --- 0.25203 0.25773 0.25832 0.26276 0.26912 Eigenvalues --- 0.27631 0.28405 0.29084 0.29576 0.30948 Eigenvalues --- 0.32208 0.32803 0.33303 0.34438 0.34484 Eigenvalues --- 0.34501 0.34540 0.34822 0.34943 0.35344 Eigenvalues --- 0.35399 0.35427 0.35466 0.35478 0.35544 Eigenvalues --- 0.35569 0.35644 0.35735 0.35970 0.36064 Eigenvalues --- 0.36215 0.41167 0.41805 0.42321 0.42535 Eigenvalues --- 0.42912 0.44191 0.44907 0.45585 0.46335 Eigenvalues --- 0.46640 0.46784 0.47327 0.47461 0.47588 Eigenvalues --- 0.47788 0.48800 0.49213 0.50139 0.51971 Eigenvalues --- 0.53081 0.54190 0.55951 0.56796 0.61197 Eigenvalues --- 0.64427 0.66195 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.80870332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26572 0.73428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.752430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718950 2.571744 2 9 0 -3.568845 -1.114872 1.743981 3 9 0 -7.012114 -1.112381 -1.424084 4 8 0 -0.871094 0.270614 -1.266939 5 7 0 -2.118251 2.042419 0.710881 6 7 0 1.546819 -1.022797 0.238440 7 7 0 -1.809861 2.736461 -0.406738 8 7 0 -3.471567 3.764275 0.718446 9 7 0 8.643708 0.965858 -1.664666 10 6 0 -1.558202 -0.216467 -0.142140 11 6 0 -0.888702 -1.568572 0.262972 12 6 0 -1.428086 0.804232 1.013343 13 6 0 -3.036805 -0.461680 -0.473976 14 6 0 -0.805898 -2.525823 -0.929188 15 6 0 0.475538 -1.388865 0.874226 16 6 0 -3.968699 -0.894942 0.470488 17 6 0 -3.518005 -0.261958 -1.770236 18 6 0 2.648908 -0.973431 1.062967 19 6 0 -5.305005 -1.120574 0.183585 20 6 0 -4.850693 -0.475127 -2.109718 21 6 0 -3.110353 2.667028 1.364986 22 6 0 2.401550 -1.319437 2.369139 23 6 0 -5.723646 -0.901304 -1.120650 24 6 0 3.943672 -0.566210 0.497773 25 6 0 -2.651661 3.756996 -0.358236 26 6 0 5.123775 -0.594188 1.256817 27 6 0 4.009813 -0.135913 -0.835952 28 6 0 6.332518 -0.201137 0.706598 29 6 0 5.213779 0.258851 -1.397570 30 6 0 6.385039 0.229457 -0.627713 31 6 0 7.630012 0.635293 -1.199674 32 1 0 -1.532178 -2.011893 1.029115 33 1 0 -0.368561 1.026917 1.163423 34 1 0 -1.846974 0.412240 1.940028 35 1 0 -0.149324 -2.116084 -1.698025 36 1 0 -1.796408 -2.689596 -1.361297 37 1 0 -0.407161 -3.491251 -0.606822 38 1 0 -1.060916 1.227214 -1.329405 39 1 0 -2.812352 0.062966 -2.526412 40 1 0 -5.990989 -1.455117 0.952544 41 1 0 -5.211078 -0.316738 -3.119862 42 1 0 -3.525307 2.297372 2.292386 43 1 0 3.084630 -1.357223 3.205629 44 1 0 -2.664890 4.518218 -1.126250 45 1 0 5.105350 -0.931704 2.287806 46 1 0 3.098885 -0.115088 -1.423481 47 1 0 7.238924 -0.227670 1.301957 48 1 0 5.253816 0.591395 -2.429460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082212 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333399 8.719366 3.128159 4.801196 7 N 5.938617 4.748934 6.550727 2.775182 1.351247 8 N 7.163052 4.986708 6.395912 4.786427 2.190048 9 N 9.353604 12.848920 15.794990 9.548455 11.073480 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678658 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419783 2.918585 14 C 3.914547 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256535 9.976978 4.400741 5.652001 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965208 3.828396 6.106274 4.205248 1.342482 22 C 1.712683 6.006519 10.151280 5.143882 5.872009 23 C 7.496052 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634918 11.136476 5.195811 6.602823 25 C 7.080379 5.384760 6.622721 4.018834 2.089812 26 C 4.705028 8.721816 12.439275 6.561683 7.726363 27 C 4.975406 8.065387 11.080717 4.916734 6.685132 28 C 6.079799 9.997403 13.544349 7.483945 8.743516 29 C 6.293330 9.428199 12.302579 6.086286 7.834879 30 C 6.767832 10.320463 13.487715 7.284351 8.796852 31 C 8.192769 11.710789 14.747766 8.509191 10.032889 32 H 2.768925 2.337454 6.070997 3.304351 4.108795 33 H 3.281912 3.894370 7.443695 2.594455 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954085 6.941207 2.530437 5.193520 36 H 4.784083 3.906923 5.449325 3.102894 5.175854 37 H 3.818357 4.601054 7.067697 3.847416 5.940174 38 H 5.212751 4.606601 6.395266 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857470 40 H 6.936276 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459468 42 H 5.871472 3.456306 6.131590 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188818 6.697112 44 H 8.014271 6.386474 7.119741 4.612986 3.131045 45 H 4.436513 8.693155 12.674530 7.056888 7.969473 46 H 4.904954 7.449228 10.160064 3.991742 6.035631 47 H 6.779533 10.853127 14.536371 8.521731 9.646729 48 H 7.116723 9.907991 12.424438 6.242505 8.143376 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952026 2.254707 0.000000 9 N 7.611990 10.676821 12.660578 0.000000 10 C 3.230505 2.975421 4.499764 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.422998 1.547222 13 C 4.672472 3.426079 4.412435 11.827509 1.535093 14 C 3.026172 5.382614 7.027505 10.100882 2.553142 15 C 1.298411 4.886945 6.492978 8.871848 2.558049 16 C 5.521877 4.314764 4.692219 12.926494 2.578010 17 C 5.501463 3.710445 4.733523 12.223990 2.548253 18 C 1.377274 5.983640 7.747565 6.865744 4.441290 19 C 6.852741 5.238438 5.244933 14.224480 3.868080 20 C 6.836808 4.739314 5.279491 13.578415 3.844316 21 C 6.047575 2.198887 1.323798 12.256864 3.604878 22 C 2.314830 6.472386 7.941185 7.775519 4.816918 23 C 7.397401 5.390799 5.497432 14.498382 4.333290 24 C 2.453697 6.695440 8.589969 5.395712 5.549994 25 C 6.389810 1.323809 1.353345 11.708226 4.126834 26 C 3.743717 7.869940 9.652251 4.833087 6.837293 27 C 2.829704 6.504104 8.578967 4.834629 5.611654 28 C 4.878239 8.727391 10.575667 3.510893 7.936250 29 C 4.214943 7.513442 9.602122 3.512209 6.903750 30 C 5.072153 8.572648 10.557451 2.592131 7.970553 31 C 6.467045 9.703343 11.692509 1.163215 9.288011 32 H 3.329219 4.968465 6.100972 10.939475 2.143845 33 H 2.953913 2.732269 4.161704 9.445782 2.160034 34 H 4.058640 3.303134 3.920167 11.106516 2.194103 35 H 2.796797 5.288856 7.173232 9.317558 2.830947 36 H 4.063809 5.509397 6.984550 11.065730 2.767572 37 H 3.259719 6.386861 7.986837 10.144115 3.502147 38 H 3.784305 1.920953 4.054826 9.713929 1.934194 39 H 5.275003 3.556063 4.966221 11.523850 2.708455 40 H 7.583890 6.074438 5.800374 15.062710 4.730981 41 H 7.579306 5.315199 5.866274 13.989915 4.713850 42 H 6.400678 3.228130 2.152204 12.865306 4.014450 43 H 3.358708 7.332359 8.683291 7.747246 5.836504 44 H 7.092511 2.103195 2.149898 11.865645 4.960894 45 H 4.107474 8.278656 9.903465 5.634071 7.128753 46 H 2.448433 5.767225 7.925159 5.654349 4.831208 47 H 5.844943 9.673997 11.445118 3.492675 8.914873 48 H 4.844082 7.654296 9.803509 3.495211 7.231048 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823895 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447969 5.911972 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843032 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534499 3.629876 6.126945 5.435967 22 C 3.914558 4.584132 6.196350 4.756264 2.439079 23 C 5.073099 5.090639 2.798316 5.182660 6.530477 24 C 4.940820 5.567738 7.048566 5.332421 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171470 6.703861 8.343157 6.608393 4.731173 27 C 5.220690 5.820182 7.063425 5.376936 4.121371 28 C 7.362928 7.831465 9.447003 7.683551 5.978546 29 C 6.583096 7.086911 8.333326 6.649083 5.506991 30 C 7.545432 8.004271 9.448410 7.706623 6.308485 31 C 8.919913 9.326046 10.747603 9.012791 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766661 1.089895 2.829638 4.236562 3.126336 35 H 2.166094 4.185092 3.545828 1.090911 2.745136 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736468 3.782921 3.749739 39 H 3.760719 3.872406 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618941 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937481 6.406008 5.621947 43 H 4.948865 5.462840 7.198157 5.796425 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358790 6.879209 8.610636 6.916149 4.862341 46 H 4.567012 5.222713 6.218390 4.615550 3.712669 47 H 8.302759 8.732994 10.430690 8.659023 6.875661 48 H 7.045933 7.519708 8.582964 6.977678 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771540 4.309844 6.820062 4.534108 4.997548 22 C 6.660716 7.300261 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804682 1.470267 9.270602 9.173231 25 C 4.905293 4.346987 7.245191 5.578934 5.080777 26 C 9.131366 9.162630 2.511249 10.497065 10.527951 27 C 8.120318 7.586622 2.481812 9.422041 8.958020 28 C 10.327255 10.157324 3.780532 11.685498 11.535637 29 C 9.441333 8.755237 3.761825 10.726029 10.116297 30 C 10.472354 9.980838 4.273641 11.795674 11.354931 31 C 11.817832 11.198611 5.702537 13.126734 12.563010 32 H 2.737933 3.852550 4.308252 3.967820 4.819384 33 H 4.139407 4.492945 3.621685 5.471772 5.749704 34 H 2.893093 4.124676 4.785632 4.170443 5.119589 35 H 4.558647 3.845908 4.093756 5.577863 4.996509 36 H 3.360814 3.004090 5.346318 4.142312 3.846124 37 H 4.537176 4.632409 4.297345 5.498521 5.576798 38 H 4.024718 2.906760 4.932451 5.080703 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702266 4.801575 7.094403 4.392803 5.368605 43 H 7.579192 8.339882 2.219944 8.920467 9.591682 44 H 5.792390 4.898225 7.949045 6.362535 5.538812 45 H 9.254315 9.553979 2.745192 10.622566 10.893552 46 H 7.358399 6.627598 2.668642 8.615048 7.987262 47 H 11.258214 11.187093 4.656342 12.625300 12.564219 48 H 9.781291 8.837852 4.629392 11.011246 10.165668 21 22 23 24 25 21 C 0.000000 22 C 6.876140 0.000000 23 C 5.073527 8.852811 0.000000 24 C 7.808019 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631885 7.932293 0.000000 26 C 8.857093 3.028821 11.109150 1.403415 9.055308 27 C 7.962247 3.776221 9.767656 1.402980 7.730342 28 C 9.890787 4.412159 12.213933 2.425587 9.875028 29 C 9.095175 4.958601 11.002268 2.426154 8.670777 30 C 10.003753 5.219998 12.171354 2.803583 9.704540 31 C 11.227683 6.625271 13.442007 4.232498 10.778026 32 H 4.949318 4.213001 4.839762 5.688344 6.038052 33 H 3.201252 3.825263 6.132859 4.645051 3.870572 34 H 2.647805 4.607905 5.110943 6.047234 4.137262 35 H 6.405302 4.866562 5.734293 4.896555 6.523021 36 H 6.152438 5.780686 4.321933 6.396360 6.579981 37 H 7.008543 4.632707 5.936064 5.357774 7.591881 38 H 3.678723 5.670390 5.129836 5.621463 3.142203 39 H 4.691793 7.284382 3.373665 7.428689 4.286335 40 H 5.045815 8.512335 2.162479 9.984711 6.327352 41 H 5.781848 9.438571 2.145062 9.846774 5.547297 42 H 1.081159 6.943690 5.168465 8.197950 3.149533 43 H 7.613172 1.080622 9.823965 2.948922 8.471210 44 H 3.135537 8.483204 6.223121 8.494818 1.081424 45 H 9.016665 2.732670 11.352781 2.165017 9.442280 46 H 7.353255 4.039888 8.862669 2.146716 7.014026 47 H 10.746664 5.072575 13.204205 3.408813 10.791546 48 H 9.416230 5.900275 11.155527 3.409577 8.763992 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809071 6.140965 8.076900 7.520174 8.393513 33 H 5.727343 4.951751 6.827977 6.189599 7.032441 34 H 7.076087 6.504498 8.294677 7.811358 8.625122 35 H 6.233204 4.686435 7.173807 5.873113 7.024602 36 H 7.689876 6.364706 8.749175 7.605088 8.717516 37 H 6.515933 5.551617 7.614013 6.803199 7.744552 38 H 6.946686 5.273889 7.800536 6.349344 7.545206 39 H 8.816280 7.031298 9.703132 8.107492 9.392805 40 H 11.152209 10.244758 12.389584 11.576163 12.589721 41 H 11.226820 9.501251 12.161816 10.581835 11.873460 42 H 9.178243 8.513837 10.292424 9.702730 10.536518 43 H 2.922020 4.322261 4.257989 5.323008 5.301392 44 H 9.616600 8.142289 10.324001 8.960426 10.027124 45 H 1.084986 3.404607 2.130702 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349537 3.256748 0.000000 34 H 9.986027 2.608693 1.779508 0.000000 35 H 8.266589 3.059483 4.256102 4.744457 0.000000 36 H 9.996919 2.498634 4.714385 4.530198 1.776285 37 H 9.054059 2.475975 4.852741 4.878191 1.774342 38 H 8.712028 4.034416 2.594931 3.459951 3.484899 39 H 10.541858 4.311109 4.529481 4.582907 3.539238 40 H 13.947527 4.494091 6.149525 4.651345 6.448833 41 H 13.018720 5.798436 6.603174 6.119730 5.557033 42 H 11.806699 4.913062 3.585200 2.548467 6.840997 43 H 6.636061 5.145943 4.666825 5.390126 5.922850 44 H 11.003068 6.969288 4.764967 5.189422 7.118213 45 H 4.581694 6.841629 5.921497 7.089565 6.700836 46 H 4.598290 5.573136 4.474308 6.004397 3.824947 47 H 2.675034 8.954894 7.711485 9.130726 8.194645 48 H 2.675932 8.049134 6.686525 8.339408 6.087639 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985394 4.818031 0.000000 39 H 3.156934 4.701300 2.419882 0.000000 40 H 4.946950 6.144640 6.058697 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500048 4.299844 42 H 6.419373 7.185847 4.509527 5.359262 4.685716 43 H 6.815905 5.592983 6.665688 8.345516 9.351622 44 H 7.263751 8.337789 3.666703 4.672416 7.145981 45 H 8.002524 6.731859 7.467795 9.319660 11.188638 46 H 5.531352 4.935359 4.372021 6.015887 9.490363 47 H 9.736078 8.529772 8.827688 10.759601 13.291324 48 H 7.849301 7.213644 6.441290 8.084040 11.919387 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483950 7.607979 0.000000 44 H 5.816731 4.166479 9.292091 0.000000 45 H 11.664036 9.214944 2.259817 10.086330 0.000000 46 H 8.483741 7.969163 4.792886 7.401146 4.297256 47 H 13.212227 11.100696 4.707230 11.247451 2.453508 48 H 10.526887 10.113317 6.344817 8.934438 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888172413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1635 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000535 -0.000002598 -0.000001787 2 9 0.000000355 -0.000001883 -0.000000360 3 9 -0.000000238 0.000001222 0.000000262 4 8 -0.000000246 0.000001240 0.000000530 5 7 0.000000076 -0.000000763 0.000002512 6 7 0.000000027 -0.000000227 -0.000001234 7 7 -0.000000184 0.000000313 0.000003247 8 7 -0.000000012 -0.000000802 0.000004555 9 7 -0.000000342 0.000001901 -0.000000528 10 6 -0.000000027 0.000000086 0.000000179 11 6 0.000000097 -0.000000306 -0.000001327 12 6 0.000000168 -0.000001070 0.000001178 13 6 -0.000000089 0.000000365 0.000000172 14 6 -0.000000101 0.000000903 -0.000002311 15 6 0.000000201 -0.000000881 -0.000001419 16 6 0.000000139 -0.000000592 -0.000000126 17 6 -0.000000301 0.000001664 0.000000507 18 6 0.000000229 -0.000001023 -0.000001380 19 6 0.000000052 -0.000000355 -0.000000062 20 6 -0.000000363 0.000001977 0.000000499 21 6 0.000000235 -0.000001555 0.000003363 22 6 0.000000461 -0.000002358 -0.000001665 23 6 -0.000000186 0.000000948 0.000000253 24 6 0.000000104 -0.000000416 -0.000001231 25 6 -0.000000121 0.000000249 0.000004320 26 6 0.000000291 -0.000001141 -0.000001469 27 6 -0.000000119 0.000000949 -0.000000808 28 6 0.000000164 -0.000000537 -0.000001359 29 6 -0.000000207 0.000001541 -0.000000584 30 6 -0.000000126 0.000000788 -0.000000847 31 6 -0.000000319 0.000001372 -0.000000645 32 1 0.000000256 -0.000001106 -0.000001662 33 1 0.000000169 -0.000001210 0.000001193 34 1 0.000000359 -0.000002023 0.000000834 35 1 -0.000000256 0.000001683 -0.000002019 36 1 -0.000000171 0.000001303 -0.000002293 37 1 -0.000000013 0.000000577 -0.000003363 38 1 -0.000000272 0.000001279 0.000001519 39 1 -0.000000476 0.000002446 0.000000675 40 1 0.000000216 -0.000001148 -0.000000270 41 1 -0.000000569 0.000002983 0.000000730 42 1 0.000000358 -0.000002427 0.000003064 43 1 0.000000639 -0.000003172 -0.000001841 44 1 -0.000000341 0.000001056 0.000005138 45 1 0.000000451 -0.000002198 -0.000001781 46 1 -0.000000267 0.000001506 -0.000000603 47 1 0.000000229 -0.000001136 -0.000001491 48 1 -0.000000466 0.000002579 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005138 RMS 0.000001399 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 0.000000016 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 59 DE= 8.64D-12 DEPred=-1.75D-11 R=-4.93D-01 Trust test=-4.93D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00227 0.00271 0.00345 0.00498 Eigenvalues --- 0.00562 0.00975 0.01286 0.01494 0.01497 Eigenvalues --- 0.01799 0.01899 0.01964 0.02053 0.02064 Eigenvalues --- 0.02125 0.02133 0.02157 0.02162 0.02175 Eigenvalues --- 0.02179 0.02190 0.02203 0.02214 0.02231 Eigenvalues --- 0.02241 0.02260 0.02268 0.02292 0.02469 Eigenvalues --- 0.02506 0.02697 0.02908 0.03883 0.04058 Eigenvalues --- 0.04836 0.04965 0.05427 0.05598 0.05686 Eigenvalues --- 0.05723 0.05865 0.06131 0.06652 0.06960 Eigenvalues --- 0.07420 0.08138 0.08530 0.09303 0.12267 Eigenvalues --- 0.14467 0.14781 0.15746 0.15972 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16038 0.16087 0.16127 0.16878 0.17412 Eigenvalues --- 0.17763 0.18800 0.20207 0.21916 0.22119 Eigenvalues --- 0.22685 0.22717 0.23408 0.23733 0.24115 Eigenvalues --- 0.24185 0.24640 0.24796 0.24951 0.25013 Eigenvalues --- 0.25190 0.25776 0.25833 0.26294 0.26905 Eigenvalues --- 0.27621 0.28410 0.29114 0.29578 0.30880 Eigenvalues --- 0.32194 0.32830 0.33569 0.34438 0.34486 Eigenvalues --- 0.34501 0.34541 0.34824 0.34931 0.35331 Eigenvalues --- 0.35398 0.35426 0.35464 0.35479 0.35540 Eigenvalues --- 0.35568 0.35646 0.35708 0.35980 0.36035 Eigenvalues --- 0.36290 0.41172 0.41844 0.42285 0.42382 Eigenvalues --- 0.42917 0.44201 0.44900 0.45585 0.46345 Eigenvalues --- 0.46637 0.46738 0.47296 0.47478 0.47570 Eigenvalues --- 0.47760 0.48802 0.49210 0.50184 0.51891 Eigenvalues --- 0.53107 0.54151 0.55928 0.56770 0.61131 Eigenvalues --- 0.64397 0.66424 1.26354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.07200265D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83004 0.16996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 -0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 -0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 -0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 -0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A38 2.19251 0.00000 -0.00000 0.00000 -0.00000 2.19251 A39 2.08303 0.00000 -0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 0.00000 2.05537 A44 2.09332 -0.00000 -0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 -0.00000 0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 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0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 -0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13622 D87 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D88 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05424 0.00000 0.00001 -0.00000 0.00001 -3.05423 D90 0.08793 0.00000 0.00001 0.00000 0.00001 0.08794 D91 0.09132 0.00000 0.00001 0.00000 0.00001 0.09133 D92 -3.04970 0.00000 0.00001 0.00000 0.00001 -3.04969 D93 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00173 -0.00000 -0.00000 0.00000 0.00000 0.00173 D95 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.413890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718961 2.571743 2 9 0 -3.568844 -1.114865 1.743984 3 9 0 -7.012118 -1.112376 -1.424076 4 8 0 -0.871094 0.270606 -1.266944 5 7 0 -2.118243 2.042419 0.710874 6 7 0 1.546817 -1.022800 0.238440 7 7 0 -1.809855 2.736456 -0.406748 8 7 0 -3.471554 3.764279 0.718438 9 7 0 8.643701 0.965879 -1.664658 10 6 0 -1.558202 -0.216471 -0.142142 11 6 0 -0.888704 -1.568576 0.262972 12 6 0 -1.428081 0.804231 1.013338 13 6 0 -3.036805 -0.461681 -0.473976 14 6 0 -0.805901 -2.525830 -0.929186 15 6 0 0.475537 -1.388871 0.874225 16 6 0 -3.968699 -0.894938 0.470491 17 6 0 -3.518007 -0.261963 -1.770235 18 6 0 2.648906 -0.973436 1.062967 19 6 0 -5.305007 -1.120568 0.183591 20 6 0 -4.850696 -0.475129 -2.109715 21 6 0 -3.110341 2.667033 1.364981 22 6 0 2.401549 -1.319447 2.369138 23 6 0 -5.723648 -0.901301 -1.120645 24 6 0 3.943670 -0.566210 0.497774 25 6 0 -2.651651 3.756995 -0.358246 26 6 0 5.123775 -0.594198 1.256815 27 6 0 4.009808 -0.135899 -0.835946 28 6 0 6.332517 -0.201142 0.706597 29 6 0 5.213773 0.258871 -1.397563 30 6 0 6.385034 0.229467 -0.627708 31 6 0 7.630006 0.635309 -1.199668 32 1 0 -1.532181 -2.011895 1.029116 33 1 0 -0.368555 1.026914 1.163416 34 1 0 -1.846968 0.412242 1.940025 35 1 0 -0.149326 -2.116093 -1.698024 36 1 0 -1.796411 -2.689601 -1.361296 37 1 0 -0.407167 -3.491257 -0.606819 38 1 0 -1.060914 1.227206 -1.329412 39 1 0 -2.812354 0.062957 -2.526414 40 1 0 -5.990990 -1.455107 0.952552 41 1 0 -5.211081 -0.316743 -3.119859 42 1 0 -3.525293 2.297381 2.292384 43 1 0 3.084630 -1.357235 3.205628 44 1 0 -2.664880 4.518214 -1.126262 45 1 0 5.105351 -0.931726 2.287801 46 1 0 3.098879 -0.115067 -1.423473 47 1 0 7.238923 -0.227681 1.301954 48 1 0 5.253807 0.591426 -2.429449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082218 3.624914 6.201673 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128158 4.801190 7 N 5.938624 4.748933 6.550725 2.775181 1.351247 8 N 7.163057 4.986708 6.395915 4.786428 2.190048 9 N 9.353603 12.848914 15.794989 9.548450 11.073461 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095182 6.384347 2.817513 5.028015 15 C 1.750721 4.145910 7.837321 3.025208 4.304431 16 C 5.229350 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256533 9.976977 4.400742 5.651997 19 C 6.534991 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965213 3.828397 6.106278 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143885 5.872010 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634914 11.136475 5.195810 6.602814 25 C 7.080385 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721814 12.439275 6.561684 7.726359 27 C 4.975406 8.065382 11.080715 4.916728 6.685113 28 C 6.079799 9.997400 13.544349 7.483944 8.743508 29 C 6.293330 9.428193 12.302577 6.086280 7.834859 30 C 6.767832 10.320458 13.487714 7.284348 8.796836 31 C 8.192769 11.710783 14.747764 8.509186 10.032871 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594455 2.073030 34 H 3.417231 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954087 6.941211 2.530437 5.193519 36 H 4.784081 3.906927 5.449328 3.102891 5.175855 37 H 3.818352 4.601056 7.067699 3.847416 5.940174 38 H 5.212757 4.606601 6.395266 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857471 40 H 6.936276 2.570783 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755392 5.459469 42 H 5.871476 3.456308 6.131596 4.880718 2.132128 43 H 2.447495 6.816440 11.110284 6.188822 6.697114 44 H 8.014278 6.386473 7.119741 4.612985 3.131045 45 H 4.436513 8.693154 12.674530 7.056891 7.969476 46 H 4.904954 7.449222 10.160063 3.991733 6.035606 47 H 6.779533 10.853125 14.536371 8.521732 9.646725 48 H 7.116722 9.907984 12.424437 6.242497 8.143349 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611990 10.676803 12.660552 0.000000 10 C 3.230503 2.975420 4.499765 10.382428 0.000000 11 C 2.496044 4.453128 5.942887 10.050173 1.562221 12 C 3.576105 2.428145 3.608965 10.422984 1.547222 13 C 4.672471 3.426078 4.412437 11.827505 1.535093 14 C 3.026175 5.382613 7.027506 10.100887 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521875 4.314763 4.692221 12.926489 2.578010 17 C 5.501462 3.710444 4.733527 12.223988 2.548253 18 C 1.377274 5.983637 7.747559 6.865744 4.441288 19 C 6.852740 5.238437 5.244935 14.224476 3.868080 20 C 6.836808 4.739313 5.279495 13.578414 3.844316 21 C 6.047568 2.198887 1.323798 12.256841 3.604879 22 C 2.314830 6.472389 7.941185 7.775518 4.816919 23 C 7.397401 5.390798 5.497435 14.498380 4.333290 24 C 2.453697 6.695432 8.589958 5.395712 5.549991 25 C 6.389805 1.323809 1.353345 11.708203 4.126834 26 C 3.743717 7.869938 9.652246 4.833087 6.837292 27 C 2.829704 6.504085 8.578944 4.834629 5.611648 28 C 4.878239 8.727385 10.575656 3.510892 7.936248 29 C 4.214944 7.513421 9.602096 3.512208 6.903743 30 C 5.072153 8.572633 10.557431 2.592131 7.970548 31 C 6.467045 9.703326 11.692486 1.163215 9.288006 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732269 4.161703 9.445766 2.160033 34 H 4.058634 3.303134 3.920167 11.106502 2.194103 35 H 2.796799 5.288855 7.173233 9.317563 2.830947 36 H 4.063810 5.509396 6.984552 11.065735 2.767571 37 H 3.259723 6.386860 7.986838 10.144126 3.502147 38 H 3.784302 1.920953 4.054826 9.713920 1.934194 39 H 5.275003 3.556063 4.966225 11.523848 2.708455 40 H 7.583889 6.074437 5.800376 15.062707 4.730981 41 H 7.579306 5.315199 5.866279 13.989914 4.713850 42 H 6.400671 3.228130 2.152204 12.865282 4.014451 43 H 3.358708 7.332363 8.683292 7.747245 5.836505 44 H 7.092506 2.103195 2.149898 11.865621 4.960894 45 H 4.107474 8.278661 9.903467 5.634071 7.128755 46 H 2.448434 5.767199 7.925131 5.654349 4.831199 47 H 5.844942 9.673994 11.445111 3.492674 8.914872 48 H 4.844082 7.654267 9.803475 3.495211 7.231040 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629879 6.126946 5.435965 22 C 3.914558 4.584133 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567731 7.048564 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171470 6.703857 8.343157 6.608393 4.731172 27 C 5.220691 5.820167 7.063421 5.376943 4.121371 28 C 7.362928 7.831459 9.447001 7.683552 5.978546 29 C 6.583097 7.086895 8.333321 6.649091 5.506991 30 C 7.545432 8.004259 9.448406 7.706627 6.308485 31 C 8.919913 9.326032 10.747599 9.012796 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736468 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491054 4.461079 5.036185 7.287879 6.982680 45 H 6.358790 6.879211 8.610636 6.916146 4.862341 46 H 4.567013 5.222693 6.218384 4.615561 3.712669 47 H 8.302759 8.732990 10.430689 8.659023 6.875661 48 H 7.045934 7.519688 8.582958 6.977688 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823785 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309848 6.820056 4.534111 4.997552 22 C 6.660715 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804681 1.470268 9.270601 9.173230 25 C 4.905293 4.346988 7.245187 5.578934 5.080779 26 C 9.131365 9.162631 2.511249 10.497064 10.527951 27 C 8.120314 7.586619 2.481812 9.422038 8.958018 28 C 10.327252 10.157323 3.780532 11.685497 11.535637 29 C 9.441328 8.755234 3.761825 10.726025 10.116296 30 C 10.472350 9.980837 4.273641 11.795671 11.354930 31 C 11.817827 11.198609 5.702537 13.126731 12.563008 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119590 35 H 4.558650 3.845910 4.093756 5.577866 4.996512 36 H 3.360817 3.004089 5.346318 4.142316 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024718 2.906760 4.932450 5.080703 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927860 3.401138 1.084138 42 H 3.702270 4.801580 7.094396 4.392808 5.368610 43 H 7.579191 8.339883 2.219944 8.920466 9.591682 44 H 5.792389 4.898225 7.949042 6.362534 5.538812 45 H 9.254315 9.553980 2.745192 10.622566 10.893553 46 H 7.358393 6.627594 2.668642 8.615044 7.987259 47 H 11.258213 11.187094 4.656342 12.625298 12.564219 48 H 9.781286 8.837848 4.629392 11.011242 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073531 8.852811 0.000000 24 C 7.808007 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932284 0.000000 26 C 8.857087 3.028821 11.109150 1.403415 9.055305 27 C 7.962226 3.776221 9.767654 1.402980 7.730321 28 C 9.890777 4.412160 12.213933 2.425587 9.875020 29 C 9.095151 4.958601 11.002266 2.426154 8.670752 30 C 10.003734 5.219998 12.171352 2.803583 9.704522 31 C 11.227662 6.625270 13.442005 4.232498 10.778005 32 H 4.949320 4.213001 4.839761 5.688345 6.038052 33 H 3.201251 3.825265 6.132859 4.645041 3.870572 34 H 2.647805 4.607904 5.110943 6.047226 4.137262 35 H 6.405303 4.866560 5.734297 4.896558 6.523020 36 H 6.152441 5.780685 4.321935 6.396362 6.579980 37 H 7.008544 4.632705 5.936065 5.357779 7.591881 38 H 3.678723 5.670393 5.129835 5.621460 3.142203 39 H 4.691797 7.284384 3.373665 7.428689 4.286337 40 H 5.045817 8.512334 2.162479 9.984709 6.327351 41 H 5.781852 9.438572 2.145062 9.846774 5.547299 42 H 1.081159 6.943687 5.168471 8.197938 3.149533 43 H 7.613172 1.080622 9.823964 2.948922 8.471214 44 H 3.135537 8.483207 6.223120 8.494810 1.081424 45 H 9.016666 2.732671 11.352782 2.165017 9.442285 46 H 7.353228 4.039887 8.862666 2.146716 7.013998 47 H 10.746656 5.072576 13.204204 3.408813 10.791542 48 H 9.416200 5.900275 11.155525 3.409577 8.763959 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809071 6.140966 8.076900 7.520175 8.393514 33 H 5.727339 4.951732 6.827970 6.189579 7.032427 34 H 7.076083 6.504483 8.294670 7.811343 8.625110 35 H 6.233204 4.686442 7.173808 5.873121 7.024606 36 H 7.689876 6.364712 8.749176 7.605095 8.717520 37 H 6.515934 5.551630 7.614017 6.803212 7.744561 38 H 6.946687 5.273878 7.800534 6.349332 7.545199 39 H 8.816281 7.031296 9.703132 8.107490 9.392804 40 H 11.152207 10.244755 12.389582 11.576159 12.589718 41 H 11.226821 9.501251 12.161817 10.581834 11.873460 42 H 9.178235 8.513815 10.292412 9.702706 10.536498 43 H 2.922021 4.322260 4.257989 5.323008 5.301392 44 H 9.616598 8.142267 10.323994 8.960401 10.027106 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349521 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266594 3.059483 4.256100 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776284 37 H 9.054069 2.475975 4.852740 4.878191 1.774342 38 H 8.712019 4.034417 2.594931 3.459951 3.484898 39 H 10.541856 4.311107 4.529482 4.582908 3.539238 40 H 13.947524 4.494091 6.149525 4.651345 6.448837 41 H 13.018720 5.798434 6.603174 6.119731 5.557036 42 H 11.806677 4.913064 3.585199 2.548467 6.840999 43 H 6.636061 5.145943 4.666828 5.390126 5.922848 44 H 11.003046 6.969288 4.764967 5.189422 7.118213 45 H 4.581694 6.841629 5.921500 7.089565 6.700832 46 H 4.598290 5.573137 4.474283 6.004379 3.824960 47 H 2.675034 8.954894 7.711481 9.130721 8.194644 48 H 2.675932 8.049136 6.686501 8.339390 6.087650 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946955 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592981 6.665692 8.345517 9.351620 44 H 7.263750 8.337789 3.666703 4.672417 7.145980 45 H 8.002521 6.731855 7.467800 9.319662 11.188637 46 H 5.531361 4.935376 4.372004 6.015883 9.490359 47 H 9.736078 8.529773 8.827688 10.759602 13.291323 48 H 7.849310 7.213661 6.441274 8.084036 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607977 0.000000 44 H 5.816732 4.166479 9.292095 0.000000 45 H 11.664037 9.214943 2.259818 10.086336 0.000000 46 H 8.483739 7.969137 4.792886 7.401118 4.297256 47 H 13.212228 11.100687 4.707230 11.247448 2.453508 48 H 10.526886 10.113288 6.344817 8.934404 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890237904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2310 1076. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3046 2006. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000520 -0.000002589 -0.000001758 2 9 0.000000357 -0.000001889 -0.000000361 3 9 -0.000000239 0.000001220 0.000000254 4 8 -0.000000219 0.000001238 0.000000520 5 7 0.000000089 -0.000000785 0.000002518 6 7 0.000000034 -0.000000219 -0.000001200 7 7 -0.000000160 0.000000340 0.000003207 8 7 0.000000017 -0.000000842 0.000004526 9 7 -0.000000316 0.000001906 -0.000000542 10 6 -0.000000023 0.000000093 0.000000157 11 6 0.000000107 -0.000000328 -0.000001328 12 6 0.000000176 -0.000001099 0.000001148 13 6 -0.000000079 0.000000371 0.000000209 14 6 -0.000000112 0.000000893 -0.000002310 15 6 0.000000233 -0.000000876 -0.000001452 16 6 0.000000136 -0.000000591 -0.000000099 17 6 -0.000000334 0.000001671 0.000000457 18 6 0.000000256 -0.000001024 -0.000001369 19 6 0.000000029 -0.000000359 -0.000000084 20 6 -0.000000370 0.000001977 0.000000503 21 6 0.000000180 -0.000001487 0.000003339 22 6 0.000000462 -0.000002348 -0.000001694 23 6 -0.000000159 0.000000948 0.000000266 24 6 0.000000092 -0.000000413 -0.000001212 25 6 -0.000000157 0.000000266 0.000004379 26 6 0.000000290 -0.000001134 -0.000001448 27 6 -0.000000142 0.000000941 -0.000000825 28 6 0.000000132 -0.000000522 -0.000001378 29 6 -0.000000180 0.000001526 -0.000000559 30 6 -0.000000063 0.000000805 -0.000000882 31 6 -0.000000380 0.000001353 -0.000000621 32 1 0.000000246 -0.000001106 -0.000001655 33 1 0.000000195 -0.000001211 0.000001196 34 1 0.000000340 -0.000002034 0.000000855 35 1 -0.000000252 0.000001690 -0.000002020 36 1 -0.000000176 0.000001302 -0.000002292 37 1 -0.000000014 0.000000580 -0.000003363 38 1 -0.000000292 0.000001284 0.000001536 39 1 -0.000000468 0.000002456 0.000000673 40 1 0.000000232 -0.000001151 -0.000000263 41 1 -0.000000567 0.000002984 0.000000737 42 1 0.000000354 -0.000002429 0.000003067 43 1 0.000000637 -0.000003172 -0.000001855 44 1 -0.000000338 0.000001041 0.000005157 45 1 0.000000441 -0.000002185 -0.000001784 46 1 -0.000000265 0.000001489 -0.000000602 47 1 0.000000228 -0.000001133 -0.000001468 48 1 -0.000000480 0.000002558 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001398 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 0.000000019 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 60 DE= 2.00D-11 DEPred=-1.41D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00193 0.00269 0.00342 0.00510 Eigenvalues --- 0.00568 0.00976 0.01286 0.01493 0.01498 Eigenvalues --- 0.01799 0.01919 0.01965 0.02053 0.02064 Eigenvalues --- 0.02125 0.02133 0.02160 0.02162 0.02175 Eigenvalues --- 0.02180 0.02191 0.02203 0.02214 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02293 0.02468 Eigenvalues --- 0.02506 0.02697 0.02908 0.03888 0.04054 Eigenvalues --- 0.04862 0.04967 0.05428 0.05599 0.05686 Eigenvalues --- 0.05729 0.05870 0.06150 0.06650 0.06966 Eigenvalues --- 0.07422 0.08177 0.08532 0.09309 0.12348 Eigenvalues --- 0.14552 0.14907 0.15748 0.15969 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16043 0.16087 0.16134 0.16889 0.17431 Eigenvalues --- 0.17782 0.18814 0.20179 0.21924 0.22100 Eigenvalues --- 0.22698 0.22758 0.23412 0.23790 0.24112 Eigenvalues --- 0.24166 0.24638 0.24776 0.24950 0.25012 Eigenvalues --- 0.25195 0.25779 0.25837 0.26314 0.26930 Eigenvalues --- 0.27655 0.28409 0.29133 0.29582 0.30959 Eigenvalues --- 0.32233 0.32822 0.33403 0.34439 0.34489 Eigenvalues --- 0.34501 0.34544 0.34822 0.34960 0.35348 Eigenvalues --- 0.35398 0.35428 0.35468 0.35479 0.35543 Eigenvalues --- 0.35570 0.35647 0.35684 0.35987 0.36052 Eigenvalues --- 0.36239 0.41185 0.41821 0.42318 0.42449 Eigenvalues --- 0.42916 0.44203 0.44908 0.45589 0.46345 Eigenvalues --- 0.46641 0.46777 0.47314 0.47472 0.47581 Eigenvalues --- 0.47780 0.48770 0.49231 0.50186 0.51951 Eigenvalues --- 0.53102 0.54166 0.55966 0.56803 0.61219 Eigenvalues --- 0.64425 0.66237 1.26474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.60992141D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.89387910D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 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 0.000418 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.316706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718947 2.571736 2 9 0 -3.568845 -1.114892 1.743970 3 9 0 -7.012111 -1.112375 -1.424099 4 8 0 -0.871095 0.270634 -1.266931 5 7 0 -2.118261 2.042414 0.710906 6 7 0 1.546822 -1.022795 0.238432 7 7 0 -1.809874 2.736469 -0.406705 8 7 0 -3.471583 3.764266 0.718489 9 7 0 8.643720 0.965819 -1.664679 10 6 0 -1.558203 -0.216460 -0.142138 11 6 0 -0.888700 -1.568568 0.262960 12 6 0 -1.428092 0.804227 1.013355 13 6 0 -3.036805 -0.461673 -0.473979 14 6 0 -0.805893 -2.525806 -0.929210 15 6 0 0.475540 -1.388863 0.874216 16 6 0 -3.968698 -0.894949 0.470479 17 6 0 -3.518004 -0.261939 -1.770237 18 6 0 2.648909 -0.973427 1.062962 19 6 0 -5.305004 -1.120582 0.183572 20 6 0 -4.850691 -0.475107 -2.109723 21 6 0 -3.110365 2.667014 1.365018 22 6 0 2.401547 -1.319433 2.369133 23 6 0 -5.723644 -0.901297 -1.120661 24 6 0 3.943675 -0.566210 0.497769 25 6 0 -2.651677 3.757002 -0.358193 26 6 0 5.123762 -0.594094 1.256844 27 6 0 4.009836 -0.136013 -0.835987 28 6 0 6.332507 -0.201054 0.706622 29 6 0 5.213804 0.258740 -1.397608 30 6 0 6.385047 0.229437 -0.627721 31 6 0 7.630022 0.635262 -1.199685 32 1 0 -1.532174 -2.011899 1.029099 33 1 0 -0.368568 1.026914 1.163440 34 1 0 -1.846979 0.412223 1.940036 35 1 0 -0.149321 -2.116057 -1.698043 36 1 0 -1.796402 -2.689578 -1.361320 37 1 0 -0.407153 -3.491236 -0.606854 38 1 0 -1.060921 1.227234 -1.329388 39 1 0 -2.812351 0.062996 -2.526409 40 1 0 -5.990987 -1.455135 0.952527 41 1 0 -5.211075 -0.316708 -3.119866 42 1 0 -3.525318 2.297346 2.292415 43 1 0 3.084627 -1.357227 3.205624 44 1 0 -2.664908 4.518231 -1.126198 45 1 0 5.105322 -0.931522 2.287862 46 1 0 3.098921 -0.115258 -1.423538 47 1 0 7.238898 -0.227513 1.302005 48 1 0 5.253856 0.591205 -2.429522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617015 4.273531 6.296785 0.000000 5 N 5.082199 3.624914 6.201670 2.933678 0.000000 6 N 2.562475 5.333402 8.719368 3.128163 4.801206 7 N 5.938605 4.748933 6.550723 2.775182 1.351247 8 N 7.163037 4.986707 6.395909 4.786428 2.190048 9 N 9.353606 12.848929 15.794993 9.548465 11.073513 10 C 3.865667 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678646 2.966418 6.387160 2.407213 1.449454 13 C 5.018517 2.372564 4.138744 2.419783 2.918584 14 C 3.914553 4.095177 6.384344 2.817515 5.028015 15 C 1.750722 4.145912 7.837322 3.025205 4.304433 16 C 5.229345 1.352789 3.591526 3.737957 3.479946 17 C 6.259274 3.616596 3.612733 2.746467 3.664068 18 C 2.538468 6.256537 9.976979 4.400741 5.652005 19 C 6.534988 2.334336 2.344971 4.868162 4.520836 20 C 7.403643 4.111375 2.355404 4.135652 4.664765 21 C 5.965193 3.828396 6.106273 4.205249 1.342482 22 C 1.712682 6.006518 10.151278 5.143877 5.872002 23 C 7.496050 3.590946 1.340439 4.994202 5.001886 24 C 3.979873 7.634922 11.136478 5.195814 6.602834 25 C 7.080365 5.384759 6.622717 4.018835 2.089812 26 C 4.705029 8.721808 12.439272 6.561669 7.726326 27 C 4.975407 8.065407 11.080726 4.916763 6.685208 28 C 6.079800 9.997398 13.544346 7.483934 8.743491 29 C 6.293332 9.428219 12.302588 6.086313 7.834954 30 C 6.767834 10.320471 13.487718 7.284359 8.796878 31 C 8.192771 11.710797 14.747769 8.509199 10.032919 32 H 2.768925 2.337454 6.070999 3.304351 4.108795 33 H 3.281897 3.894370 7.443694 2.594454 2.073030 34 H 3.417214 2.309836 6.349834 3.355151 2.059582 35 H 4.381183 4.954083 6.941204 2.530437 5.193520 36 H 4.784087 3.906919 5.449324 3.102896 5.175854 37 H 3.818368 4.601053 7.067697 3.847416 5.940174 38 H 5.212743 4.606600 6.395265 0.977250 2.438296 39 H 6.468844 4.493978 4.498285 2.323333 3.857469 40 H 6.936274 2.570782 2.609316 5.841025 5.223911 41 H 8.359242 5.195278 2.598547 4.755393 5.459466 42 H 5.871456 3.456306 6.131590 4.880717 2.132128 43 H 2.447493 6.816439 11.110284 6.188814 6.697105 44 H 8.014259 6.386473 7.119736 4.612987 3.131045 45 H 4.436515 8.693136 12.674523 7.056861 7.969393 46 H 4.904956 7.449261 10.160080 3.991800 6.035759 47 H 6.779534 10.853114 14.536364 8.521711 9.646678 48 H 7.116724 9.908020 12.424452 6.242548 8.143488 6 7 8 9 10 6 N 0.000000 7 N 5.080913 0.000000 8 N 6.952035 2.254707 0.000000 9 N 7.611989 10.676859 12.660622 0.000000 10 C 3.230510 2.975420 4.499765 10.382444 0.000000 11 C 2.496044 4.453129 5.942887 10.050171 1.562221 12 C 3.576120 2.428145 3.608965 10.423021 1.547222 13 C 4.672475 3.426077 4.412434 11.827517 1.535093 14 C 3.026169 5.382614 7.027505 10.100868 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521880 4.314762 4.692218 12.926501 2.578009 17 C 5.501465 3.710442 4.733523 12.223995 2.548253 18 C 1.377274 5.983644 7.747569 6.865745 4.441291 19 C 6.852744 5.238436 5.244931 14.224486 3.868080 20 C 6.836810 4.739310 5.279489 13.578419 3.844315 21 C 6.047584 2.198887 1.323798 12.256901 3.604878 22 C 2.314830 6.472379 7.941176 7.775521 4.816914 23 C 7.397403 5.390796 5.497430 14.498387 4.333290 24 C 2.453697 6.695453 8.589982 5.395712 5.549998 25 C 6.389821 1.323809 1.353345 11.708270 4.126834 26 C 3.743720 7.869901 9.652206 4.833087 6.837281 27 C 2.829699 6.504188 8.579056 4.834629 5.611681 28 C 4.878241 8.727365 10.575636 3.510892 7.936242 29 C 4.214940 7.513527 9.602214 3.512208 6.903775 30 C 5.072153 8.572677 10.557483 2.592130 7.970561 31 C 6.467044 9.703377 11.692548 1.163215 9.288021 32 H 3.329219 4.968465 6.100972 10.939472 2.143845 33 H 2.953924 2.732269 4.161704 9.445809 2.160034 34 H 4.058648 3.303134 3.920166 11.106539 2.194103 35 H 2.796795 5.288857 7.173232 9.317544 2.830947 36 H 4.063806 5.509397 6.984550 11.065717 2.767572 37 H 3.259713 6.386861 7.986838 10.144093 3.502147 38 H 3.784312 1.920954 4.054827 9.713949 1.934193 39 H 5.275006 3.556060 4.966221 11.523855 2.708455 40 H 7.583892 6.074436 5.800372 15.062717 4.730981 41 H 7.579307 5.315195 5.866272 13.989917 4.713850 42 H 6.400686 3.228130 2.152204 12.865342 4.014450 43 H 3.358707 7.332353 8.683283 7.747252 5.836500 44 H 7.092522 2.103195 2.149898 11.865693 4.960894 45 H 4.107482 8.278573 9.903365 5.634069 7.128729 46 H 2.448425 5.767371 7.925308 5.654349 4.831256 47 H 5.844946 9.673942 11.445051 3.492674 8.914856 48 H 4.844076 7.654425 9.803651 3.495211 7.231085 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823894 4.489790 17 C 3.571332 3.640443 1.397044 3.631524 4.920517 18 C 3.675442 4.447972 5.911973 4.279520 2.220754 19 C 4.439678 4.407253 2.451788 4.843030 5.827835 20 C 4.745804 4.806714 2.442544 4.686082 6.173133 21 C 4.908205 2.534498 3.629876 6.126945 5.435967 22 C 3.914558 4.584126 6.196347 4.756267 2.439078 23 C 5.073100 5.090639 2.798316 5.182659 6.530477 24 C 4.940820 5.567748 7.048569 5.332419 3.584192 25 C 5.644077 3.478100 4.237800 6.573177 6.146400 26 C 6.171474 6.703833 8.343148 6.608415 4.731176 27 C 5.220685 5.820239 7.063445 5.376900 4.121368 28 C 7.362931 7.831448 9.446996 7.683565 5.978548 29 C 6.583092 7.086966 8.333345 6.649049 5.506989 30 C 7.545431 8.004290 9.448416 7.706613 6.308485 31 C 8.919912 9.326067 10.747610 9.012779 7.719117 32 H 1.094335 2.818092 2.631796 2.150944 2.107861 33 H 2.796055 1.093026 3.466485 4.146355 2.575296 34 H 2.766662 1.089895 2.829638 4.236561 3.126337 35 H 2.166094 4.185093 3.545826 1.090911 2.745137 36 H 2.172297 4.240449 2.699913 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408775 2.736467 3.782921 3.749739 39 H 3.760720 3.872406 2.130288 3.644011 4.947966 40 H 5.149923 5.091997 3.427693 5.618939 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937482 6.406008 5.621947 43 H 4.948865 5.462834 7.198154 5.796428 3.499114 44 H 6.491055 4.461079 5.036184 7.287881 6.982681 45 H 6.358801 6.879149 8.610618 6.916195 4.862348 46 H 4.567002 5.222811 6.218424 4.615483 3.712664 47 H 8.302764 8.732956 10.430677 8.659050 6.875664 48 H 7.045926 7.519788 8.582992 6.977625 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644541 6.823786 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771539 4.309844 6.820065 4.534108 4.997547 22 C 6.660714 7.300258 1.373678 8.012937 8.565512 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919247 7.804684 1.470268 9.270605 9.173232 25 C 4.905291 4.346984 7.245195 5.578931 5.080774 26 C 9.131359 9.162623 2.511250 10.497059 10.527945 27 C 8.120336 7.586637 2.481812 9.422056 8.958032 28 C 10.327249 10.157318 3.780533 11.685494 11.535632 29 C 9.441350 8.755252 3.761825 10.726043 10.116309 30 C 10.472360 9.980843 4.273642 11.795679 11.354934 31 C 11.817839 11.198616 5.702538 13.126740 12.563013 32 H 2.737934 3.852552 4.308252 3.967821 4.819386 33 H 4.139407 4.492944 3.621689 5.471771 5.749703 34 H 2.893093 4.124675 4.785635 4.170443 5.119589 35 H 4.558645 3.845906 4.093757 5.577860 4.996507 36 H 3.360811 3.004090 5.346318 4.142310 3.846124 37 H 4.537175 4.632409 4.297344 5.498520 5.576798 38 H 4.024717 2.906758 4.932452 5.080702 4.227203 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702267 4.801576 7.094405 4.392804 5.368605 43 H 7.579190 8.339879 2.219944 8.920466 9.591680 44 H 5.792388 4.898222 7.949050 6.362532 5.538808 45 H 9.254299 9.553965 2.745195 10.622554 10.893542 46 H 7.358428 6.627626 2.668642 8.615071 7.987282 47 H 11.258203 11.187082 4.656343 12.625290 12.564209 48 H 9.781317 8.837875 4.629392 11.011267 10.165685 21 22 23 24 25 21 C 0.000000 22 C 6.876132 0.000000 23 C 5.073526 8.852810 0.000000 24 C 7.808030 2.539194 9.807582 0.000000 25 C 2.089958 7.664435 5.631882 7.932307 0.000000 26 C 8.857052 3.028821 11.109145 1.403416 9.055265 27 C 7.962327 3.776225 9.767668 1.402980 7.730434 28 C 9.890760 4.412160 12.213929 2.425587 9.874998 29 C 9.095256 4.958605 11.002280 2.426154 8.670871 30 C 10.003781 5.220001 12.171358 2.803584 9.704573 31 C 11.227717 6.625273 13.442011 4.232498 10.778066 32 H 4.949318 4.213000 4.839764 5.688344 6.038052 33 H 3.201252 3.825256 6.132858 4.645062 3.870572 34 H 2.647805 4.607899 5.110943 6.047243 4.137262 35 H 6.405302 4.866566 5.734291 4.896554 6.523021 36 H 6.152438 5.780689 4.321931 6.396358 6.579981 37 H 7.008543 4.632713 5.936064 5.357768 7.591882 38 H 3.678724 5.670384 5.129834 5.621470 3.142204 39 H 4.691793 7.284380 3.373665 7.428691 4.286334 40 H 5.045814 8.512334 2.162479 9.984714 6.327349 41 H 5.781847 9.438569 2.145062 9.846775 5.547293 42 H 1.081159 6.943681 5.168466 8.197961 3.149534 43 H 7.613164 1.080621 9.823963 2.948924 8.471204 44 H 3.135537 8.483198 6.223117 8.494833 1.081424 45 H 9.016574 2.732668 11.352772 2.165018 9.442186 46 H 7.353388 4.039892 8.862689 2.146716 7.014181 47 H 10.746604 5.072575 13.204196 3.408813 10.791482 48 H 9.416353 5.900279 11.155545 3.409578 8.764138 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412599 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809076 6.140959 8.076903 7.520168 8.393512 33 H 5.727310 4.951821 6.827957 6.189663 7.032464 34 H 7.076062 6.504549 8.294662 7.811408 8.625141 35 H 6.233228 4.686396 7.173823 5.873077 7.024593 36 H 7.689896 6.364674 8.749189 7.605057 8.717507 37 H 6.515966 5.551560 7.614035 6.803144 7.744535 38 H 6.946663 5.273942 7.800520 6.349394 7.545222 39 H 8.816272 7.031314 9.703125 8.107508 9.392809 40 H 11.152203 10.244771 12.389580 11.576176 12.589726 41 H 11.226815 9.501261 12.161812 10.581844 11.873462 42 H 9.178203 8.513911 10.292397 9.702805 10.536545 43 H 2.922018 4.322268 4.257990 5.323016 5.301398 44 H 9.616555 8.142385 10.323970 8.960527 10.027160 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793916 0.000000 33 H 8.349562 3.256748 0.000000 34 H 9.986048 2.608692 1.779508 0.000000 35 H 8.266577 3.059483 4.256104 4.744457 0.000000 36 H 9.996908 2.498633 4.714386 4.530197 1.776284 37 H 9.054039 2.475975 4.852742 4.878191 1.774341 38 H 8.712046 4.034417 2.594931 3.459952 3.484899 39 H 10.541862 4.311110 4.529481 4.582907 3.539236 40 H 13.947533 4.494092 6.149524 4.651344 6.448830 41 H 13.018722 5.798438 6.603173 6.119730 5.557031 42 H 11.806731 4.913062 3.585199 2.548466 6.840997 43 H 6.636067 5.145941 4.666819 5.390121 5.922854 44 H 11.003111 6.969288 4.764968 5.189422 7.118214 45 H 4.581692 6.841641 5.921424 7.089508 6.700883 46 H 4.598290 5.573125 4.474427 6.004482 3.824870 47 H 2.675034 8.954900 7.711441 9.130691 8.194673 48 H 2.675932 8.049125 6.686618 8.339480 6.087581 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985394 4.818031 0.000000 39 H 3.156936 4.701301 2.419880 0.000000 40 H 4.946947 6.144639 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776332 2.500048 4.299844 42 H 6.419372 7.185847 4.509528 5.359263 4.685716 43 H 6.815907 5.592988 6.665683 8.345513 9.351620 44 H 7.263752 8.337790 3.666705 4.672414 7.145978 45 H 8.002567 6.731930 7.467748 9.319646 11.188626 46 H 5.531292 4.935257 4.372120 6.015916 9.490384 47 H 9.736104 8.529814 8.827656 10.759589 13.291315 48 H 7.849250 7.213561 6.441369 8.084064 11.919407 41 42 43 44 45 41 H 0.000000 42 H 6.242422 0.000000 43 H 10.483948 7.607971 0.000000 44 H 5.816726 4.166479 9.292085 0.000000 45 H 11.664028 9.214855 2.259806 10.086233 0.000000 46 H 8.483758 7.969285 4.792894 7.401308 4.297257 47 H 13.212219 11.100638 4.707228 11.247383 2.453506 48 H 10.526901 10.113431 6.344826 8.934596 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3884450624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3652 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000002616 -0.000001856 2 9 0.000000353 -0.000001880 -0.000000386 3 9 -0.000000213 0.000001219 0.000000284 4 8 -0.000000286 0.000001227 0.000000489 5 7 0.000000082 -0.000000810 0.000002549 6 7 0.000000192 -0.000000203 -0.000001349 7 7 -0.000000096 0.000000317 0.000003146 8 7 -0.000000011 -0.000000758 0.000004536 9 7 -0.000000274 0.000001931 -0.000000562 10 6 0.000000005 0.000000081 0.000000173 11 6 0.000000079 -0.000000330 -0.000001314 12 6 0.000000131 -0.000001033 0.000001192 13 6 -0.000000040 0.000000380 0.000000130 14 6 -0.000000085 0.000000874 -0.000002302 15 6 0.000000115 -0.000000901 -0.000001234 16 6 0.000000031 -0.000000640 -0.000000050 17 6 -0.000000316 0.000001657 0.000000476 18 6 0.000000113 -0.000001040 -0.000001391 19 6 0.000000142 -0.000000351 0.000000015 20 6 -0.000000390 0.000001967 0.000000526 21 6 0.000000192 -0.000001513 0.000003380 22 6 0.000000515 -0.000002324 -0.000001651 23 6 -0.000000200 0.000000975 0.000000144 24 6 0.000000140 -0.000000415 -0.000001201 25 6 -0.000000194 0.000000223 0.000004410 26 6 0.000000283 -0.000001188 -0.000001400 27 6 -0.000000161 0.000000967 -0.000000823 28 6 0.000000206 -0.000000575 -0.000001275 29 6 -0.000000271 0.000001581 -0.000000658 30 6 -0.000000115 0.000000794 -0.000000863 31 6 -0.000000333 0.000001365 -0.000000628 32 1 0.000000241 -0.000001081 -0.000001681 33 1 0.000000173 -0.000001194 0.000001189 34 1 0.000000370 -0.000002025 0.000000840 35 1 -0.000000246 0.000001692 -0.000002035 36 1 -0.000000171 0.000001308 -0.000002296 37 1 -0.000000022 0.000000591 -0.000003350 38 1 -0.000000253 0.000001286 0.000001537 39 1 -0.000000475 0.000002441 0.000000677 40 1 0.000000190 -0.000001147 -0.000000285 41 1 -0.000000563 0.000002980 0.000000731 42 1 0.000000372 -0.000002435 0.000003054 43 1 0.000000633 -0.000003186 -0.000001853 44 1 -0.000000320 0.000001024 0.000005134 45 1 0.000000431 -0.000002199 -0.000001819 46 1 -0.000000254 0.000001519 -0.000000592 47 1 0.000000233 -0.000001149 -0.000001485 48 1 -0.000000477 0.000002591 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005134 RMS 0.000001400 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 0.000000034 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 1.27D-11 DEPred=-1.32D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00065 0.00221 0.00258 0.00345 0.00497 Eigenvalues --- 0.00565 0.00976 0.01285 0.01493 0.01500 Eigenvalues --- 0.01800 0.01917 0.01958 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02158 0.02162 0.02176 Eigenvalues --- 0.02180 0.02190 0.02202 0.02215 0.02231 Eigenvalues --- 0.02241 0.02260 0.02268 0.02293 0.02467 Eigenvalues --- 0.02506 0.02699 0.02908 0.03883 0.04133 Eigenvalues --- 0.04829 0.04961 0.05424 0.05596 0.05685 Eigenvalues --- 0.05719 0.05883 0.06133 0.06648 0.06972 Eigenvalues --- 0.07434 0.08160 0.08521 0.09307 0.12259 Eigenvalues --- 0.14316 0.14781 0.15762 0.15971 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16006 0.16011 Eigenvalues --- 0.16050 0.16090 0.16128 0.16912 0.17392 Eigenvalues --- 0.17765 0.18805 0.20212 0.21883 0.22061 Eigenvalues --- 0.22639 0.22716 0.23428 0.23726 0.24130 Eigenvalues --- 0.24173 0.24643 0.24786 0.24949 0.25014 Eigenvalues --- 0.25202 0.25780 0.25834 0.26218 0.26911 Eigenvalues --- 0.27652 0.28384 0.29156 0.29580 0.30870 Eigenvalues --- 0.32181 0.32805 0.33644 0.34439 0.34490 Eigenvalues --- 0.34500 0.34543 0.34827 0.34975 0.35354 Eigenvalues --- 0.35398 0.35426 0.35465 0.35476 0.35537 Eigenvalues --- 0.35568 0.35641 0.35696 0.35985 0.36046 Eigenvalues --- 0.36292 0.41281 0.41878 0.42247 0.42391 Eigenvalues --- 0.42914 0.44017 0.44912 0.45582 0.46328 Eigenvalues --- 0.46637 0.46785 0.47300 0.47478 0.47574 Eigenvalues --- 0.47774 0.48773 0.49211 0.50147 0.51944 Eigenvalues --- 0.53091 0.54123 0.55930 0.56782 0.61321 Eigenvalues --- 0.64505 0.66393 1.26494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.02235722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33129 0.66871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13769 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.761911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718958 2.571740 2 9 0 -3.568844 -1.114874 1.743980 3 9 0 -7.012116 -1.112375 -1.424083 4 8 0 -0.871094 0.270615 -1.266940 5 7 0 -2.118249 2.042417 0.710884 6 7 0 1.546818 -1.022798 0.238438 7 7 0 -1.809860 2.736461 -0.406734 8 7 0 -3.471563 3.764275 0.718454 9 7 0 8.643706 0.965861 -1.664665 10 6 0 -1.558202 -0.216468 -0.142141 11 6 0 -0.888703 -1.568574 0.262969 12 6 0 -1.428085 0.804230 1.013343 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805899 -2.525822 -0.929194 15 6 0 0.475538 -1.388869 0.874222 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518006 -0.261955 -1.770236 18 6 0 2.648907 -0.973433 1.062965 19 6 0 -5.305006 -1.120572 0.183585 20 6 0 -4.850694 -0.475122 -2.109717 21 6 0 -3.110349 2.667027 1.364992 22 6 0 2.401549 -1.319444 2.369136 23 6 0 -5.723647 -0.901299 -1.120650 24 6 0 3.943671 -0.566210 0.497773 25 6 0 -2.651658 3.756997 -0.358229 26 6 0 5.123770 -0.594164 1.256825 27 6 0 4.009817 -0.135936 -0.835959 28 6 0 6.332513 -0.201113 0.706605 29 6 0 5.213783 0.258829 -1.397578 30 6 0 6.385038 0.229458 -0.627712 31 6 0 7.630011 0.635295 -1.199673 32 1 0 -1.532179 -2.011896 1.029110 33 1 0 -0.368559 1.026913 1.163423 34 1 0 -1.846972 0.412236 1.940029 35 1 0 -0.149324 -2.116082 -1.698030 36 1 0 -1.796409 -2.689594 -1.361303 37 1 0 -0.407163 -3.491251 -0.606830 38 1 0 -1.060916 1.227215 -1.329404 39 1 0 -2.812353 0.062970 -2.526412 40 1 0 -5.990989 -1.455116 0.952544 41 1 0 -5.211079 -0.316731 -3.119861 42 1 0 -3.525302 2.297370 2.292392 43 1 0 3.084629 -1.357235 3.205626 44 1 0 -2.664888 4.518220 -1.126242 45 1 0 5.105341 -0.931659 2.287820 46 1 0 3.098892 -0.115129 -1.423494 47 1 0 7.238915 -0.227626 1.301970 48 1 0 5.253823 0.591354 -2.429473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082213 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719366 3.128159 4.801194 7 N 5.938619 4.748934 6.550726 2.775182 1.351247 8 N 7.163052 4.986708 6.395913 4.786427 2.190048 9 N 9.353604 12.848918 15.794990 9.548454 11.073476 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678659 2.966419 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095180 6.384346 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965208 3.828397 6.106276 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143882 5.872008 23 C 7.496052 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634917 11.136476 5.195811 6.602820 25 C 7.080380 5.384760 6.622720 4.018834 2.089812 26 C 4.705028 8.721812 12.439274 6.561679 7.726348 27 C 4.975406 8.065390 11.080719 4.916739 6.685143 28 C 6.079799 9.997399 13.544348 7.483941 8.743502 29 C 6.293331 9.428201 12.302581 6.086291 7.834889 30 C 6.767833 10.320462 13.487715 7.284351 8.796849 31 C 8.192769 11.710787 14.747765 8.509190 10.032885 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281913 3.894370 7.443695 2.594455 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906924 5.449327 3.102893 5.175855 37 H 3.818357 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606601 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857470 40 H 6.936275 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871471 3.456307 6.131592 4.880717 2.132128 43 H 2.447494 6.816440 11.110285 6.188820 6.697112 44 H 8.014273 6.386474 7.119740 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056881 7.969449 46 H 4.904955 7.449234 10.160068 3.991754 6.035655 47 H 6.779533 10.853121 14.536369 8.521725 9.646709 48 H 7.116723 9.907995 12.424441 6.242513 8.143394 6 7 8 9 10 6 N 0.000000 7 N 5.080902 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676819 12.660573 0.000000 10 C 3.230505 2.975420 4.499765 10.382433 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422995 1.547222 13 C 4.672472 3.426078 4.412436 11.827508 1.535093 14 C 3.026173 5.382613 7.027505 10.100882 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521877 4.314763 4.692220 12.926493 2.578010 17 C 5.501463 3.710444 4.733525 12.223990 2.548253 18 C 1.377274 5.983639 7.747562 6.865744 4.441289 19 C 6.852741 5.238437 5.244934 14.224479 3.868080 20 C 6.836808 4.739313 5.279492 13.578415 3.844316 21 C 6.047573 2.198887 1.323798 12.256859 3.604878 22 C 2.314830 6.472386 7.941183 7.775519 4.816918 23 C 7.397401 5.390798 5.497433 14.498382 4.333290 24 C 2.453697 6.695438 8.589965 5.395712 5.549993 25 C 6.389809 1.323809 1.353345 11.708222 4.126834 26 C 3.743718 7.869925 9.652232 4.833087 6.837288 27 C 2.829703 6.504117 8.578980 4.834629 5.611658 28 C 4.878240 8.727377 10.575649 3.510892 7.936246 29 C 4.214942 7.513454 9.602133 3.512208 6.903753 30 C 5.072153 8.572646 10.557447 2.592130 7.970552 31 C 6.467045 9.703340 11.692505 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939474 2.143845 33 H 2.953910 2.732269 4.161704 9.445779 2.160034 34 H 4.058638 3.303134 3.920167 11.106513 2.194103 35 H 2.796798 5.288856 7.173232 9.317557 2.830947 36 H 4.063809 5.509397 6.984551 11.065730 2.767572 37 H 3.259720 6.386861 7.986838 10.144116 3.502147 38 H 3.784305 1.920953 4.054826 9.713928 1.934194 39 H 5.275004 3.556063 4.966223 11.523850 2.708455 40 H 7.583890 6.074437 5.800375 15.062709 4.730981 41 H 7.579306 5.315198 5.866276 13.989915 4.713850 42 H 6.400675 3.228130 2.152204 12.865301 4.014450 43 H 3.358708 7.332361 8.683291 7.747247 5.836504 44 H 7.092510 2.103195 2.149898 11.865641 4.960894 45 H 4.107476 8.278631 9.903434 5.634070 7.128746 46 H 2.448431 5.767254 7.925188 5.654349 4.831218 47 H 5.844943 9.673976 11.445090 3.492674 8.914867 48 H 4.844080 7.654317 9.803531 3.495211 7.231054 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629878 6.126945 5.435966 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940820 5.567736 7.048565 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146399 26 C 6.171471 6.703849 8.343154 6.608400 4.731174 27 C 5.220689 5.820190 7.063429 5.376929 4.121370 28 C 7.362929 7.831455 9.446999 7.683557 5.978547 29 C 6.583095 7.086918 8.333329 6.649077 5.506990 30 C 7.545432 8.004269 9.448409 7.706623 6.308485 31 C 8.919913 9.326043 10.747602 9.012791 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545829 1.090911 2.745136 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736468 3.782921 3.749740 39 H 3.760719 3.872406 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618942 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937483 6.406009 5.621946 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358793 6.879190 8.610630 6.916162 4.862343 46 H 4.567009 5.222731 6.218397 4.615536 3.712668 47 H 8.302761 8.732978 10.430685 8.659032 6.875662 48 H 7.045932 7.519720 8.582969 6.977668 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309845 6.820059 4.534109 4.997550 22 C 6.660715 7.300261 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804682 1.470268 9.270602 9.173231 25 C 4.905293 4.346987 7.245189 5.578934 5.080777 26 C 9.131363 9.162628 2.511249 10.497062 10.527949 27 C 8.120321 7.586625 2.481812 9.422044 8.958023 28 C 10.327251 10.157321 3.780532 11.685496 11.535636 29 C 9.441335 8.755240 3.761825 10.726031 10.116300 30 C 10.472353 9.980838 4.273642 11.795674 11.354931 31 C 11.817831 11.198611 5.702537 13.126734 12.563010 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785629 4.170443 5.119589 35 H 4.558648 3.845909 4.093756 5.577864 4.996510 36 H 3.360815 3.004090 5.346318 4.142314 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024718 2.906760 4.932451 5.080703 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702268 4.801577 7.094399 4.392806 5.368607 43 H 7.579191 8.339882 2.219944 8.920466 9.591682 44 H 5.792390 4.898225 7.949044 6.362534 5.538811 45 H 9.254310 9.553975 2.745193 10.622562 10.893549 46 H 7.358404 6.627604 2.668642 8.615052 7.987267 47 H 11.258209 11.187090 4.656342 12.625296 12.564216 48 H 9.781295 8.837857 4.629392 11.011250 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073529 8.852811 0.000000 24 C 7.808015 2.539193 9.807580 0.000000 25 C 2.089958 7.664442 5.631885 7.932291 0.000000 26 C 8.857075 3.028821 11.109148 1.403415 9.055291 27 C 7.962258 3.776222 9.767659 1.402980 7.730357 28 C 9.890771 4.412160 12.213932 2.425587 9.875011 29 C 9.095184 4.958602 11.002270 2.426154 8.670789 30 C 10.003749 5.219999 12.171354 2.803583 9.704537 31 C 11.227679 6.625271 13.442007 4.232498 10.778023 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201252 3.825263 6.132859 4.645048 3.870572 34 H 2.647805 4.607903 5.110943 6.047231 4.137262 35 H 6.405302 4.866562 5.734295 4.896556 6.523021 36 H 6.152439 5.780686 4.321934 6.396361 6.579980 37 H 7.008543 4.632707 5.936065 5.357776 7.591881 38 H 3.678723 5.670390 5.129835 5.621462 3.142203 39 H 4.691795 7.284383 3.373665 7.428690 4.286336 40 H 5.045816 8.512334 2.162479 9.984711 6.327351 41 H 5.781849 9.438571 2.145062 9.846775 5.547297 42 H 1.081159 6.943687 5.168468 8.197945 3.149533 43 H 7.613171 1.080622 9.823964 2.948922 8.471212 44 H 3.135537 8.483205 6.223120 8.494816 1.081424 45 H 9.016636 2.732670 11.352779 2.165018 9.442252 46 H 7.353280 4.039889 8.862673 2.146716 7.014056 47 H 10.746639 5.072575 13.204201 3.408813 10.791521 48 H 9.416249 5.900276 11.155531 3.409577 8.764016 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140963 8.076901 7.520173 8.393513 33 H 5.727329 4.951760 6.827965 6.189606 7.032438 34 H 7.076076 6.504504 8.294667 7.811363 8.625120 35 H 6.233212 4.686427 7.173813 5.873107 7.024602 36 H 7.689883 6.364700 8.749180 7.605083 8.717516 37 H 6.515945 5.551608 7.614023 6.803191 7.744553 38 H 6.946678 5.273898 7.800528 6.349351 7.545205 39 H 8.816278 7.031302 9.703130 8.107496 9.392805 40 H 11.152206 10.244760 12.389581 11.576164 12.589720 41 H 11.226819 9.501254 12.161815 10.581837 11.873461 42 H 9.178225 8.513846 10.292407 9.702738 10.536513 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616583 8.142304 10.323984 8.960440 10.027122 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349534 3.256749 0.000000 34 H 9.986024 2.608693 1.779508 0.000000 35 H 8.266589 3.059483 4.256102 4.744457 0.000000 36 H 9.996919 2.498634 4.714385 4.530198 1.776284 37 H 9.054060 2.475975 4.852741 4.878191 1.774342 38 H 8.712026 4.034416 2.594931 3.459951 3.484898 39 H 10.541858 4.311108 4.529481 4.582907 3.539238 40 H 13.947526 4.494091 6.149525 4.651345 6.448834 41 H 13.018720 5.798436 6.603174 6.119730 5.557034 42 H 11.806694 4.913063 3.585199 2.548467 6.840998 43 H 6.636062 5.145942 4.666826 5.390125 5.922850 44 H 11.003065 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921475 7.089546 6.700849 46 H 4.598290 5.573133 4.474329 6.004412 3.824931 47 H 2.675034 8.954896 7.711467 9.130710 8.194654 48 H 2.675931 8.049132 6.686538 8.339419 6.087628 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946952 6.144641 6.058697 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500048 4.299844 42 H 6.419374 7.185848 4.509527 5.359264 4.685718 43 H 6.815905 5.592983 6.665690 8.345516 9.351621 44 H 7.263751 8.337789 3.666704 4.672416 7.145980 45 H 8.002536 6.731880 7.467782 9.319657 11.188634 46 H 5.531339 4.935338 4.372041 6.015893 9.490367 47 H 9.736087 8.529787 8.827677 10.759598 13.291320 48 H 7.849291 7.213629 6.441303 8.084045 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607977 0.000000 44 H 5.816730 4.166479 9.292093 0.000000 45 H 11.664034 9.214914 2.259814 10.086301 0.000000 46 H 8.483745 7.969185 4.792889 7.401178 4.297256 47 H 13.212225 11.100671 4.707229 11.247425 2.453508 48 H 10.526891 10.113334 6.344820 8.934465 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888328717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2618 2188. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000527 -0.000002598 -0.000001778 2 9 0.000000362 -0.000001884 -0.000000350 3 9 -0.000000231 0.000001223 0.000000263 4 8 -0.000000240 0.000001223 0.000000527 5 7 -0.000000039 -0.000000751 0.000002641 6 7 0.000000052 -0.000000220 -0.000001253 7 7 -0.000000091 0.000000348 0.000003101 8 7 0.000000017 -0.000000949 0.000004655 9 7 -0.000000356 0.000001883 -0.000000526 10 6 -0.000000043 0.000000070 0.000000162 11 6 0.000000079 -0.000000313 -0.000001359 12 6 0.000000182 -0.000001135 0.000001170 13 6 -0.000000071 0.000000375 0.000000182 14 6 -0.000000094 0.000000908 -0.000002321 15 6 0.000000228 -0.000000888 -0.000001395 16 6 0.000000112 -0.000000594 -0.000000138 17 6 -0.000000296 0.000001667 0.000000508 18 6 0.000000204 -0.000001018 -0.000001410 19 6 0.000000062 -0.000000357 -0.000000059 20 6 -0.000000370 0.000001977 0.000000501 21 6 0.000000164 -0.000001448 0.000003351 22 6 0.000000464 -0.000002359 -0.000001637 23 6 -0.000000192 0.000000943 0.000000263 24 6 0.000000144 -0.000000409 -0.000001187 25 6 -0.000000135 0.000000272 0.000004325 26 6 0.000000255 -0.000001140 -0.000001435 27 6 -0.000000168 0.000000922 -0.000000815 28 6 0.000000124 -0.000000540 -0.000001292 29 6 -0.000000223 0.000001526 -0.000000618 30 6 -0.000000107 0.000000799 -0.000000872 31 6 -0.000000226 0.000001413 -0.000000685 32 1 0.000000248 -0.000001103 -0.000001650 33 1 0.000000197 -0.000001199 0.000001195 34 1 0.000000354 -0.000002021 0.000000836 35 1 -0.000000263 0.000001681 -0.000002007 36 1 -0.000000169 0.000001304 -0.000002289 37 1 -0.000000013 0.000000579 -0.000003358 38 1 -0.000000276 0.000001304 0.000001519 39 1 -0.000000471 0.000002451 0.000000670 40 1 0.000000221 -0.000001149 -0.000000274 41 1 -0.000000571 0.000002985 0.000000724 42 1 0.000000388 -0.000002415 0.000003008 43 1 0.000000635 -0.000003173 -0.000001852 44 1 -0.000000333 0.000001056 0.000005127 45 1 0.000000445 -0.000002179 -0.000001802 46 1 -0.000000268 0.000001493 -0.000000603 47 1 0.000000250 -0.000001128 -0.000001470 48 1 -0.000000471 0.000002569 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005127 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000021 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 62 DE= -1.64D-11 DEPred=-2.76D-11 R= 5.93D-01 Trust test= 5.93D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00060 0.00191 0.00272 0.00343 0.00510 Eigenvalues --- 0.00564 0.00976 0.01287 0.01488 0.01500 Eigenvalues --- 0.01799 0.01931 0.01957 0.02054 0.02063 Eigenvalues --- 0.02125 0.02133 0.02161 0.02163 0.02176 Eigenvalues --- 0.02181 0.02191 0.02203 0.02216 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02292 0.02471 Eigenvalues --- 0.02506 0.02703 0.02910 0.03888 0.04136 Eigenvalues --- 0.04865 0.04970 0.05427 0.05599 0.05686 Eigenvalues --- 0.05724 0.05865 0.06144 0.06657 0.06946 Eigenvalues --- 0.07447 0.08189 0.08531 0.09310 0.12329 Eigenvalues --- 0.14517 0.14980 0.15742 0.15969 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16006 0.16010 Eigenvalues --- 0.16033 0.16085 0.16129 0.16876 0.17429 Eigenvalues --- 0.17804 0.18814 0.20045 0.21926 0.22124 Eigenvalues --- 0.22699 0.22785 0.23401 0.23811 0.24105 Eigenvalues --- 0.24180 0.24643 0.24767 0.24951 0.25008 Eigenvalues --- 0.25194 0.25782 0.25828 0.26313 0.26923 Eigenvalues --- 0.27621 0.28400 0.29068 0.29581 0.30883 Eigenvalues --- 0.32273 0.32798 0.33374 0.34438 0.34478 Eigenvalues --- 0.34503 0.34541 0.34820 0.34941 0.35361 Eigenvalues --- 0.35400 0.35425 0.35461 0.35479 0.35546 Eigenvalues --- 0.35568 0.35644 0.35709 0.35959 0.36033 Eigenvalues --- 0.36257 0.41218 0.41866 0.42306 0.42443 Eigenvalues --- 0.42917 0.44169 0.44898 0.45583 0.46327 Eigenvalues --- 0.46579 0.46721 0.47281 0.47453 0.47571 Eigenvalues --- 0.47758 0.48803 0.49241 0.50151 0.51934 Eigenvalues --- 0.53105 0.54185 0.55960 0.56796 0.61026 Eigenvalues --- 0.64411 0.66277 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.84204446D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65528 0.34472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 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0.00000 0.00215 D80 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 -0.00000 0.00000 0.00000 3.13215 D84 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D85 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 -0.00000 0.00000 3.13908 D88 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D89 -3.05426 -0.00000 -0.00002 -0.00000 -0.00002 -3.05428 D90 0.08791 -0.00000 -0.00002 -0.00000 -0.00002 0.08789 D91 0.09129 -0.00000 -0.00002 -0.00000 -0.00002 0.09127 D92 -3.04972 -0.00000 -0.00002 -0.00000 -0.00002 -3.04974 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D95 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.141392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571735 2 9 0 -3.568843 -1.114875 1.743979 3 9 0 -7.012118 -1.112370 -1.424080 4 8 0 -0.871096 0.270615 -1.266942 5 7 0 -2.118246 2.042416 0.710887 6 7 0 1.546818 -1.022799 0.238435 7 7 0 -1.809860 2.736460 -0.406731 8 7 0 -3.471558 3.764275 0.718463 9 7 0 8.643706 0.965863 -1.664662 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568575 0.262964 12 6 0 -1.428082 0.804227 1.013343 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805900 -2.525822 -0.929201 15 6 0 0.475537 -1.388872 0.874218 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518008 -0.261952 -1.770235 18 6 0 2.648907 -0.973436 1.062963 19 6 0 -5.305006 -1.120570 0.183586 20 6 0 -4.850697 -0.475117 -2.109715 21 6 0 -3.110344 2.667026 1.364998 22 6 0 2.401548 -1.319451 2.369133 23 6 0 -5.723649 -0.901295 -1.120648 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651657 3.756997 -0.358223 26 6 0 5.123765 -0.594140 1.256833 27 6 0 4.009821 -0.135959 -0.835967 28 6 0 6.332508 -0.201088 0.706614 29 6 0 5.213787 0.258807 -1.397584 30 6 0 6.385038 0.229459 -0.627711 31 6 0 7.630011 0.635297 -1.199671 32 1 0 -1.532180 -2.011899 1.029105 33 1 0 -0.368557 1.026910 1.163422 34 1 0 -1.846968 0.412232 1.940028 35 1 0 -0.149324 -2.116080 -1.698036 36 1 0 -1.796409 -2.689591 -1.361311 37 1 0 -0.407164 -3.491251 -0.606838 38 1 0 -1.060917 1.227215 -1.329404 39 1 0 -2.812356 0.062973 -2.526412 40 1 0 -5.990989 -1.455114 0.952546 41 1 0 -5.211083 -0.316725 -3.119859 42 1 0 -3.525294 2.297367 2.292399 43 1 0 3.084628 -1.357246 3.205623 44 1 0 -2.664887 4.518221 -1.126235 45 1 0 5.105332 -0.931615 2.287835 46 1 0 3.098900 -0.115170 -1.423507 47 1 0 7.238906 -0.227582 1.301986 48 1 0 5.253831 0.591314 -2.429485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801192 7 N 5.938621 4.748932 6.550724 2.775182 1.351247 8 N 7.163052 4.986708 6.395914 4.786428 2.190048 9 N 9.353604 12.848916 15.794992 9.548456 11.073473 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976978 4.400743 5.651996 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828397 6.106277 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143884 5.872007 23 C 7.496050 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602816 25 C 7.080381 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721806 12.439273 6.561676 7.726332 27 C 4.975407 8.065392 11.080722 4.916746 6.685154 28 C 6.079800 9.997393 13.544347 7.483938 8.743487 29 C 6.293331 9.428202 12.302584 6.086296 7.834897 30 C 6.767833 10.320460 13.487717 7.284352 8.796846 31 C 8.192770 11.710785 14.747767 8.509191 10.032882 32 H 2.768924 2.337454 6.070996 3.304351 4.108796 33 H 3.281915 3.894370 7.443694 2.594455 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941212 2.530437 5.193520 36 H 4.784082 3.906927 5.449329 3.102891 5.175855 37 H 3.818356 4.601056 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871469 3.456307 6.131595 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188822 6.697112 44 H 8.014275 6.386473 7.119738 4.612986 3.131045 45 H 4.436514 8.693140 12.674525 7.056875 7.969424 46 H 4.904955 7.449240 10.160074 3.991767 6.035679 47 H 6.779534 10.853114 14.536367 8.521720 9.646688 48 H 7.116724 9.907999 12.424447 6.242521 8.143411 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611989 10.676818 12.660569 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422992 1.547222 13 C 4.672472 3.426077 4.412437 11.827509 1.535093 14 C 3.026174 5.382613 7.027506 10.100882 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926492 2.578010 17 C 5.501464 3.710443 4.733527 12.223992 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441289 19 C 6.852741 5.238435 5.244934 14.224479 3.868080 20 C 6.836809 4.739312 5.279494 13.578417 3.844316 21 C 6.047570 2.198887 1.323798 12.256854 3.604879 22 C 2.314830 6.472387 7.941181 7.775520 4.816918 23 C 7.397402 5.390796 5.497434 14.498383 4.333290 24 C 2.453698 6.695437 8.589961 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708221 4.126834 26 C 3.743719 7.869911 9.652212 4.833087 6.837284 27 C 2.829702 6.504131 8.578992 4.834629 5.611663 28 C 4.878241 8.727364 10.575630 3.510892 7.936242 29 C 4.214942 7.513466 9.602145 3.512208 6.903756 30 C 5.072153 8.572644 10.557442 2.592130 7.970551 31 C 6.467045 9.703339 11.692501 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939474 2.143845 33 H 2.953907 2.732269 4.161703 9.445775 2.160033 34 H 4.058635 3.303134 3.920167 11.106509 2.194103 35 H 2.796798 5.288856 7.173233 9.317558 2.830948 36 H 4.063810 5.509395 6.984552 11.065730 2.767571 37 H 3.259722 6.386860 7.986839 10.144117 3.502147 38 H 3.784305 1.920953 4.054827 9.713928 1.934193 39 H 5.275005 3.556062 4.966226 11.523853 2.708455 40 H 7.583890 6.074435 5.800374 15.062709 4.730981 41 H 7.579308 5.315197 5.866278 13.989918 4.713850 42 H 6.400672 3.228130 2.152204 12.865295 4.014451 43 H 3.358708 7.332363 8.683290 7.747249 5.836504 44 H 7.092509 2.103195 2.149898 11.865641 4.960894 45 H 4.107479 8.278608 9.903402 5.634070 7.128739 46 H 2.448429 5.767283 7.925216 5.654349 4.831227 47 H 5.844944 9.673956 11.445063 3.492674 8.914861 48 H 4.844079 7.654339 9.803553 3.495211 7.231060 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584129 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182663 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171473 6.703836 8.343151 6.608408 4.731174 27 C 5.220688 5.820197 7.063433 5.376923 4.121369 28 C 7.362930 7.831443 9.446997 7.683563 5.978547 29 C 6.583094 7.086923 8.333332 6.649072 5.506990 30 C 7.545432 8.004265 9.448410 7.706624 6.308485 31 C 8.919913 9.326040 10.747602 9.012791 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947968 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879171 8.610625 6.916175 4.862345 46 H 4.567007 5.222748 6.218405 4.615522 3.712666 47 H 8.302762 8.732962 10.430680 8.659041 6.875662 48 H 7.045930 7.519731 8.582975 6.977659 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820055 4.534110 4.997552 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346987 7.245187 5.578932 5.080777 26 C 9.131359 9.162627 2.511249 10.497059 10.527948 27 C 8.120323 7.586629 2.481812 9.422047 8.958027 28 C 10.327248 10.157320 3.780532 11.685493 11.535635 29 C 9.441338 8.755244 3.761825 10.726033 10.116304 30 C 10.472353 9.980840 4.273642 11.795674 11.354933 31 C 11.817830 11.198612 5.702537 13.126734 12.563012 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785625 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094394 4.392808 5.368610 43 H 7.579189 8.339882 2.219944 8.920464 9.591681 44 H 5.792388 4.898225 7.949043 6.362533 5.538811 45 H 9.254304 9.553972 2.745194 10.622557 10.893547 46 H 7.358411 6.627612 2.668642 8.615058 7.987273 47 H 11.258204 11.187087 4.656342 12.625291 12.564214 48 H 9.781300 8.837863 4.629392 11.011254 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073530 8.852809 0.000000 24 C 7.808010 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932288 0.000000 26 C 8.857056 3.028821 11.109147 1.403415 9.055274 27 C 7.962268 3.776223 9.767662 1.402980 7.730371 28 C 9.890753 4.412160 12.213930 2.425587 9.874996 29 C 9.095193 4.958603 11.002274 2.426154 8.670802 30 C 10.003744 5.219999 12.171355 2.803583 9.704535 31 C 11.227674 6.625272 13.442008 4.232498 10.778021 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645043 3.870572 34 H 2.647805 4.607900 5.110943 6.047226 4.137262 35 H 6.405303 4.866562 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357779 7.591881 38 H 3.678724 5.670392 5.129835 5.621463 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984710 6.327350 41 H 5.781852 9.438571 2.145062 9.846777 5.547297 42 H 1.081159 6.943682 5.168471 8.197939 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471213 44 H 3.135537 8.483205 6.223119 8.494815 1.081424 45 H 9.016606 2.732669 11.352775 2.165018 9.442224 46 H 7.353304 4.039890 8.862679 2.146716 7.014087 47 H 10.746613 5.072575 13.204199 3.408813 10.791496 48 H 9.416267 5.900278 11.155536 3.409577 8.764040 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520172 8.393513 33 H 5.727314 4.951768 6.827951 6.189612 7.032434 34 H 7.076062 6.504509 8.294655 7.811367 8.625115 35 H 6.233219 4.686421 7.173820 5.873102 7.024603 36 H 7.689889 6.364695 8.749186 7.605078 8.717517 37 H 6.515957 5.551599 7.614034 6.803183 7.744555 38 H 6.946671 5.273908 7.800522 6.349360 7.545206 39 H 8.816278 7.031307 9.703130 8.107501 9.392808 40 H 11.152202 10.244762 12.389578 11.576167 12.589720 41 H 11.226819 9.501259 12.161816 10.581842 11.873464 42 H 9.178205 8.513854 10.292389 9.702744 10.536507 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616566 8.142320 10.323969 8.960455 10.027121 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349530 3.256750 0.000000 34 H 9.986020 2.608694 1.779508 0.000000 35 H 8.266589 3.059483 4.256100 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054062 2.475975 4.852741 4.878191 1.774342 38 H 8.712027 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311107 4.529481 4.582908 3.539240 40 H 13.947526 4.494091 6.149525 4.651345 6.448837 41 H 13.018723 5.798434 6.603174 6.119731 5.557037 42 H 11.806687 4.913064 3.585198 2.548466 6.840999 43 H 6.636064 5.145942 4.666827 5.390123 5.922849 44 H 11.003064 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921452 7.089526 6.700861 46 H 4.598290 5.573131 4.474349 6.004426 3.824915 47 H 2.675034 8.954898 7.711448 9.130693 8.194663 48 H 2.675932 8.049130 6.686550 8.339428 6.087618 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946955 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665692 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002549 6.731901 7.467771 9.319655 11.188628 46 H 5.531326 4.935318 4.372062 6.015902 9.490372 47 H 9.736096 8.529803 8.827667 10.759596 13.291315 48 H 7.849281 7.213615 6.441318 8.084052 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816730 4.166479 9.292095 0.000000 45 H 11.664033 9.214883 2.259810 10.086273 0.000000 46 H 8.483752 7.969206 4.792891 7.401211 4.297257 47 H 13.212224 11.100644 4.707229 11.247401 2.453507 48 H 10.526897 10.113350 6.344822 8.934492 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888392405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3580 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000520 -0.000002585 -0.000001768 2 9 0.000000356 -0.000001885 -0.000000363 3 9 -0.000000235 0.000001221 0.000000258 4 8 -0.000000230 0.000001243 0.000000524 5 7 0.000000085 -0.000000797 0.000002520 6 7 0.000000072 -0.000000216 -0.000001203 7 7 -0.000000174 0.000000346 0.000003213 8 7 -0.000000004 -0.000000826 0.000004539 9 7 -0.000000370 0.000001890 -0.000000517 10 6 -0.000000023 0.000000100 0.000000164 11 6 0.000000108 -0.000000329 -0.000001339 12 6 0.000000174 -0.000001088 0.000001154 13 6 -0.000000071 0.000000369 0.000000202 14 6 -0.000000106 0.000000902 -0.000002311 15 6 0.000000208 -0.000000886 -0.000001424 16 6 0.000000125 -0.000000597 -0.000000095 17 6 -0.000000333 0.000001669 0.000000460 18 6 0.000000253 -0.000001022 -0.000001386 19 6 0.000000039 -0.000000356 -0.000000078 20 6 -0.000000372 0.000001973 0.000000507 21 6 0.000000199 -0.000001493 0.000003339 22 6 0.000000477 -0.000002341 -0.000001706 23 6 -0.000000166 0.000000948 0.000000253 24 6 0.000000104 -0.000000414 -0.000001209 25 6 -0.000000125 0.000000241 0.000004355 26 6 0.000000204 -0.000001156 -0.000001469 27 6 -0.000000174 0.000000921 -0.000000745 28 6 0.000000119 -0.000000600 -0.000001191 29 6 -0.000000363 0.000001540 -0.000000657 30 6 -0.000000180 0.000000771 -0.000000827 31 6 -0.000000036 0.000001465 -0.000000774 32 1 0.000000244 -0.000001109 -0.000001650 33 1 0.000000190 -0.000001212 0.000001195 34 1 0.000000345 -0.000002032 0.000000850 35 1 -0.000000255 0.000001687 -0.000002018 36 1 -0.000000176 0.000001302 -0.000002293 37 1 -0.000000012 0.000000577 -0.000003361 38 1 -0.000000282 0.000001284 0.000001526 39 1 -0.000000468 0.000002452 0.000000674 40 1 0.000000225 -0.000001149 -0.000000266 41 1 -0.000000565 0.000002981 0.000000736 42 1 0.000000351 -0.000002436 0.000003075 43 1 0.000000628 -0.000003173 -0.000001858 44 1 -0.000000340 0.000001047 0.000005149 45 1 0.000000461 -0.000002201 -0.000001808 46 1 -0.000000251 0.000001519 -0.000000598 47 1 0.000000278 -0.000001146 -0.000001481 48 1 -0.000000454 0.000002602 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000023 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 63 DE= 3.50D-11 DEPred=-5.14D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00062 0.00230 0.00268 0.00345 0.00496 Eigenvalues --- 0.00560 0.00975 0.01284 0.01495 0.01496 Eigenvalues --- 0.01800 0.01906 0.01960 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02157 0.02162 0.02176 Eigenvalues --- 0.02180 0.02190 0.02203 0.02215 0.02231 Eigenvalues --- 0.02241 0.02260 0.02268 0.02293 0.02469 Eigenvalues --- 0.02506 0.02696 0.02907 0.03883 0.04139 Eigenvalues --- 0.04816 0.04970 0.05429 0.05597 0.05687 Eigenvalues --- 0.05723 0.05870 0.06137 0.06655 0.06963 Eigenvalues --- 0.07421 0.08143 0.08528 0.09307 0.12240 Eigenvalues --- 0.14374 0.14758 0.15748 0.15971 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16035 0.16089 0.16124 0.16878 0.17408 Eigenvalues --- 0.17765 0.18786 0.20148 0.21896 0.22082 Eigenvalues --- 0.22660 0.22712 0.23405 0.23725 0.24114 Eigenvalues --- 0.24174 0.24636 0.24790 0.24952 0.25012 Eigenvalues --- 0.25177 0.25781 0.25836 0.26264 0.26921 Eigenvalues --- 0.27637 0.28408 0.29133 0.29582 0.30819 Eigenvalues --- 0.32201 0.32826 0.33637 0.34438 0.34484 Eigenvalues --- 0.34501 0.34542 0.34828 0.34932 0.35323 Eigenvalues --- 0.35398 0.35426 0.35466 0.35479 0.35539 Eigenvalues --- 0.35570 0.35648 0.35694 0.35974 0.36029 Eigenvalues --- 0.36299 0.41210 0.41840 0.42257 0.42384 Eigenvalues --- 0.42912 0.44062 0.44890 0.45582 0.46349 Eigenvalues --- 0.46635 0.46765 0.47294 0.47471 0.47571 Eigenvalues --- 0.47744 0.48795 0.49252 0.50220 0.51878 Eigenvalues --- 0.53096 0.54158 0.55938 0.56781 0.61188 Eigenvalues --- 0.64408 0.66447 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.03857748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45096 0.54904 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 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 0.00000 -0.00000 1.94160 A16 1.97172 0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 0.00000 0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 -0.00000 0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.459968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718959 2.571738 2 9 0 -3.568844 -1.114875 1.743979 3 9 0 -7.012116 -1.112374 -1.424083 4 8 0 -0.871095 0.270617 -1.266940 5 7 0 -2.118249 2.042417 0.710886 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809862 2.736461 -0.406731 8 7 0 -3.471564 3.764274 0.718460 9 7 0 8.643708 0.965857 -1.664665 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568573 0.262966 12 6 0 -1.428085 0.804229 1.013344 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805898 -2.525821 -0.929197 15 6 0 0.475538 -1.388869 0.874220 16 6 0 -3.968699 -0.894941 0.470486 17 6 0 -3.518007 -0.261953 -1.770236 18 6 0 2.648907 -0.973433 1.062965 19 6 0 -5.305006 -1.120572 0.183585 20 6 0 -4.850695 -0.475120 -2.109717 21 6 0 -3.110349 2.667025 1.364996 22 6 0 2.401548 -1.319444 2.369135 23 6 0 -5.723647 -0.901298 -1.120650 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651661 3.756997 -0.358224 26 6 0 5.123768 -0.594153 1.256828 27 6 0 4.009820 -0.135948 -0.835963 28 6 0 6.332512 -0.201102 0.706609 29 6 0 5.213786 0.258816 -1.397582 30 6 0 6.385039 0.229456 -0.627713 31 6 0 7.630012 0.635292 -1.199673 32 1 0 -1.532179 -2.011897 1.029108 33 1 0 -0.368559 1.026913 1.163424 34 1 0 -1.846971 0.412234 1.940029 35 1 0 -0.149324 -2.116079 -1.698033 36 1 0 -1.796408 -2.689592 -1.361307 37 1 0 -0.407162 -3.491249 -0.606834 38 1 0 -1.060917 1.227217 -1.329403 39 1 0 -2.812354 0.062972 -2.526412 40 1 0 -5.990989 -1.455116 0.952543 41 1 0 -5.211080 -0.316728 -3.119861 42 1 0 -3.525301 2.297367 2.292397 43 1 0 3.084629 -1.357236 3.205625 44 1 0 -2.664891 4.518221 -1.126236 45 1 0 5.105338 -0.931638 2.287827 46 1 0 3.098897 -0.115149 -1.423501 47 1 0 7.238911 -0.227606 1.301977 48 1 0 5.253828 0.591332 -2.429480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082212 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938618 4.748933 6.550724 2.775182 1.351247 8 N 7.163050 4.986707 6.395912 4.786428 2.190048 9 N 9.353604 12.848919 15.794991 9.548456 11.073480 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678658 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136476 5.195812 6.602820 25 C 7.080379 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561678 7.726342 27 C 4.975406 8.065392 11.080721 4.916743 6.685151 28 C 6.079799 9.997397 13.544348 7.483940 8.743498 29 C 6.293331 9.428203 12.302583 6.086294 7.834897 30 C 6.767833 10.320462 13.487716 7.284352 8.796851 31 C 8.192770 11.710788 14.747767 8.509191 10.032888 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281912 3.894370 7.443695 2.594455 2.073030 34 H 3.417225 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175855 37 H 3.818358 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606600 6.395266 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871468 3.456306 6.131593 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188820 6.697111 44 H 8.014272 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693145 12.674527 7.056878 7.969438 46 H 4.904955 7.449238 10.160071 3.991762 6.035670 47 H 6.779534 10.853118 14.536368 8.521723 9.646702 48 H 7.116723 9.907998 12.424444 6.242518 8.143406 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676824 12.660578 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422997 1.547222 13 C 4.672472 3.426078 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100881 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692219 12.926494 2.578010 17 C 5.501464 3.710444 4.733526 12.223991 2.548253 18 C 1.377274 5.983640 7.747562 6.865744 4.441289 19 C 6.852742 5.238436 5.244933 14.224480 3.868080 20 C 6.836809 4.739312 5.279493 13.578417 3.844316 21 C 6.047573 2.198887 1.323798 12.256863 3.604879 22 C 2.314830 6.472386 7.941182 7.775519 4.816917 23 C 7.397402 5.390797 5.497433 14.498383 4.333290 24 C 2.453697 6.695440 8.589966 5.395712 5.549993 25 C 6.389810 1.323809 1.353345 11.708228 4.126834 26 C 3.743718 7.869920 9.652226 4.833087 6.837287 27 C 2.829702 6.504128 8.578990 4.834629 5.611661 28 C 4.878240 8.727374 10.575644 3.510892 7.936245 29 C 4.214942 7.513464 9.602144 3.512208 6.903756 30 C 5.072153 8.572649 10.557450 2.592130 7.970553 31 C 6.467045 9.703345 11.692509 1.163215 9.288011 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445781 2.160033 34 H 4.058638 3.303134 3.920167 11.106514 2.194103 35 H 2.796798 5.288856 7.173233 9.317556 2.830947 36 H 4.063809 5.509396 6.984551 11.065729 2.767571 37 H 3.259720 6.386861 7.986838 10.144114 3.502147 38 H 3.784306 1.920954 4.054827 9.713931 1.934194 39 H 5.275004 3.556063 4.966224 11.523852 2.708455 40 H 7.583890 6.074436 5.800373 15.062710 4.730981 41 H 7.579307 5.315198 5.866276 13.989917 4.713850 42 H 6.400675 3.228130 2.152204 12.865303 4.014450 43 H 3.358708 7.332361 8.683290 7.747248 5.836504 44 H 7.092511 2.103195 2.149898 11.865648 4.960894 45 H 4.107477 8.278622 9.903421 5.634070 7.128743 46 H 2.448430 5.767271 7.925205 5.654349 4.831223 47 H 5.844944 9.673969 11.445081 3.492674 8.914865 48 H 4.844080 7.654332 9.803548 3.495211 7.231059 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435966 22 C 3.914558 4.584130 6.196349 4.756265 2.439079 23 C 5.073099 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703845 8.343153 6.608403 4.731174 27 C 5.220688 5.820196 7.063431 5.376926 4.121370 28 C 7.362930 7.831451 9.446999 7.683559 5.978547 29 C 6.583095 7.086923 8.333331 6.649074 5.506990 30 C 7.545432 8.004270 9.448410 7.706623 6.308485 31 C 8.919913 9.326045 10.747603 9.012790 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879182 8.610628 6.916168 4.862344 46 H 4.567008 5.222742 6.218402 4.615528 3.712667 47 H 8.302762 8.732973 10.430683 8.659035 6.875662 48 H 7.045931 7.519728 8.582973 6.977662 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771540 4.309846 6.820058 4.534109 4.997550 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245190 5.578932 5.080777 26 C 9.131361 9.162628 2.511249 10.497061 10.527949 27 C 8.120323 7.586627 2.481812 9.422046 8.958025 28 C 10.327250 10.157321 3.780532 11.685495 11.535636 29 C 9.441337 8.755242 3.761825 10.726033 10.116302 30 C 10.472354 9.980840 4.273642 11.795675 11.354932 31 C 11.817832 11.198612 5.702537 13.126735 12.563011 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346318 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024718 2.906759 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392806 5.368608 43 H 7.579190 8.339882 2.219944 8.920466 9.591681 44 H 5.792388 4.898224 7.949045 6.362533 5.538811 45 H 9.254307 9.553974 2.745193 10.622560 10.893548 46 H 7.358408 6.627608 2.668642 8.615056 7.987270 47 H 11.258207 11.187089 4.656342 12.625294 12.564215 48 H 9.781299 8.837860 4.629392 11.011253 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808015 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932292 0.000000 26 C 8.857069 3.028821 11.109148 1.403415 9.055286 27 C 7.962267 3.776223 9.767661 1.402980 7.730368 28 C 9.890766 4.412160 12.213931 2.425587 9.875008 29 C 9.095193 4.958602 11.002272 2.426154 8.670801 30 C 10.003751 5.219999 12.171355 2.803583 9.704541 31 C 11.227682 6.625272 13.442008 4.232498 10.778028 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825262 6.132859 4.645048 3.870572 34 H 2.647805 4.607901 5.110943 6.047230 4.137262 35 H 6.405303 4.866562 5.734296 4.896557 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357776 7.591881 38 H 3.678724 5.670390 5.129835 5.621464 3.142204 39 H 4.691796 7.284383 3.373665 7.428691 4.286337 40 H 5.045815 8.512333 2.162479 9.984711 6.327350 41 H 5.781850 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943684 5.168469 8.197945 3.149533 43 H 7.613169 1.080622 9.823963 2.948922 8.471211 44 H 3.135537 8.483205 6.223119 8.494819 1.081424 45 H 9.016624 2.732669 11.352777 2.165018 9.442241 46 H 7.353295 4.039889 8.862677 2.146716 7.014075 47 H 10.746630 5.072575 13.204201 3.408813 10.791513 48 H 9.416263 5.900277 11.155534 3.409577 8.764033 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076901 7.520172 8.393513 33 H 5.727324 4.951767 6.827961 6.189612 7.032439 34 H 7.076071 6.504509 8.294663 7.811368 8.625120 35 H 6.233215 4.686423 7.173816 5.873103 7.024601 36 H 7.689885 6.364697 8.749182 7.605080 8.717516 37 H 6.515949 5.551602 7.614027 6.803185 7.744552 38 H 6.946676 5.273905 7.800527 6.349357 7.545207 39 H 8.816278 7.031305 9.703130 8.107499 9.392807 40 H 11.152205 10.244762 12.389580 11.576166 12.589721 41 H 11.226819 9.501256 12.161815 10.581839 11.873462 42 H 9.178218 8.513854 10.292402 9.702745 10.536514 43 H 2.922019 4.322264 4.257989 5.323011 5.301394 44 H 9.616578 8.142316 10.323981 8.960452 10.027127 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349535 3.256749 0.000000 34 H 9.986025 2.608693 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530198 1.776284 37 H 9.054059 2.475975 4.852741 4.878190 1.774342 38 H 8.712029 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539238 40 H 13.947527 4.494091 6.149525 4.651345 6.448835 41 H 13.018722 5.798435 6.603174 6.119731 5.557035 42 H 11.806696 4.913063 3.585199 2.548466 6.840998 43 H 6.636063 5.145942 4.666825 5.390123 5.922850 44 H 11.003071 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841634 5.921465 7.089538 6.700854 46 H 4.598290 5.573132 4.474342 6.004421 3.824922 47 H 2.675034 8.954897 7.711461 9.130704 8.194657 48 H 2.675932 8.049131 6.686548 8.339426 6.087622 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359265 4.685718 43 H 6.815905 5.592983 6.665690 8.345516 9.351620 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002542 6.731889 7.467777 9.319656 11.188631 46 H 5.531332 4.935326 4.372053 6.015898 9.490370 47 H 9.736090 8.529793 8.827674 10.759597 13.291318 48 H 7.849285 7.213620 6.441313 8.084049 11.919393 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816730 4.166479 9.292093 0.000000 45 H 11.664034 9.214901 2.259812 10.086290 0.000000 46 H 8.483749 7.969198 4.792890 7.401198 4.297257 47 H 13.212225 11.100662 4.707229 11.247418 2.453507 48 H 10.526894 10.113346 6.344821 8.934484 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887986229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3429 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.62D-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 0.000000521 -0.000002606 -0.000001792 2 9 0.000000352 -0.000001880 -0.000000383 3 9 -0.000000231 0.000001222 0.000000265 4 8 -0.000000237 0.000001238 0.000000517 5 7 0.000000130 -0.000000858 0.000002535 6 7 0.000000086 -0.000000220 -0.000001213 7 7 -0.000000178 0.000000351 0.000003202 8 7 0.000000054 -0.000000796 0.000004468 9 7 -0.000000321 0.000001909 -0.000000539 10 6 -0.000000014 0.000000080 0.000000166 11 6 0.000000096 -0.000000309 -0.000001316 12 6 0.000000162 -0.000001070 0.000001162 13 6 -0.000000071 0.000000372 0.000000187 14 6 -0.000000099 0.000000891 -0.000002304 15 6 0.000000196 -0.000000890 -0.000001405 16 6 0.000000110 -0.000000614 -0.000000059 17 6 -0.000000333 0.000001667 0.000000459 18 6 0.000000215 -0.000001023 -0.000001379 19 6 0.000000072 -0.000000353 -0.000000053 20 6 -0.000000375 0.000001973 0.000000509 21 6 0.000000183 -0.000001474 0.000003339 22 6 0.000000488 -0.000002337 -0.000001707 23 6 -0.000000178 0.000000956 0.000000220 24 6 0.000000095 -0.000000418 -0.000001220 25 6 -0.000000206 0.000000276 0.000004403 26 6 0.000000267 -0.000001146 -0.000001466 27 6 -0.000000140 0.000000941 -0.000000791 28 6 0.000000146 -0.000000556 -0.000001300 29 6 -0.000000263 0.000001534 -0.000000603 30 6 -0.000000130 0.000000784 -0.000000848 31 6 -0.000000265 0.000001391 -0.000000669 32 1 0.000000246 -0.000001101 -0.000001662 33 1 0.000000186 -0.000001206 0.000001193 34 1 0.000000347 -0.000002035 0.000000853 35 1 -0.000000249 0.000001692 -0.000002026 36 1 -0.000000180 0.000001302 -0.000002297 37 1 -0.000000014 0.000000579 -0.000003360 38 1 -0.000000280 0.000001287 0.000001527 39 1 -0.000000466 0.000002451 0.000000673 40 1 0.000000216 -0.000001149 -0.000000270 41 1 -0.000000565 0.000002982 0.000000739 42 1 0.000000350 -0.000002448 0.000003091 43 1 0.000000633 -0.000003172 -0.000001850 44 1 -0.000000331 0.000001025 0.000005157 45 1 0.000000448 -0.000002187 -0.000001788 46 1 -0.000000254 0.000001499 -0.000000598 47 1 0.000000241 -0.000001129 -0.000001483 48 1 -0.000000463 0.000002575 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001399 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 0.000000009 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 64 DE= -5.64D-11 DEPred=-3.46D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00060 0.00208 0.00269 0.00341 0.00507 Eigenvalues --- 0.00568 0.00975 0.01283 0.01493 0.01499 Eigenvalues --- 0.01800 0.01928 0.01960 0.02054 0.02064 Eigenvalues --- 0.02125 0.02133 0.02161 0.02163 0.02175 Eigenvalues --- 0.02181 0.02191 0.02203 0.02216 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02293 0.02469 Eigenvalues --- 0.02506 0.02700 0.02909 0.03886 0.04129 Eigenvalues --- 0.04846 0.04972 0.05430 0.05598 0.05686 Eigenvalues --- 0.05731 0.05871 0.06150 0.06656 0.06969 Eigenvalues --- 0.07426 0.08182 0.08527 0.09310 0.12329 Eigenvalues --- 0.14483 0.14866 0.15747 0.15969 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16035 0.16088 0.16129 0.16884 0.17418 Eigenvalues --- 0.17793 0.18810 0.20132 0.21907 0.22081 Eigenvalues --- 0.22691 0.22735 0.23405 0.23798 0.24110 Eigenvalues --- 0.24151 0.24642 0.24777 0.24952 0.25012 Eigenvalues --- 0.25182 0.25787 0.25837 0.26296 0.26931 Eigenvalues --- 0.27674 0.28417 0.29137 0.29585 0.30916 Eigenvalues --- 0.32231 0.32807 0.33340 0.34438 0.34485 Eigenvalues --- 0.34499 0.34545 0.34824 0.34951 0.35334 Eigenvalues --- 0.35398 0.35428 0.35465 0.35479 0.35541 Eigenvalues --- 0.35571 0.35649 0.35688 0.35987 0.36042 Eigenvalues --- 0.36224 0.41163 0.41819 0.42303 0.42428 Eigenvalues --- 0.42914 0.44091 0.44903 0.45584 0.46356 Eigenvalues --- 0.46638 0.46767 0.47299 0.47470 0.47577 Eigenvalues --- 0.47759 0.48770 0.49257 0.50211 0.51920 Eigenvalues --- 0.53107 0.54173 0.55958 0.56801 0.61154 Eigenvalues --- 0.64424 0.66127 1.26402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.27615342D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.97940195D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 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0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 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 0.000007 0.000004 NO Predicted change in Energy=-2.980491D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718970 2.571735 2 9 0 -3.568842 -1.114874 1.743980 3 9 0 -7.012119 -1.112369 -1.424077 4 8 0 -0.871095 0.270613 -1.266943 5 7 0 -2.118244 2.042416 0.710885 6 7 0 1.546817 -1.022800 0.238435 7 7 0 -1.809858 2.736459 -0.406734 8 7 0 -3.471554 3.764277 0.718460 9 7 0 8.643704 0.965869 -1.664660 10 6 0 -1.558202 -0.216469 -0.142144 11 6 0 -0.888704 -1.568577 0.262964 12 6 0 -1.428081 0.804227 1.013341 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805901 -2.525823 -0.929200 15 6 0 0.475537 -1.388874 0.874218 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518009 -0.261953 -1.770235 18 6 0 2.648906 -0.973437 1.062964 19 6 0 -5.305007 -1.120569 0.183588 20 6 0 -4.850698 -0.475118 -2.109715 21 6 0 -3.110341 2.667027 1.364996 22 6 0 2.401547 -1.319454 2.369133 23 6 0 -5.723649 -0.901294 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651654 3.756997 -0.358226 26 6 0 5.123765 -0.594143 1.256832 27 6 0 4.009820 -0.135955 -0.835965 28 6 0 6.332508 -0.201090 0.706614 29 6 0 5.213785 0.258812 -1.397582 30 6 0 6.385037 0.229462 -0.627710 31 6 0 7.630009 0.635301 -1.199669 32 1 0 -1.532180 -2.011900 1.029105 33 1 0 -0.368555 1.026909 1.163420 34 1 0 -1.846967 0.412232 1.940027 35 1 0 -0.149325 -2.116083 -1.698035 36 1 0 -1.796410 -2.689593 -1.361310 37 1 0 -0.407166 -3.491253 -0.606837 38 1 0 -1.060916 1.227213 -1.329406 39 1 0 -2.812356 0.062971 -2.526412 40 1 0 -5.990989 -1.455111 0.952548 41 1 0 -5.211084 -0.316726 -3.119858 42 1 0 -3.525291 2.297370 2.292398 43 1 0 3.084628 -1.357249 3.205622 44 1 0 -2.664884 4.518220 -1.126238 45 1 0 5.105333 -0.931622 2.287833 46 1 0 3.098898 -0.115163 -1.423505 47 1 0 7.238906 -0.227586 1.301985 48 1 0 5.253828 0.591324 -2.429482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082216 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128160 4.801190 7 N 5.938622 4.748933 6.550724 2.775181 1.351247 8 N 7.163054 4.986709 6.395915 4.786429 2.190048 9 N 9.353604 12.848915 15.794991 9.548454 11.073468 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750721 4.145909 7.837322 3.025209 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828398 6.106279 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143885 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634913 11.136476 5.195812 6.602814 25 C 7.080383 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721805 12.439273 6.561676 7.726331 27 C 4.975406 8.065390 11.080722 4.916744 6.685148 28 C 6.079800 9.997393 13.544347 7.483938 8.743486 29 C 6.293331 9.428201 12.302584 6.086294 7.834891 30 C 6.767833 10.320458 13.487716 7.284351 8.796841 31 C 8.192770 11.710784 14.747767 8.509189 10.032877 32 H 2.768924 2.337454 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443694 2.594455 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941213 2.530437 5.193520 36 H 4.784081 3.906928 5.449330 3.102890 5.175855 37 H 3.818354 4.601056 7.067700 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871471 3.456309 6.131597 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188823 6.697113 44 H 8.014276 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693140 12.674525 7.056876 7.969425 46 H 4.904955 7.449238 10.160073 3.991764 6.035672 47 H 6.779534 10.853113 14.536367 8.521720 9.646687 48 H 7.116723 9.907997 12.424446 6.242519 8.143403 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676813 12.660562 0.000000 10 C 3.230504 2.975420 4.499766 10.382431 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422988 1.547222 13 C 4.672472 3.426077 4.412438 11.827508 1.535093 14 C 3.026175 5.382613 7.027507 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692222 12.926491 2.578010 17 C 5.501464 3.710443 4.733528 12.223991 2.548253 18 C 1.377274 5.983637 7.747557 6.865744 4.441288 19 C 6.852741 5.238436 5.244936 14.224478 3.868080 20 C 6.836809 4.739312 5.279496 13.578417 3.844316 21 C 6.047568 2.198887 1.323798 12.256848 3.604880 22 C 2.314830 6.472387 7.941181 7.775520 4.816918 23 C 7.397402 5.390796 5.497436 14.498383 4.333290 24 C 2.453697 6.695434 8.589958 5.395712 5.549992 25 C 6.389806 1.323809 1.353345 11.708214 4.126835 26 C 3.743719 7.869910 9.652211 4.833087 6.837284 27 C 2.829702 6.504125 8.578986 4.834629 5.611661 28 C 4.878240 8.727362 10.575628 3.510892 7.936241 29 C 4.214942 7.513459 9.602137 3.512208 6.903754 30 C 5.072153 8.572640 10.557437 2.592130 7.970550 31 C 6.467045 9.703335 11.692494 1.163215 9.288008 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953905 2.732270 4.161703 9.445771 2.160033 34 H 4.058633 3.303134 3.920167 11.106506 2.194103 35 H 2.796799 5.288855 7.173234 9.317559 2.830948 36 H 4.063810 5.509395 6.984553 11.065731 2.767571 37 H 3.259724 6.386860 7.986839 10.144120 3.502147 38 H 3.784304 1.920953 4.054827 9.713926 1.934193 39 H 5.275005 3.556062 4.966226 11.523852 2.708455 40 H 7.583889 6.074435 5.800376 15.062708 4.730981 41 H 7.579308 5.315197 5.866279 13.989918 4.713850 42 H 6.400670 3.228130 2.152204 12.865289 4.014452 43 H 3.358708 7.332364 8.683290 7.747249 5.836505 44 H 7.092508 2.103195 2.149898 11.865634 4.960894 45 H 4.107478 8.278610 9.903403 5.634070 7.128740 46 H 2.448429 5.767275 7.925207 5.654349 4.831224 47 H 5.844944 9.673955 11.445061 3.492674 8.914861 48 H 4.844079 7.654330 9.803543 3.495211 7.231058 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631526 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806714 2.442544 4.686085 6.173134 21 C 4.908206 2.534499 3.629880 6.126947 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048565 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146400 26 C 6.171473 6.703836 8.343150 6.608408 4.731174 27 C 5.220688 5.820193 7.063431 5.376926 4.121369 28 C 7.362930 7.831442 9.446996 7.683563 5.978547 29 C 6.583094 7.086919 8.333331 6.649075 5.506990 30 C 7.545432 8.004262 9.448409 7.706625 6.308485 31 C 8.919913 9.326037 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947968 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937487 6.406011 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358796 6.879172 8.610625 6.916174 4.862345 46 H 4.567007 5.222742 6.218403 4.615525 3.712666 47 H 8.302762 8.732962 10.430680 8.659041 6.875662 48 H 7.045930 7.519725 8.582973 6.977662 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771543 4.309849 6.820053 4.534112 4.997553 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905293 4.346988 7.245186 5.578933 5.080778 26 C 9.131358 9.162627 2.511249 10.497059 10.527949 27 C 8.120322 7.586629 2.481812 9.422046 8.958026 28 C 10.327247 10.157320 3.780532 11.685493 11.535635 29 C 9.441336 8.755243 3.761825 10.726032 10.116304 30 C 10.472352 9.980840 4.273642 11.795673 11.354933 31 C 11.817829 11.198612 5.702537 13.126733 12.563011 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119589 35 H 4.558651 3.845912 4.093758 5.577867 4.996514 36 H 3.360818 3.004089 5.346319 4.142318 3.846125 37 H 4.537178 4.632409 4.297349 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702272 4.801581 7.094392 4.392810 5.368612 43 H 7.579189 8.339883 2.219944 8.920464 9.591682 44 H 5.792389 4.898225 7.949042 6.362533 5.538811 45 H 9.254304 9.553973 2.745193 10.622557 10.893547 46 H 7.358409 6.627611 2.668642 8.615057 7.987273 47 H 11.258204 11.187087 4.656342 12.625291 12.564214 48 H 9.781298 8.837862 4.629392 11.011253 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073531 8.852809 0.000000 24 C 7.808007 2.539194 9.807580 0.000000 25 C 2.089958 7.664443 5.631885 7.932286 0.000000 26 C 8.857055 3.028821 11.109147 1.403415 9.055273 27 C 7.962262 3.776223 9.767661 1.402980 7.730365 28 C 9.890751 4.412160 12.213930 2.425587 9.874993 29 C 9.095186 4.958603 11.002273 2.426154 8.670795 30 C 10.003739 5.219999 12.171355 2.803583 9.704530 31 C 11.227668 6.625272 13.442008 4.232498 10.778015 32 H 4.949320 4.213000 4.839761 5.688345 6.038053 33 H 3.201251 3.825262 6.132859 4.645041 3.870572 34 H 2.647805 4.607900 5.110943 6.047225 4.137262 35 H 6.405304 4.866562 5.734299 4.896558 6.523021 36 H 6.152442 5.780686 4.321937 6.396363 6.579980 37 H 7.008545 4.632707 5.936066 5.357780 7.591882 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691798 7.284384 3.373665 7.428692 4.286337 40 H 5.045818 8.512331 2.162479 9.984709 6.327351 41 H 5.781853 9.438572 2.145062 9.846777 5.547298 42 H 1.081159 6.943682 5.168473 8.197936 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471214 44 H 3.135537 8.483206 6.223119 8.494812 1.081424 45 H 9.016607 2.732669 11.352775 2.165018 9.442225 46 H 7.353296 4.039890 8.862678 2.146716 7.014078 47 H 10.746612 5.072575 13.204199 3.408813 10.791495 48 H 9.416258 5.900277 11.155535 3.409577 8.764030 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520172 8.393513 33 H 5.727313 4.951763 6.827950 6.189606 7.032430 34 H 7.076062 6.504506 8.294654 7.811363 8.625112 35 H 6.233219 4.686423 7.173820 5.873104 7.024604 36 H 7.689889 6.364696 8.749186 7.605080 8.717518 37 H 6.515957 5.551602 7.614035 6.803187 7.744558 38 H 6.946672 5.273905 7.800522 6.349356 7.545204 39 H 8.816278 7.031307 9.703130 8.107500 9.392807 40 H 11.152202 10.244761 12.389577 11.576165 12.589719 41 H 11.226819 9.501258 12.161816 10.581842 11.873464 42 H 9.178203 8.513849 10.292386 9.702738 10.536502 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616566 8.142314 10.323967 8.960447 10.027115 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349526 3.256750 0.000000 34 H 9.986017 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054064 2.475975 4.852740 4.878191 1.774342 38 H 8.712025 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311107 4.529482 4.582908 3.539240 40 H 13.947525 4.494091 6.149525 4.651345 6.448838 41 H 13.018723 5.798434 6.603174 6.119730 5.557038 42 H 11.806682 4.913065 3.585198 2.548467 6.841000 43 H 6.636064 5.145941 4.666827 5.390123 5.922849 44 H 11.003058 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841636 5.921453 7.089527 6.700860 46 H 4.598290 5.573131 4.474342 6.004421 3.824918 47 H 2.675034 8.954898 7.711448 9.130693 8.194663 48 H 2.675932 8.049130 6.686544 8.339423 6.087621 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985390 4.818031 0.000000 39 H 3.156931 4.701300 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685722 43 H 6.815904 5.592982 6.665693 8.345518 9.351617 44 H 7.263750 8.337789 3.666704 4.672417 7.145979 45 H 8.002548 6.731899 7.467772 9.319656 11.188628 46 H 5.531329 4.935323 4.372057 6.015901 9.490371 47 H 9.736095 8.529803 8.827667 10.759597 13.291315 48 H 7.849284 7.213620 6.441313 8.084051 11.919393 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664034 9.214884 2.259811 10.086275 0.000000 46 H 8.483752 7.969199 4.792890 7.401202 4.297257 47 H 13.212225 11.100642 4.707229 11.247400 2.453507 48 H 10.526897 10.113341 6.344822 8.934481 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888747172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000002592 -0.000001733 2 9 0.000000348 -0.000001884 -0.000000391 3 9 -0.000000229 0.000001218 0.000000260 4 8 -0.000000230 0.000001214 0.000000526 5 7 0.000000136 -0.000000852 0.000002534 6 7 0.000000052 -0.000000229 -0.000001193 7 7 -0.000000131 0.000000385 0.000003136 8 7 0.000000090 -0.000000862 0.000004440 9 7 -0.000000338 0.000001898 -0.000000532 10 6 -0.000000004 0.000000091 0.000000128 11 6 0.000000117 -0.000000339 -0.000001319 12 6 0.000000173 -0.000001108 0.000001154 13 6 -0.000000058 0.000000380 0.000000211 14 6 -0.000000106 0.000000902 -0.000002308 15 6 0.000000254 -0.000000861 -0.000001468 16 6 0.000000124 -0.000000610 -0.000000028 17 6 -0.000000355 0.000001670 0.000000423 18 6 0.000000200 -0.000001028 -0.000001414 19 6 0.000000044 -0.000000358 -0.000000078 20 6 -0.000000367 0.000001975 0.000000512 21 6 0.000000089 -0.000001403 0.000003372 22 6 0.000000488 -0.000002338 -0.000001698 23 6 -0.000000171 0.000000954 0.000000233 24 6 0.000000089 -0.000000414 -0.000001201 25 6 -0.000000237 0.000000270 0.000004471 26 6 0.000000264 -0.000001149 -0.000001451 27 6 -0.000000152 0.000000940 -0.000000795 28 6 0.000000146 -0.000000557 -0.000001300 29 6 -0.000000261 0.000001543 -0.000000613 30 6 -0.000000128 0.000000782 -0.000000844 31 6 -0.000000229 0.000001404 -0.000000687 32 1 0.000000237 -0.000001104 -0.000001655 33 1 0.000000203 -0.000001203 0.000001196 34 1 0.000000336 -0.000002034 0.000000864 35 1 -0.000000253 0.000001689 -0.000002022 36 1 -0.000000179 0.000001302 -0.000002294 37 1 -0.000000014 0.000000583 -0.000003360 38 1 -0.000000292 0.000001298 0.000001533 39 1 -0.000000463 0.000002454 0.000000676 40 1 0.000000223 -0.000001152 -0.000000264 41 1 -0.000000563 0.000002982 0.000000741 42 1 0.000000359 -0.000002451 0.000003080 43 1 0.000000632 -0.000003173 -0.000001844 44 1 -0.000000323 0.000001017 0.000005158 45 1 0.000000451 -0.000002200 -0.000001798 46 1 -0.000000259 0.000001512 -0.000000597 47 1 0.000000248 -0.000001148 -0.000001480 48 1 -0.000000468 0.000002585 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001399 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 0.000000017 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 65 Trust test= 0.00D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00215 0.00263 0.00344 0.00503 Eigenvalues --- 0.00566 0.00976 0.01286 0.01495 0.01498 Eigenvalues --- 0.01800 0.01917 0.01963 0.02053 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02162 0.02176 Eigenvalues --- 0.02180 0.02190 0.02203 0.02215 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02469 Eigenvalues --- 0.02506 0.02695 0.02908 0.03884 0.04128 Eigenvalues --- 0.04837 0.04972 0.05428 0.05599 0.05687 Eigenvalues --- 0.05727 0.05871 0.06148 0.06659 0.06964 Eigenvalues --- 0.07424 0.08166 0.08526 0.09310 0.12304 Eigenvalues --- 0.14481 0.14815 0.15751 0.15970 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16039 0.16091 0.16127 0.16890 0.17421 Eigenvalues --- 0.17782 0.18801 0.20208 0.21904 0.22074 Eigenvalues --- 0.22686 0.22728 0.23411 0.23766 0.24120 Eigenvalues --- 0.24167 0.24645 0.24785 0.24951 0.25014 Eigenvalues --- 0.25179 0.25786 0.25840 0.26280 0.26928 Eigenvalues --- 0.27691 0.28400 0.29160 0.29582 0.30923 Eigenvalues --- 0.32260 0.32839 0.33562 0.34438 0.34486 Eigenvalues --- 0.34501 0.34545 0.34829 0.34957 0.35333 Eigenvalues --- 0.35398 0.35428 0.35468 0.35480 0.35539 Eigenvalues --- 0.35571 0.35652 0.35690 0.35991 0.36047 Eigenvalues --- 0.36289 0.41183 0.41830 0.42297 0.42426 Eigenvalues --- 0.42913 0.44111 0.44927 0.45588 0.46359 Eigenvalues --- 0.46638 0.46771 0.47303 0.47475 0.47575 Eigenvalues --- 0.47754 0.48763 0.49271 0.50234 0.51945 Eigenvalues --- 0.53105 0.54168 0.55953 0.56795 0.61235 Eigenvalues --- 0.64416 0.66314 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.08899601D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.09680667D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30839 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 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2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D4 3.13372 0.00000 0.00000 -0.00001 -0.00001 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71981 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D9 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 -0.00000 0.00000 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0.00000 0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D30 -0.91718 -0.00000 0.00000 -0.00000 -0.00000 -0.91719 D31 1.25162 -0.00000 0.00000 -0.00001 -0.00001 1.25162 D32 -2.98316 0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00000 -0.00000 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00000 -0.00000 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17901 -0.00000 0.00000 -0.00000 -0.00000 1.17901 D37 -2.93536 -0.00000 0.00000 -0.00001 -0.00001 -2.93537 D38 -0.88697 0.00000 0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 -0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 -0.00000 0.00000 -0.00000 -0.00000 -3.09521 D49 0.05236 -0.00000 0.00000 0.00000 0.00000 0.05236 D50 1.12805 0.00000 0.00000 -0.00000 -0.00000 1.12805 D51 -2.00756 0.00000 0.00000 0.00000 0.00000 -2.00756 D52 -0.98448 -0.00000 0.00000 -0.00000 -0.00000 -0.98448 D53 2.16309 -0.00000 0.00000 0.00000 0.00000 2.16309 D54 1.12694 0.00000 0.00000 -0.00000 -0.00000 1.12693 D55 -0.97573 0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 -0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 -0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93477 0.00000 0.00000 -0.00001 -0.00001 1.93477 D64 -1.23770 0.00000 0.00000 -0.00001 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-3.14112 D83 3.13215 -0.00000 0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D88 0.00155 0.00000 0.00000 0.00001 0.00001 0.00156 D89 -3.05428 0.00000 0.00000 0.00008 0.00008 -3.05420 D90 0.08789 0.00000 0.00000 0.00008 0.00008 0.08797 D91 0.09127 0.00000 0.00000 0.00008 0.00008 0.09135 D92 -3.04974 0.00000 0.00000 0.00008 0.00008 -3.04966 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00001 0.00001 0.01135 D103 0.00402 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13082 D105 3.13781 0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 -0.00001 -0.00001 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.455620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748486 -1.718937 2.571752 2 9 0 -3.568848 -1.114867 1.743983 3 9 0 -7.012111 -1.112388 -1.424089 4 8 0 -0.871092 0.270611 -1.266936 5 7 0 -2.118252 2.042421 0.710877 6 7 0 1.546819 -1.022797 0.238443 7 7 0 -1.809859 2.736462 -0.406741 8 7 0 -3.471574 3.764273 0.718432 9 7 0 8.643706 0.965858 -1.664669 10 6 0 -1.558202 -0.216467 -0.142137 11 6 0 -0.888702 -1.568571 0.262980 12 6 0 -1.428088 0.804236 1.013343 13 6 0 -3.036804 -0.461681 -0.473975 14 6 0 -0.805898 -2.525825 -0.929178 15 6 0 0.475539 -1.388861 0.874232 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518002 -0.261963 -1.770236 18 6 0 2.648909 -0.973428 1.062969 19 6 0 -5.305006 -1.120575 0.183583 20 6 0 -4.850689 -0.475134 -2.109720 21 6 0 -3.110360 2.667029 1.364976 22 6 0 2.401551 -1.319427 2.369143 23 6 0 -5.723643 -0.901308 -1.120653 24 6 0 3.943672 -0.566210 0.497773 25 6 0 -2.651662 3.756995 -0.358246 26 6 0 5.123783 -0.594224 1.256805 27 6 0 4.009806 -0.135879 -0.835941 28 6 0 6.332525 -0.201173 0.706585 29 6 0 5.213771 0.258885 -1.397561 30 6 0 6.385038 0.229457 -0.627715 31 6 0 7.630011 0.635293 -1.199677 32 1 0 -1.532178 -2.011889 1.029124 33 1 0 -0.368563 1.026921 1.163424 34 1 0 -1.846976 0.412245 1.940030 35 1 0 -0.149325 -2.116088 -1.698017 36 1 0 -1.796407 -2.689602 -1.361285 37 1 0 -0.407158 -3.491251 -0.606809 38 1 0 -1.060914 1.227211 -1.329404 39 1 0 -2.812348 0.062959 -2.526412 40 1 0 -5.990990 -1.455116 0.952542 41 1 0 -5.211071 -0.316748 -3.119866 42 1 0 -3.525317 2.297373 2.292375 43 1 0 3.084632 -1.357206 3.205634 44 1 0 -2.664889 4.518215 -1.126261 45 1 0 5.105363 -0.931770 2.287784 46 1 0 3.098873 -0.115028 -1.423461 47 1 0 7.238936 -0.227733 1.301934 48 1 0 5.253803 0.591456 -2.429442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437283 0.000000 3 F 8.749944 4.678969 0.000000 4 O 4.617020 4.273531 6.296784 0.000000 5 N 5.082211 3.624914 6.201673 2.933677 0.000000 6 N 2.562475 5.333402 8.719365 3.128157 4.801198 7 N 5.938614 4.748935 6.550730 2.775182 1.351247 8 N 7.163051 4.986705 6.395907 4.786425 2.190048 9 N 9.353603 12.848922 15.794986 9.548452 11.073479 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678657 2.966419 6.387162 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914549 4.095178 6.384342 2.817515 5.028015 15 C 1.750722 4.145914 7.837322 3.025205 4.304432 16 C 5.229352 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256539 9.976977 4.400739 5.652003 19 C 6.534994 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965208 3.828393 6.106271 4.205246 1.342482 22 C 1.712683 6.006524 10.151281 5.143879 5.872009 23 C 7.496055 3.590946 1.340439 4.994201 5.001889 24 C 3.979872 7.634921 11.136474 5.195809 6.602825 25 C 7.080377 5.384759 6.622721 4.018833 2.089812 26 C 4.705028 8.721825 12.439277 6.561687 7.726384 27 C 4.975405 8.065384 11.080711 4.916723 6.685114 28 C 6.079799 9.997411 13.544350 7.483948 8.743533 29 C 6.293330 9.428196 12.302573 6.086277 7.834863 30 C 6.767832 10.320465 13.487712 7.284348 8.796853 31 C 8.192768 11.710791 14.747762 8.509187 10.032889 32 H 2.768927 2.337455 6.070998 3.304351 4.108795 33 H 3.281909 3.894371 7.443695 2.594454 2.073030 34 H 3.417226 2.309837 6.349837 3.355151 2.059583 35 H 4.381179 4.954084 6.941202 2.530437 5.193519 36 H 4.784084 3.906920 5.449322 3.102897 5.175855 37 H 3.818359 4.601055 7.067696 3.847416 5.940174 38 H 5.212748 4.606601 6.395267 0.977250 2.438294 39 H 6.468847 4.493978 4.498285 2.323332 3.857470 40 H 6.936280 2.570782 2.609315 5.841025 5.223913 41 H 8.359245 5.195278 2.598547 4.755392 5.459469 42 H 5.871473 3.456300 6.131583 4.880714 2.132128 43 H 2.447495 6.816446 11.110287 6.188815 6.697110 44 H 8.014269 6.386474 7.119742 4.612985 3.131045 45 H 4.436512 8.693168 12.674533 7.056896 7.969508 46 H 4.904954 7.449220 10.160055 3.991722 6.035593 47 H 6.779533 10.853138 14.536374 8.521737 9.646757 48 H 7.116722 9.907985 12.424430 6.242491 8.143347 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952028 2.254707 0.000000 9 N 7.611990 10.676818 12.660580 0.000000 10 C 3.230505 2.975422 4.499762 10.382433 0.000000 11 C 2.496044 4.453129 5.942885 10.050172 1.562221 12 C 3.576113 2.428145 3.608965 10.422998 1.547222 13 C 4.672471 3.426081 4.412431 11.827507 1.535093 14 C 3.026171 5.382615 7.027502 10.100881 2.553142 15 C 1.298411 4.886944 6.492978 8.871847 2.558049 16 C 5.521878 4.314766 4.692215 12.926493 2.578010 17 C 5.501461 3.710448 4.733519 12.223985 2.548253 18 C 1.377274 5.983640 7.747569 6.865744 4.441290 19 C 6.852742 5.238441 5.244929 14.224478 3.868080 20 C 6.836805 4.739317 5.279486 13.578410 3.844315 21 C 6.047578 2.198887 1.323798 12.256867 3.604876 22 C 2.314830 6.472383 7.941187 7.775517 4.816918 23 C 7.397400 5.390802 5.497427 14.498379 4.333290 24 C 2.453697 6.695440 8.589974 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708224 4.126834 26 C 3.743716 7.869958 9.652279 4.833087 6.837299 27 C 2.829705 6.504081 8.578946 4.834629 5.611646 28 C 4.878238 8.727406 10.575692 3.510892 7.936255 29 C 4.214945 7.513421 9.602103 3.512208 6.903743 30 C 5.072153 8.572645 10.557454 2.592131 7.970552 31 C 6.467045 9.703340 11.692512 1.163215 9.288010 32 H 3.329220 4.968466 6.100970 10.939475 2.143845 33 H 2.953916 2.732267 4.161705 9.445783 2.160034 34 H 4.058643 3.303134 3.920167 11.106518 2.194103 35 H 2.796796 5.288857 7.173229 9.317558 2.830946 36 H 4.063807 5.509401 6.984548 11.065730 2.767573 37 H 3.259715 6.386862 7.986835 10.144113 3.502147 38 H 3.784303 1.920954 4.054824 9.713925 1.934193 39 H 5.275000 3.556066 4.966218 11.523844 2.708455 40 H 7.583891 6.074441 5.800370 15.062710 4.730981 41 H 7.579302 5.315203 5.866270 13.989908 4.713850 42 H 6.400682 3.228130 2.152204 12.865312 4.014446 43 H 3.358708 7.332354 8.683292 7.747244 5.836503 44 H 7.092511 2.103195 2.149898 11.865641 4.960894 45 H 4.107471 8.278689 9.903511 5.634071 7.128764 46 H 2.448437 5.767180 7.925115 5.654349 4.831193 47 H 5.844941 9.674023 11.445156 3.492674 8.914881 48 H 4.844084 7.654259 9.803472 3.495211 7.231038 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823894 4.489790 17 C 3.571331 3.640444 1.397044 3.631523 4.920516 18 C 3.675442 4.447972 5.911972 4.279518 2.220753 19 C 4.439678 4.407254 2.451788 4.843030 5.827835 20 C 4.745803 4.806715 2.442544 4.686081 6.173132 21 C 4.908203 2.534499 3.629872 6.126942 5.435967 22 C 3.914558 4.584133 6.196350 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182658 6.530477 24 C 4.940820 5.567741 7.048565 5.332420 3.584191 25 C 5.644076 3.478100 4.237800 6.573176 6.146399 26 C 6.171468 6.703877 8.343161 6.608382 4.731171 27 C 5.220691 5.820169 7.063419 5.376945 4.121372 28 C 7.362927 7.831479 9.447006 7.683542 5.978545 29 C 6.583098 7.086900 8.333320 6.649091 5.506992 30 C 7.545432 8.004273 9.448408 7.706622 6.308485 31 C 8.919913 9.326047 10.747601 9.012790 7.719117 32 H 1.094335 2.818092 2.631796 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766662 1.089895 2.829639 4.236562 3.126337 35 H 2.166094 4.185092 3.545825 1.090911 2.745137 36 H 2.172297 4.240450 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718948 38 H 3.222071 2.408773 2.736468 3.782922 3.749737 39 H 3.760719 3.872407 2.130288 3.644010 4.947965 40 H 5.149923 5.091998 3.427693 5.618939 6.467342 41 H 5.629705 5.714104 3.427708 5.393022 7.031342 42 H 5.100559 2.874674 3.937476 6.406004 5.621948 43 H 4.948866 5.462839 7.198157 5.796426 3.499115 44 H 6.491054 4.461079 5.036185 7.287880 6.982679 45 H 6.358786 6.879236 8.610643 6.916130 4.862338 46 H 4.567015 5.222685 6.218378 4.615571 3.712671 47 H 8.302757 8.733015 10.430696 8.659009 6.875659 48 H 7.045936 7.519688 8.582954 6.977693 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644542 6.823784 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758916 1.391670 8.158322 2.425333 0.000000 21 C 3.771536 4.309840 6.820067 4.534104 4.997544 22 C 6.660718 7.300260 1.373678 8.012941 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919245 7.804679 1.470267 9.270603 9.173228 25 C 4.905292 4.346986 7.245192 5.578934 5.080777 26 C 9.131372 9.162631 2.511248 10.497070 10.527951 27 C 8.120313 7.586613 2.481812 9.422037 8.958012 28 C 10.327259 10.157324 3.780532 11.685502 11.535636 29 C 9.441329 8.755229 3.761825 10.726024 10.116289 30 C 10.472354 9.980834 4.273641 11.795674 11.354926 31 C 11.817831 11.198607 5.702537 13.126733 12.563005 32 H 2.737934 3.852551 4.308252 3.967821 4.819385 33 H 4.139408 4.492945 3.621688 5.471772 5.749704 34 H 2.893095 4.124677 4.785635 4.170445 5.119591 35 H 4.558644 3.845904 4.093755 5.577859 4.996504 36 H 3.360812 3.004090 5.346316 4.142309 3.846122 37 H 4.537177 4.632409 4.297341 5.498521 5.576797 38 H 4.024718 2.906761 4.932448 5.080703 4.227206 39 H 3.352034 1.084124 6.616879 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165868 8.927857 3.401138 1.084138 42 H 3.702259 4.801569 7.094409 4.392796 5.368598 43 H 7.579195 8.339881 2.219944 8.920471 9.591681 44 H 5.792390 4.898225 7.949045 6.362535 5.538812 45 H 9.254324 9.553983 2.745191 10.622574 10.893554 46 H 7.358389 6.627585 2.668643 8.615039 7.987250 47 H 11.258222 11.187096 4.656341 12.625306 12.564220 48 H 9.781283 8.837841 4.629392 11.011239 10.165657 21 22 23 24 25 21 C 0.000000 22 C 6.876143 0.000000 23 C 5.073523 8.852812 0.000000 24 C 7.808024 2.539193 9.807578 0.000000 25 C 2.089958 7.664442 5.631885 7.932295 0.000000 26 C 8.857120 3.028822 11.109152 1.403415 9.055332 27 C 7.962229 3.776220 9.767650 1.402980 7.730319 28 C 9.890811 4.412160 12.213935 2.425587 9.875048 29 C 9.095159 4.958600 11.002262 2.426154 8.670755 30 C 10.003757 5.219997 12.171351 2.803583 9.704540 31 C 11.227687 6.625269 13.442004 4.232497 10.778025 32 H 4.949316 4.213002 4.839764 5.688345 6.038051 33 H 3.201254 3.825263 6.132860 4.645055 3.870572 34 H 2.647806 4.607907 5.110945 6.047238 4.137262 35 H 6.405299 4.866562 5.734288 4.896554 6.523019 36 H 6.152435 5.780686 4.321930 6.396359 6.579982 37 H 7.008541 4.632705 5.936064 5.357770 7.591881 38 H 3.678721 5.670386 5.129837 5.621460 3.142202 39 H 4.691790 7.284380 3.373665 7.428685 4.286335 40 H 5.045811 8.512339 2.162479 9.984713 6.327352 41 H 5.781844 9.438570 2.145062 9.846770 5.547297 42 H 1.081159 6.943695 5.168459 8.197957 3.149534 43 H 7.613174 1.080622 9.823966 2.948921 8.471208 44 H 3.135537 8.483203 6.223122 8.494819 1.081424 45 H 9.016708 2.732672 11.352786 2.165017 9.442321 46 H 7.353216 4.039886 8.862659 2.146716 7.013979 47 H 10.746699 5.072576 13.204208 3.408813 10.791579 48 H 9.416200 5.900274 11.155518 3.409577 8.763952 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809070 6.140967 8.076899 7.520176 8.393513 33 H 5.727363 4.951736 6.827994 6.189586 7.032443 34 H 7.076104 6.504487 8.294692 7.811349 8.625125 35 H 6.233194 4.686446 7.173799 5.873123 7.024602 36 H 7.689866 6.364715 8.749166 7.605097 8.717516 37 H 6.515914 5.551630 7.613998 6.803210 7.744549 38 H 6.946695 5.273872 7.800543 6.349328 7.545202 39 H 8.816280 7.031288 9.703130 8.107483 9.392800 40 H 11.152214 10.244754 12.389589 11.576159 12.589721 41 H 11.226818 9.501243 12.161813 10.581826 11.873454 42 H 9.178271 8.513822 10.292449 9.702717 10.536524 43 H 2.922022 4.322258 4.257989 5.323005 5.301391 44 H 9.616623 8.142263 10.324021 8.960401 10.027122 45 H 1.084986 3.404607 2.130703 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349539 3.256748 0.000000 34 H 9.986029 2.608692 1.779508 0.000000 35 H 8.266589 3.059483 4.256103 4.744457 0.000000 36 H 9.996919 2.498633 4.714386 4.530198 1.776285 37 H 9.054057 2.475976 4.852741 4.878191 1.774341 38 H 8.712024 4.034416 2.594929 3.459951 3.484899 39 H 10.541852 4.311110 4.529481 4.582908 3.539234 40 H 13.947527 4.494092 6.149526 4.651347 6.448829 41 H 13.018713 5.798437 6.603174 6.119731 5.557027 42 H 11.806704 4.913059 3.585202 2.548467 6.840993 43 H 6.636059 5.145944 4.666823 5.390127 5.922851 44 H 11.003065 6.969288 4.764966 5.189423 7.118212 45 H 4.581694 6.841625 5.921530 7.089592 6.700818 46 H 4.598290 5.573140 4.474275 6.004374 3.824972 47 H 2.675034 8.954892 7.711510 9.130747 8.194632 48 H 2.675931 8.049138 6.686502 8.339391 6.087656 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985397 4.818031 0.000000 39 H 3.156936 4.701300 2.419883 0.000000 40 H 4.946946 6.144640 6.058697 4.950903 0.000000 41 H 4.514750 6.282555 4.776335 2.500048 4.299844 42 H 6.419367 7.185844 4.509525 5.359258 4.685709 43 H 6.815906 5.592983 6.665683 8.345513 9.351627 44 H 7.263754 8.337789 3.666703 4.672416 7.145981 45 H 8.002506 6.731828 7.467812 9.319663 11.188646 46 H 5.531371 4.935389 4.371988 6.015872 9.490355 47 H 9.736065 8.529749 8.827701 10.759602 13.291331 48 H 7.849316 7.213665 6.441266 8.084027 11.919380 41 42 43 44 45 41 H 0.000000 42 H 6.242415 0.000000 43 H 10.483949 7.607983 0.000000 44 H 5.816732 4.166479 9.292087 0.000000 45 H 11.664036 9.214988 2.259822 10.086370 0.000000 46 H 8.483729 7.969128 4.792883 7.401096 4.297256 47 H 13.212226 11.100733 4.707231 11.247484 2.453509 48 H 10.526875 10.113290 6.344814 8.934394 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889613731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1460 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2946. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2800 2560. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000002606 -0.000002055 2 9 0.000000349 -0.000001855 -0.000000416 3 9 -0.000000322 0.000001209 0.000000255 4 8 -0.000000224 0.000001283 0.000000488 5 7 -0.000000252 -0.000000355 0.000002481 6 7 0.000000046 -0.000000218 -0.000001305 7 7 -0.000000190 0.000000061 0.000003401 8 7 -0.000000254 -0.000000756 0.000004912 9 7 -0.000000375 0.000001897 -0.000000525 10 6 -0.000000089 0.000000018 0.000000316 11 6 0.000000036 -0.000000215 -0.000001325 12 6 0.000000149 -0.000000917 0.000001174 13 6 -0.000000227 0.000000346 -0.000000081 14 6 -0.000000094 0.000000809 -0.000002379 15 6 0.000000110 -0.000000967 -0.000001137 16 6 0.000000158 -0.000000616 -0.000000097 17 6 -0.000000141 0.000001667 0.000000734 18 6 0.000000254 -0.000001002 -0.000001300 19 6 0.000000139 -0.000000346 0.000000007 20 6 -0.000000446 0.000001957 0.000000501 21 6 0.000000590 -0.000002000 0.000003365 22 6 0.000000473 -0.000002381 -0.000001548 23 6 -0.000000097 0.000000981 0.000000214 24 6 0.000000257 -0.000000398 -0.000001194 25 6 0.000000170 0.000000147 0.000004050 26 6 0.000000300 -0.000001112 -0.000001481 27 6 -0.000000160 0.000000940 -0.000000901 28 6 -0.000000009 -0.000000578 -0.000001215 29 6 -0.000000191 0.000001494 -0.000000542 30 6 -0.000000037 0.000000857 -0.000000996 31 6 -0.000000297 0.000001362 -0.000000637 32 1 0.000000325 -0.000001090 -0.000001668 33 1 0.000000129 -0.000001231 0.000001206 34 1 0.000000370 -0.000002031 0.000000786 35 1 -0.000000264 0.000001697 -0.000001998 36 1 -0.000000152 0.000001319 -0.000002280 37 1 -0.000000030 0.000000583 -0.000003363 38 1 -0.000000239 0.000001313 0.000001462 39 1 -0.000000476 0.000002435 0.000000691 40 1 0.000000207 -0.000001155 -0.000000275 41 1 -0.000000592 0.000002988 0.000000702 42 1 0.000000340 -0.000002304 0.000002967 43 1 0.000000651 -0.000003158 -0.000001887 44 1 -0.000000379 0.000001169 0.000005068 45 1 0.000000448 -0.000002159 -0.000001793 46 1 -0.000000263 0.000001468 -0.000000610 47 1 0.000000261 -0.000001100 -0.000001461 48 1 -0.000000475 0.000002551 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005068 RMS 0.000001402 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 0.000000070 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 66 DE= -3.46D-11 DEPred=-8.46D-12 R= 4.09D+00 Trust test= 4.09D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00186 0.00279 0.00343 0.00502 Eigenvalues --- 0.00564 0.00977 0.01283 0.01486 0.01502 Eigenvalues --- 0.01800 0.01929 0.01959 0.02054 0.02064 Eigenvalues --- 0.02125 0.02133 0.02161 0.02163 0.02176 Eigenvalues --- 0.02181 0.02191 0.02203 0.02218 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02471 Eigenvalues --- 0.02506 0.02705 0.02909 0.03888 0.04137 Eigenvalues --- 0.04844 0.04974 0.05431 0.05600 0.05687 Eigenvalues --- 0.05731 0.05866 0.06157 0.06663 0.06958 Eigenvalues --- 0.07421 0.08177 0.08528 0.09309 0.12291 Eigenvalues --- 0.14487 0.14892 0.15735 0.15969 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16041 0.16090 0.16126 0.16885 0.17393 Eigenvalues --- 0.17805 0.18805 0.20047 0.21909 0.22100 Eigenvalues --- 0.22697 0.22750 0.23397 0.23782 0.24116 Eigenvalues --- 0.24175 0.24646 0.24779 0.24947 0.25013 Eigenvalues --- 0.25179 0.25790 0.25837 0.26279 0.26924 Eigenvalues --- 0.27696 0.28425 0.29205 0.29585 0.30982 Eigenvalues --- 0.32290 0.32803 0.33426 0.34440 0.34489 Eigenvalues --- 0.34495 0.34544 0.34832 0.34930 0.35321 Eigenvalues --- 0.35397 0.35428 0.35464 0.35479 0.35548 Eigenvalues --- 0.35572 0.35649 0.35709 0.35979 0.36036 Eigenvalues --- 0.36209 0.41173 0.41833 0.42254 0.42418 Eigenvalues --- 0.42913 0.43926 0.44946 0.45611 0.46359 Eigenvalues --- 0.46633 0.46768 0.47287 0.47471 0.47589 Eigenvalues --- 0.47750 0.48860 0.49325 0.50247 0.51898 Eigenvalues --- 0.53096 0.54146 0.55939 0.56804 0.61215 Eigenvalues --- 0.64393 0.66143 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.58680893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21377 0.78623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89978 0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.946264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718955 2.571741 2 9 0 -3.568845 -1.114875 1.743979 3 9 0 -7.012115 -1.112377 -1.424086 4 8 0 -0.871094 0.270617 -1.266939 5 7 0 -2.118251 2.042417 0.710886 6 7 0 1.546819 -1.022798 0.238437 7 7 0 -1.809862 2.736462 -0.406731 8 7 0 -3.471566 3.764274 0.718457 9 7 0 8.643708 0.965856 -1.664667 10 6 0 -1.558202 -0.216467 -0.142140 11 6 0 -0.888703 -1.568573 0.262968 12 6 0 -1.428086 0.804230 1.013345 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805898 -2.525821 -0.929194 15 6 0 0.475538 -1.388867 0.874222 16 6 0 -3.968699 -0.894942 0.470486 17 6 0 -3.518005 -0.261954 -1.770236 18 6 0 2.648908 -0.973432 1.062965 19 6 0 -5.305006 -1.120573 0.183583 20 6 0 -4.850693 -0.475121 -2.109718 21 6 0 -3.110351 2.667026 1.364994 22 6 0 2.401549 -1.319441 2.369136 23 6 0 -5.723646 -0.901300 -1.120652 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651661 3.756997 -0.358226 26 6 0 5.123770 -0.594160 1.256826 27 6 0 4.009819 -0.135941 -0.835961 28 6 0 6.332513 -0.201110 0.706606 29 6 0 5.213784 0.258822 -1.397580 30 6 0 6.385039 0.229455 -0.627714 31 6 0 7.630012 0.635291 -1.199675 32 1 0 -1.532178 -2.011896 1.029110 33 1 0 -0.368561 1.026914 1.163425 34 1 0 -1.846973 0.412235 1.940030 35 1 0 -0.149324 -2.116080 -1.698031 36 1 0 -1.796408 -2.689592 -1.361304 37 1 0 -0.407161 -3.491249 -0.606831 38 1 0 -1.060916 1.227217 -1.329402 39 1 0 -2.812353 0.062972 -2.526412 40 1 0 -5.990989 -1.455118 0.952542 41 1 0 -5.211078 -0.316730 -3.119862 42 1 0 -3.525304 2.297367 2.292395 43 1 0 3.084629 -1.357232 3.205626 44 1 0 -2.664891 4.518221 -1.126238 45 1 0 5.105341 -0.931651 2.287823 46 1 0 3.098895 -0.115137 -1.423497 47 1 0 7.238914 -0.227620 1.301972 48 1 0 5.253825 0.591344 -2.429477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333399 8.719366 3.128159 4.801196 7 N 5.938617 4.748933 6.550725 2.775182 1.351247 8 N 7.163050 4.986708 6.395913 4.786428 2.190048 9 N 9.353604 12.848920 15.794990 9.548456 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095180 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256535 9.976978 4.400741 5.652000 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965206 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006519 10.151279 5.143882 5.872008 23 C 7.496052 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634918 11.136476 5.195812 6.602822 25 C 7.080378 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721812 12.439274 6.561678 7.726348 27 C 4.975406 8.065392 11.080719 4.916741 6.685149 28 C 6.079799 9.997400 13.544348 7.483941 8.743503 29 C 6.293331 9.428203 12.302581 6.086292 7.834895 30 C 6.767833 10.320463 13.487715 7.284352 8.796853 31 C 8.192770 11.710789 14.747766 8.509191 10.032890 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281911 3.894370 7.443695 2.594455 2.073030 34 H 3.417225 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954085 6.941208 2.530437 5.193520 36 H 4.784083 3.906923 5.449326 3.102893 5.175854 37 H 3.818358 4.601054 7.067698 3.847416 5.940174 38 H 5.212751 4.606601 6.395266 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857470 40 H 6.936275 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871469 3.456306 6.131592 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188819 6.697111 44 H 8.014271 6.386473 7.119740 4.612986 3.131045 45 H 4.436514 8.693148 12.674528 7.056880 7.969447 46 H 4.904955 7.449236 10.160069 3.991757 6.035664 47 H 6.779534 10.853122 14.536369 8.521724 9.646709 48 H 7.116723 9.907998 12.424442 6.242515 8.143402 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676824 12.660580 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.422999 1.547222 13 C 4.672472 3.426078 4.412436 11.827509 1.535093 14 C 3.026173 5.382614 7.027505 10.100880 2.553142 15 C 1.298411 4.886945 6.492978 8.871847 2.558049 16 C 5.521877 4.314763 4.692220 12.926494 2.578010 17 C 5.501463 3.710444 4.733525 12.223990 2.548253 18 C 1.377274 5.983640 7.747564 6.865744 4.441289 19 C 6.852742 5.238437 5.244933 14.224480 3.868080 20 C 6.836808 4.739313 5.279492 13.578415 3.844316 21 C 6.047575 2.198887 1.323798 12.256865 3.604878 22 C 2.314830 6.472385 7.941182 7.775519 4.816917 23 C 7.397401 5.390798 5.497433 14.498382 4.333290 24 C 2.453697 6.695440 8.589968 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708229 4.126834 26 C 3.743718 7.869925 9.652232 4.833087 6.837288 27 C 2.829702 6.504124 8.578987 4.834629 5.611660 28 C 4.878240 8.727378 10.575650 3.510892 7.936246 29 C 4.214942 7.513461 9.602141 3.512208 6.903755 30 C 5.072153 8.572650 10.557452 2.592130 7.970553 31 C 6.467045 9.703345 11.692511 1.163215 9.288012 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953912 2.732269 4.161704 9.445783 2.160034 34 H 4.058640 3.303134 3.920167 11.106517 2.194103 35 H 2.796797 5.288856 7.173232 9.317556 2.830947 36 H 4.063809 5.509397 6.984551 11.065728 2.767572 37 H 3.259719 6.386861 7.986838 10.144113 3.502147 38 H 3.784305 1.920954 4.054827 9.713930 1.934194 39 H 5.275003 3.556063 4.966223 11.523850 2.708455 40 H 7.583890 6.074437 5.800374 15.062710 4.730981 41 H 7.579306 5.315198 5.866276 13.989915 4.713850 42 H 6.400677 3.228130 2.152204 12.865307 4.014450 43 H 3.358708 7.332360 8.683290 7.747248 5.836503 44 H 7.092511 2.103195 2.149898 11.865648 4.960894 45 H 4.107477 8.278629 9.903431 5.634070 7.128746 46 H 2.448431 5.767263 7.925197 5.654349 4.831221 47 H 5.844944 9.673976 11.445090 3.492674 8.914867 48 H 4.844080 7.654326 9.803541 3.495211 7.231057 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447968 5.911972 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843032 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629878 6.126945 5.435966 22 C 3.914558 4.584130 6.196349 4.756265 2.439079 23 C 5.073099 5.090639 2.798316 5.182661 6.530477 24 C 4.940820 5.567738 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146399 26 C 6.171471 6.703849 8.343154 6.608401 4.731174 27 C 5.220689 5.820194 7.063430 5.376927 4.121370 28 C 7.362929 7.831456 9.447000 7.683557 5.978547 29 C 6.583095 7.086922 8.333330 6.649075 5.506990 30 C 7.545432 8.004272 9.448410 7.706622 6.308485 31 C 8.919913 9.326046 10.747603 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618941 6.467341 41 H 5.629705 5.714103 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937483 6.406009 5.621946 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358794 6.879189 8.610630 6.916164 4.862343 46 H 4.567009 5.222737 6.218399 4.615532 3.712667 47 H 8.302761 8.732979 10.430685 8.659032 6.875662 48 H 7.045931 7.519726 8.582971 6.977665 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823785 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309846 6.820060 4.534109 4.997550 22 C 6.660715 7.300261 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919244 7.804682 1.470268 9.270603 9.173231 25 C 4.905292 4.346987 7.245190 5.578933 5.080777 26 C 9.131363 9.162628 2.511249 10.497063 10.527949 27 C 8.120322 7.586625 2.481812 9.422045 8.958023 28 C 10.327252 10.157321 3.780532 11.685496 11.535635 29 C 9.441337 8.755240 3.761825 10.726032 10.116300 30 C 10.472354 9.980839 4.273642 11.795675 11.354931 31 C 11.817832 11.198611 5.702537 13.126734 12.563010 32 H 2.737933 3.852550 4.308252 3.967820 4.819384 33 H 4.139407 4.492945 3.621684 5.471772 5.749704 34 H 2.893094 4.124676 4.785630 4.170443 5.119589 35 H 4.558647 3.845908 4.093756 5.577863 4.996509 36 H 3.360814 3.004089 5.346318 4.142313 3.846124 37 H 4.537177 4.632409 4.297346 5.498521 5.576798 38 H 4.024718 2.906759 4.932451 5.080703 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702268 4.801577 7.094400 4.392806 5.368607 43 H 7.579191 8.339882 2.219944 8.920467 9.591681 44 H 5.792389 4.898225 7.949045 6.362534 5.538811 45 H 9.254310 9.553975 2.745193 10.622562 10.893548 46 H 7.358406 6.627605 2.668642 8.615054 7.987267 47 H 11.258209 11.187089 4.656342 12.625296 12.564215 48 H 9.781297 8.837858 4.629392 11.011251 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073528 8.852811 0.000000 24 C 7.808017 2.539193 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932293 0.000000 26 C 8.857076 3.028821 11.109148 1.403415 9.055291 27 C 7.962264 3.776222 9.767659 1.402980 7.730363 28 C 9.890772 4.412160 12.213931 2.425587 9.875013 29 C 9.095191 4.958602 11.002271 2.426154 8.670797 30 C 10.003753 5.219999 12.171354 2.803583 9.704542 31 C 11.227684 6.625271 13.442007 4.232498 10.778029 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201252 3.825262 6.132859 4.645050 3.870572 34 H 2.647805 4.607903 5.110943 6.047233 4.137262 35 H 6.405302 4.866562 5.734294 4.896556 6.523021 36 H 6.152439 5.780687 4.321933 6.396361 6.579981 37 H 7.008543 4.632708 5.936064 5.357775 7.591881 38 H 3.678723 5.670389 5.129835 5.621463 3.142204 39 H 4.691795 7.284382 3.373665 7.428689 4.286336 40 H 5.045816 8.512335 2.162479 9.984711 6.327351 41 H 5.781850 9.438571 2.145062 9.846774 5.547297 42 H 1.081159 6.943686 5.168468 8.197948 3.149533 43 H 7.613170 1.080622 9.823964 2.948922 8.471211 44 H 3.135537 8.483204 6.223120 8.494819 1.081424 45 H 9.016634 2.732670 11.352778 2.165018 9.442249 46 H 7.353288 4.039889 8.862674 2.146716 7.014066 47 H 10.746639 5.072575 13.204201 3.408813 10.791521 48 H 9.416258 5.900277 11.155532 3.409577 8.764026 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140963 8.076901 7.520173 8.393513 33 H 5.727329 4.951766 6.827966 6.189611 7.032442 34 H 7.076076 6.504508 8.294668 7.811368 8.625123 35 H 6.233212 4.686425 7.173814 5.873105 7.024601 36 H 7.689883 6.364698 8.749180 7.605081 8.717515 37 H 6.515945 5.551604 7.614023 6.803187 7.744551 38 H 6.946678 5.273901 7.800529 6.349355 7.545207 39 H 8.816277 7.031302 9.703129 8.107496 9.392805 40 H 11.152206 10.244761 12.389582 11.576166 12.589721 41 H 11.226818 9.501254 12.161814 10.581837 11.873460 42 H 9.178225 8.513852 10.292409 9.702744 10.536518 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616583 8.142311 10.323986 8.960448 10.027127 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349538 3.256749 0.000000 34 H 9.986027 2.608693 1.779508 0.000000 35 H 8.266588 3.059483 4.256102 4.744457 0.000000 36 H 9.996918 2.498634 4.714385 4.530198 1.776284 37 H 9.054057 2.475975 4.852741 4.878191 1.774342 38 H 8.712029 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311109 4.529481 4.582908 3.539237 40 H 13.947527 4.494091 6.149525 4.651345 6.448834 41 H 13.018720 5.798436 6.603174 6.119730 5.557033 42 H 11.806699 4.913063 3.585199 2.548466 6.840998 43 H 6.636063 5.145942 4.666825 5.390125 5.922850 44 H 11.003071 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921473 7.089545 6.700850 46 H 4.598290 5.573133 4.474337 6.004418 3.824927 47 H 2.675034 8.954896 7.711467 9.130711 8.194654 48 H 2.675932 8.049132 6.686545 8.339424 6.087625 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156934 4.701300 2.419882 0.000000 40 H 4.946951 6.144640 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359264 4.685718 43 H 6.815905 5.592983 6.665688 8.345516 9.351621 44 H 7.263751 8.337789 3.666704 4.672416 7.145980 45 H 8.002538 6.731882 7.467781 9.319656 11.188634 46 H 5.531335 4.935332 4.372047 6.015894 9.490368 47 H 9.736087 8.529788 8.827676 10.759597 13.291320 48 H 7.849288 7.213624 6.441309 8.084046 11.919392 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607976 0.000000 44 H 5.816730 4.166479 9.292092 0.000000 45 H 11.664033 9.214912 2.259813 10.086298 0.000000 46 H 8.483746 7.969193 4.792889 7.401188 4.297256 47 H 13.212224 11.100671 4.707229 11.247425 2.453507 48 H 10.526891 10.113342 6.344820 8.934476 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887835568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 992. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000002611 -0.000001791 2 9 0.000000359 -0.000001880 -0.000000365 3 9 -0.000000218 0.000001224 0.000000271 4 8 -0.000000248 0.000001238 0.000000518 5 7 0.000000195 -0.000000893 0.000002488 6 7 0.000000124 -0.000000226 -0.000001227 7 7 -0.000000184 0.000000361 0.000003219 8 7 0.000000066 -0.000000763 0.000004410 9 7 -0.000000298 0.000001911 -0.000000551 10 6 -0.000000004 0.000000075 0.000000175 11 6 0.000000075 -0.000000289 -0.000001321 12 6 0.000000165 -0.000001075 0.000001173 13 6 -0.000000066 0.000000374 0.000000177 14 6 -0.000000094 0.000000893 -0.000002309 15 6 0.000000172 -0.000000896 -0.000001385 16 6 0.000000095 -0.000000611 -0.000000090 17 6 -0.000000317 0.000001667 0.000000478 18 6 0.000000204 -0.000001020 -0.000001385 19 6 0.000000082 -0.000000353 -0.000000041 20 6 -0.000000377 0.000001973 0.000000505 21 6 0.000000157 -0.000001456 0.000003358 22 6 0.000000493 -0.000002332 -0.000001707 23 6 -0.000000207 0.000000950 0.000000219 24 6 0.000000054 -0.000000419 -0.000001245 25 6 -0.000000239 0.000000267 0.000004448 26 6 0.000000295 -0.000001153 -0.000001453 27 6 -0.000000121 0.000000958 -0.000000811 28 6 0.000000189 -0.000000532 -0.000001378 29 6 -0.000000219 0.000001541 -0.000000563 30 6 -0.000000099 0.000000797 -0.000000865 31 6 -0.000000377 0.000001358 -0.000000615 32 1 0.000000251 -0.000001102 -0.000001664 33 1 0.000000172 -0.000001205 0.000001192 34 1 0.000000351 -0.000002029 0.000000845 35 1 -0.000000252 0.000001690 -0.000002021 36 1 -0.000000178 0.000001301 -0.000002297 37 1 -0.000000012 0.000000575 -0.000003358 38 1 -0.000000274 0.000001286 0.000001527 39 1 -0.000000465 0.000002449 0.000000671 40 1 0.000000211 -0.000001149 -0.000000275 41 1 -0.000000568 0.000002982 0.000000733 42 1 0.000000344 -0.000002457 0.000003108 43 1 0.000000636 -0.000003172 -0.000001843 44 1 -0.000000327 0.000001018 0.000005157 45 1 0.000000445 -0.000002207 -0.000001773 46 1 -0.000000258 0.000001508 -0.000000589 47 1 0.000000223 -0.000001146 -0.000001485 48 1 -0.000000474 0.000002581 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001399 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 0.000000022 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 67 DE= -2.32D-11 DEPred=-3.95D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00229 0.00277 0.00346 0.00496 Eigenvalues --- 0.00555 0.00974 0.01283 0.01494 0.01497 Eigenvalues --- 0.01799 0.01895 0.01963 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02155 0.02162 0.02176 Eigenvalues --- 0.02179 0.02190 0.02203 0.02216 0.02231 Eigenvalues --- 0.02241 0.02260 0.02268 0.02294 0.02470 Eigenvalues --- 0.02506 0.02698 0.02910 0.03875 0.04136 Eigenvalues --- 0.04807 0.04968 0.05428 0.05597 0.05687 Eigenvalues --- 0.05723 0.05859 0.06127 0.06664 0.06961 Eigenvalues --- 0.07424 0.08115 0.08524 0.09307 0.12189 Eigenvalues --- 0.14342 0.14708 0.15743 0.15972 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16017 0.16092 0.16122 0.16860 0.17404 Eigenvalues --- 0.17775 0.18796 0.20093 0.21894 0.22092 Eigenvalues --- 0.22649 0.22715 0.23395 0.23719 0.24121 Eigenvalues --- 0.24174 0.24638 0.24794 0.24951 0.25008 Eigenvalues --- 0.25160 0.25787 0.25842 0.26262 0.26922 Eigenvalues --- 0.27685 0.28413 0.29148 0.29582 0.30818 Eigenvalues --- 0.32271 0.32841 0.33781 0.34441 0.34491 Eigenvalues --- 0.34504 0.34545 0.34830 0.34929 0.35307 Eigenvalues --- 0.35397 0.35429 0.35460 0.35479 0.35540 Eigenvalues --- 0.35573 0.35653 0.35700 0.36001 0.36037 Eigenvalues --- 0.36317 0.41177 0.41838 0.42229 0.42364 Eigenvalues --- 0.42912 0.44049 0.44924 0.45579 0.46361 Eigenvalues --- 0.46613 0.46706 0.47263 0.47459 0.47571 Eigenvalues --- 0.47710 0.48824 0.49314 0.50252 0.51939 Eigenvalues --- 0.53096 0.54115 0.55910 0.56780 0.61102 Eigenvalues --- 0.64386 0.66493 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-8.03406895D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76131 0.23869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.560451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718968 2.571739 2 9 0 -3.568843 -1.114868 1.743983 3 9 0 -7.012119 -1.112372 -1.424076 4 8 0 -0.871095 0.270607 -1.266944 5 7 0 -2.118242 2.042417 0.710877 6 7 0 1.546817 -1.022800 0.238439 7 7 0 -1.809855 2.736456 -0.406744 8 7 0 -3.471551 3.764279 0.718445 9 7 0 8.643700 0.965880 -1.664658 10 6 0 -1.558202 -0.216471 -0.142143 11 6 0 -0.888705 -1.568577 0.262969 12 6 0 -1.428081 0.804229 1.013338 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805902 -2.525829 -0.929191 15 6 0 0.475537 -1.388873 0.874223 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518008 -0.261960 -1.770235 18 6 0 2.648906 -0.973437 1.062966 19 6 0 -5.305007 -1.120567 0.183590 20 6 0 -4.850697 -0.475125 -2.109714 21 6 0 -3.110339 2.667032 1.364985 22 6 0 2.401548 -1.319452 2.369135 23 6 0 -5.723649 -0.901298 -1.120645 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651650 3.756995 -0.358240 26 6 0 5.123771 -0.594179 1.256821 27 6 0 4.009811 -0.135918 -0.835952 28 6 0 6.332513 -0.201122 0.706603 29 6 0 5.213776 0.258852 -1.397569 30 6 0 6.385034 0.229467 -0.627708 31 6 0 7.630006 0.635309 -1.199667 32 1 0 -1.532181 -2.011897 1.029112 33 1 0 -0.368554 1.026911 1.163417 34 1 0 -1.846967 0.412238 1.940025 35 1 0 -0.149326 -2.116091 -1.698028 36 1 0 -1.796412 -2.689599 -1.361301 37 1 0 -0.407167 -3.491257 -0.606825 38 1 0 -1.060914 1.227207 -1.329410 39 1 0 -2.812355 0.062961 -2.526413 40 1 0 -5.990990 -1.455107 0.952551 41 1 0 -5.211083 -0.316737 -3.119858 42 1 0 -3.525290 2.297379 2.292388 43 1 0 3.084629 -1.357243 3.205625 44 1 0 -2.664879 4.518215 -1.126255 45 1 0 5.105345 -0.931690 2.287812 46 1 0 3.098885 -0.115100 -1.423483 47 1 0 7.238916 -0.227646 1.301965 48 1 0 5.253813 0.591392 -2.429460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082219 3.624914 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128158 4.801189 7 N 5.938625 4.748933 6.550725 2.775181 1.351247 8 N 7.163058 4.986709 6.395916 4.786428 2.190048 9 N 9.353604 12.848913 15.794989 9.548450 11.073459 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095182 6.384348 2.817513 5.028015 15 C 1.750721 4.145910 7.837321 3.025208 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256532 9.976977 4.400742 5.651995 19 C 6.534990 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965213 3.828398 6.106279 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143885 5.872009 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136475 5.195810 6.602812 25 C 7.080386 5.384760 6.622721 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561681 7.726347 27 C 4.975406 8.065384 11.080717 4.916733 6.685123 28 C 6.079799 9.997396 13.544348 7.483941 8.743497 29 C 6.293330 9.428194 12.302579 6.086284 7.834867 30 C 6.767833 10.320457 13.487714 7.284348 8.796835 31 C 8.192769 11.710782 14.747764 8.509186 10.032869 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281920 3.894370 7.443695 2.594455 2.073030 34 H 3.417231 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954087 6.941212 2.530437 5.193519 36 H 4.784080 3.906927 5.449329 3.102891 5.175855 37 H 3.818352 4.601056 7.067699 3.847416 5.940174 38 H 5.212757 4.606601 6.395266 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857471 40 H 6.936275 2.570783 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871475 3.456309 6.131597 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188823 6.697114 44 H 8.014279 6.386473 7.119740 4.612985 3.131045 45 H 4.436513 8.693149 12.674528 7.056885 7.969457 46 H 4.904954 7.449226 10.160066 3.991743 6.035627 47 H 6.779533 10.853120 14.536369 8.521727 9.646709 48 H 7.116723 9.907987 12.424439 6.242503 8.143365 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952018 2.254707 0.000000 9 N 7.611989 10.676802 12.660550 0.000000 10 C 3.230503 2.975420 4.499766 10.382428 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422982 1.547222 13 C 4.672471 3.426078 4.412438 11.827505 1.535093 14 C 3.026175 5.382612 7.027506 10.100887 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692222 12.926489 2.578010 17 C 5.501463 3.710444 4.733528 12.223988 2.548253 18 C 1.377274 5.983636 7.747558 6.865744 4.441288 19 C 6.852740 5.238436 5.244936 14.224476 3.868080 20 C 6.836808 4.739313 5.279496 13.578414 3.844316 21 C 6.047567 2.198887 1.323798 12.256838 3.604879 22 C 2.314830 6.472388 7.941184 7.775518 4.816919 23 C 7.397401 5.390797 5.497436 14.498380 4.333290 24 C 2.453697 6.695431 8.589955 5.395712 5.549990 25 C 6.389804 1.323809 1.353345 11.708201 4.126834 26 C 3.743718 7.869926 9.652231 4.833087 6.837289 27 C 2.829703 6.504096 8.578956 4.834629 5.611651 28 C 4.878240 8.727374 10.575643 3.510892 7.936245 29 C 4.214943 7.513431 9.602106 3.512208 6.903746 30 C 5.072153 8.572632 10.557429 2.592130 7.970548 31 C 6.467045 9.703325 11.692484 1.163215 9.288005 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953903 2.732269 4.161703 9.445764 2.160033 34 H 4.058633 3.303134 3.920167 11.106501 2.194103 35 H 2.796799 5.288855 7.173233 9.317562 2.830948 36 H 4.063811 5.509395 6.984553 11.065735 2.767571 37 H 3.259724 6.386860 7.986839 10.144126 3.502147 38 H 3.784302 1.920953 4.054827 9.713919 1.934194 39 H 5.275003 3.556063 4.966226 11.523849 2.708455 40 H 7.583889 6.074436 5.800377 15.062706 4.730981 41 H 7.579306 5.315198 5.866279 13.989915 4.713850 42 H 6.400669 3.228130 2.152204 12.865280 4.014451 43 H 3.358708 7.332364 8.683292 7.747246 5.836505 44 H 7.092505 2.103195 2.149898 11.865620 4.960894 45 H 4.107475 8.278642 9.903443 5.634070 7.128749 46 H 2.448432 5.767223 7.925154 5.654349 4.831207 47 H 5.844943 9.673978 11.445090 3.492674 8.914867 48 H 4.844081 7.654285 9.803494 3.495211 7.231045 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567729 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171471 6.703848 8.343154 6.608399 4.731173 27 C 5.220690 5.820174 7.063424 5.376938 4.121370 28 C 7.362929 7.831451 9.446999 7.683557 5.978546 29 C 6.583096 7.086901 8.333324 6.649086 5.506991 30 C 7.545432 8.004258 9.448406 7.706628 6.308485 31 C 8.919913 9.326031 10.747599 9.012796 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736468 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621945 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491054 4.461079 5.036185 7.287879 6.982680 45 H 6.358792 6.879196 8.610632 6.916156 4.862342 46 H 4.567011 5.222708 6.218390 4.615549 3.712668 47 H 8.302760 8.732978 10.430685 8.659030 6.875661 48 H 7.045933 7.519698 8.582962 6.977680 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771543 4.309848 6.820054 4.534112 4.997553 22 C 6.660714 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804681 1.470268 9.270600 9.173231 25 C 4.905293 4.346988 7.245185 5.578934 5.080779 26 C 9.131362 9.162629 2.511249 10.497062 10.527950 27 C 8.120316 7.586622 2.481812 9.422040 8.958021 28 C 10.327250 10.157322 3.780532 11.685495 11.535636 29 C 9.441330 8.755237 3.761825 10.726027 10.116298 30 C 10.472350 9.980837 4.273642 11.795671 11.354930 31 C 11.817827 11.198609 5.702537 13.126731 12.563009 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785625 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024718 2.906760 4.932450 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927860 3.401138 1.084138 42 H 3.702271 4.801580 7.094393 4.392810 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792389 4.898225 7.949041 6.362534 5.538812 45 H 9.254311 9.553977 2.745192 10.622563 10.893551 46 H 7.358398 6.627599 2.668642 8.615047 7.987263 47 H 11.258209 11.187091 4.656342 12.625295 12.564217 48 H 9.781289 8.837852 4.629392 11.011245 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073532 8.852810 0.000000 24 C 7.808005 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631885 7.932282 0.000000 26 C 8.857074 3.028821 11.109148 1.403415 9.055291 27 C 7.962236 3.776222 9.767656 1.402980 7.730333 28 C 9.890764 4.412160 12.213931 2.425587 9.875007 29 C 9.095159 4.958601 11.002268 2.426154 8.670763 30 C 10.003732 5.219998 12.171353 2.803583 9.704521 31 C 11.227660 6.625271 13.442005 4.232497 10.778004 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645039 3.870572 34 H 2.647805 4.607903 5.110943 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357781 7.591881 38 H 3.678723 5.670393 5.129835 5.621459 3.142203 39 H 4.691797 7.284384 3.373665 7.428690 4.286337 40 H 5.045818 8.512333 2.162479 9.984709 6.327352 41 H 5.781853 9.438572 2.145062 9.846775 5.547299 42 H 1.081159 6.943685 5.168472 8.197935 3.149534 43 H 7.613171 1.080622 9.823964 2.948922 8.471214 44 H 3.135537 8.483207 6.223120 8.494808 1.081424 45 H 9.016643 2.732670 11.352779 2.165018 9.442262 46 H 7.353249 4.039888 8.862670 2.146716 7.014023 47 H 10.746637 5.072575 13.204202 3.408813 10.791522 48 H 9.416217 5.900276 11.155528 3.409577 8.763980 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140965 8.076901 7.520174 8.393513 33 H 5.727328 4.951741 6.827961 6.189586 7.032425 34 H 7.076074 6.504489 8.294663 7.811348 8.625109 35 H 6.233210 4.686436 7.173813 5.873116 7.024606 36 H 7.689881 6.364708 8.749180 7.605091 8.717520 37 H 6.515943 5.551622 7.614025 6.803205 7.744561 38 H 6.946680 5.273886 7.800528 6.349338 7.545198 39 H 8.816280 7.031299 9.703131 8.107493 9.392804 40 H 11.152205 10.244756 12.389580 11.576161 12.589717 41 H 11.226820 9.501253 12.161816 10.581836 11.873461 42 H 9.178222 8.513824 10.292400 9.702714 10.536496 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616584 8.142280 10.323981 8.960413 10.027105 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349520 3.256750 0.000000 34 H 9.986012 2.608694 1.779507 0.000000 35 H 8.266594 3.059483 4.256100 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776284 37 H 9.054069 2.475975 4.852740 4.878191 1.774342 38 H 8.712018 4.034417 2.594931 3.459951 3.484898 39 H 10.541856 4.311107 4.529482 4.582908 3.539239 40 H 13.947523 4.494091 6.149525 4.651345 6.448837 41 H 13.018720 5.798434 6.603174 6.119731 5.557037 42 H 11.806674 4.913065 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666828 5.390125 5.922848 44 H 11.003045 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921482 7.089551 6.700842 46 H 4.598289 5.573135 4.474302 6.004392 3.824946 47 H 2.675034 8.954895 7.711467 9.130709 8.194651 48 H 2.675931 8.049134 6.686513 8.339399 6.087641 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946955 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359267 4.685722 43 H 6.815904 5.592981 6.665693 8.345518 9.351619 44 H 7.263750 8.337789 3.666703 4.672417 7.145980 45 H 8.002531 6.731872 7.467789 9.319660 11.188634 46 H 5.531350 4.935359 4.372021 6.015889 9.490362 47 H 9.736085 8.529785 8.827679 10.759600 13.291319 48 H 7.849302 7.213648 6.441285 8.084041 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607976 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664036 9.214920 2.259816 10.086312 0.000000 46 H 8.483743 7.969156 4.792887 7.401144 4.297256 47 H 13.212227 11.100668 4.707230 11.247427 2.453508 48 H 10.526889 10.113303 6.344818 8.934426 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890275003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2423 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2409 905. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000526 -0.000002584 -0.000001749 2 9 0.000000359 -0.000001891 -0.000000347 3 9 -0.000000217 0.000001224 0.000000260 4 8 -0.000000214 0.000001205 0.000000511 5 7 -0.000000040 -0.000000741 0.000002625 6 7 0.000000052 -0.000000215 -0.000001228 7 7 -0.000000076 0.000000348 0.000003088 8 7 0.000000042 -0.000000988 0.000004635 9 7 -0.000000359 0.000001889 -0.000000524 10 6 -0.000000008 0.000000083 0.000000152 11 6 0.000000107 -0.000000337 -0.000001346 12 6 0.000000193 -0.000001133 0.000001152 13 6 -0.000000060 0.000000383 0.000000205 14 6 -0.000000109 0.000000896 -0.000002320 15 6 0.000000242 -0.000000867 -0.000001424 16 6 0.000000093 -0.000000600 -0.000000084 17 6 -0.000000348 0.000001670 0.000000435 18 6 0.000000247 -0.000001015 -0.000001382 19 6 0.000000030 -0.000000354 -0.000000105 20 6 -0.000000384 0.000001969 0.000000519 21 6 0.000000135 -0.000001424 0.000003350 22 6 0.000000454 -0.000002360 -0.000001683 23 6 -0.000000156 0.000000948 0.000000274 24 6 0.000000142 -0.000000413 -0.000001187 25 6 -0.000000160 0.000000298 0.000004357 26 6 0.000000208 -0.000001144 -0.000001463 27 6 -0.000000179 0.000000916 -0.000000776 28 6 0.000000085 -0.000000588 -0.000001203 29 6 -0.000000315 0.000001528 -0.000000643 30 6 -0.000000113 0.000000794 -0.000000868 31 6 -0.000000128 0.000001437 -0.000000732 32 1 0.000000242 -0.000001109 -0.000001646 33 1 0.000000213 -0.000001206 0.000001196 34 1 0.000000338 -0.000002030 0.000000848 35 1 -0.000000254 0.000001690 -0.000002015 36 1 -0.000000177 0.000001304 -0.000002291 37 1 -0.000000015 0.000000583 -0.000003359 38 1 -0.000000301 0.000001309 0.000001538 39 1 -0.000000459 0.000002457 0.000000670 40 1 0.000000235 -0.000001149 -0.000000267 41 1 -0.000000565 0.000002984 0.000000735 42 1 0.000000385 -0.000002409 0.000003007 43 1 0.000000630 -0.000003174 -0.000001861 44 1 -0.000000333 0.000001047 0.000005140 45 1 0.000000456 -0.000002177 -0.000001813 46 1 -0.000000257 0.000001498 -0.000000606 47 1 0.000000273 -0.000001128 -0.000001470 48 1 -0.000000460 0.000002577 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001399 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 0.000000022 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 68 DE= 4.77D-11 DEPred=-4.56D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00195 0.00270 0.00339 0.00504 Eigenvalues --- 0.00568 0.00975 0.01277 0.01495 0.01499 Eigenvalues --- 0.01800 0.01927 0.01965 0.02054 0.02063 Eigenvalues --- 0.02125 0.02133 0.02161 0.02162 0.02176 Eigenvalues --- 0.02180 0.02191 0.02203 0.02217 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02468 Eigenvalues --- 0.02506 0.02698 0.02909 0.03889 0.04127 Eigenvalues --- 0.04857 0.04974 0.05430 0.05599 0.05686 Eigenvalues --- 0.05736 0.05869 0.06151 0.06661 0.06973 Eigenvalues --- 0.07422 0.08179 0.08527 0.09312 0.12336 Eigenvalues --- 0.14513 0.14899 0.15742 0.15969 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16035 0.16091 0.16126 0.16875 0.17423 Eigenvalues --- 0.17802 0.18817 0.20135 0.21905 0.22072 Eigenvalues --- 0.22691 0.22751 0.23401 0.23818 0.24107 Eigenvalues --- 0.24167 0.24641 0.24775 0.24948 0.25012 Eigenvalues --- 0.25175 0.25793 0.25841 0.26290 0.26936 Eigenvalues --- 0.27721 0.28402 0.29194 0.29591 0.30967 Eigenvalues --- 0.32335 0.32807 0.33437 0.34439 0.34488 Eigenvalues --- 0.34502 0.34548 0.34831 0.34957 0.35354 Eigenvalues --- 0.35399 0.35428 0.35462 0.35479 0.35542 Eigenvalues --- 0.35574 0.35651 0.35693 0.35995 0.36032 Eigenvalues --- 0.36254 0.41194 0.41853 0.42301 0.42450 Eigenvalues --- 0.42923 0.44026 0.44941 0.45590 0.46359 Eigenvalues --- 0.46636 0.46795 0.47290 0.47475 0.47582 Eigenvalues --- 0.47754 0.48791 0.49315 0.50245 0.52007 Eigenvalues --- 0.53100 0.54186 0.55950 0.56807 0.61262 Eigenvalues --- 0.64383 0.66176 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.48091514D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61241 0.38759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 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-0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 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=-1.719398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718958 2.571741 2 9 0 -3.568844 -1.114871 1.743981 3 9 0 -7.012116 -1.112376 -1.424082 4 8 0 -0.871094 0.270613 -1.266941 5 7 0 -2.118248 2.042418 0.710882 6 7 0 1.546818 -1.022798 0.238438 7 7 0 -1.809860 2.736460 -0.406736 8 7 0 -3.471562 3.764275 0.718451 9 7 0 8.643705 0.965864 -1.664664 10 6 0 -1.558202 -0.216468 -0.142141 11 6 0 -0.888703 -1.568574 0.262969 12 6 0 -1.428084 0.804230 1.013342 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805899 -2.525824 -0.929192 15 6 0 0.475538 -1.388869 0.874223 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518006 -0.261957 -1.770236 18 6 0 2.648907 -0.973434 1.062966 19 6 0 -5.305006 -1.120571 0.183586 20 6 0 -4.850694 -0.475124 -2.109717 21 6 0 -3.110348 2.667028 1.364990 22 6 0 2.401549 -1.319444 2.369136 23 6 0 -5.723647 -0.901300 -1.120649 24 6 0 3.943671 -0.566210 0.497773 25 6 0 -2.651658 3.756996 -0.358232 26 6 0 5.123771 -0.594171 1.256823 27 6 0 4.009816 -0.135929 -0.835957 28 6 0 6.332514 -0.201119 0.706604 29 6 0 5.213781 0.258837 -1.397575 30 6 0 6.385038 0.229460 -0.627712 31 6 0 7.630010 0.635297 -1.199672 32 1 0 -1.532179 -2.011896 1.029112 33 1 0 -0.368558 1.026914 1.163422 34 1 0 -1.846971 0.412237 1.940028 35 1 0 -0.149325 -2.116084 -1.698029 36 1 0 -1.796409 -2.689595 -1.361302 37 1 0 -0.407163 -3.491252 -0.606827 38 1 0 -1.060916 1.227213 -1.329405 39 1 0 -2.812353 0.062967 -2.526412 40 1 0 -5.990989 -1.455113 0.952545 41 1 0 -5.211079 -0.316734 -3.119861 42 1 0 -3.525300 2.297371 2.292391 43 1 0 3.084629 -1.357234 3.205626 44 1 0 -2.664888 4.518218 -1.126246 45 1 0 5.105344 -0.931674 2.287816 46 1 0 3.098890 -0.115116 -1.423489 47 1 0 7.238917 -0.227638 1.301967 48 1 0 5.253820 0.591369 -2.429468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719366 3.128159 4.801194 7 N 5.938620 4.748933 6.550725 2.775182 1.351247 8 N 7.163053 4.986707 6.395912 4.786428 2.190048 9 N 9.353604 12.848917 15.794990 9.548454 11.073474 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384346 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976977 4.400742 5.651999 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965208 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143883 5.872008 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634916 11.136476 5.195811 6.602819 25 C 7.080381 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721812 12.439274 6.561680 7.726351 27 C 4.975406 8.065388 11.080718 4.916737 6.685138 28 C 6.079799 9.997399 13.544348 7.483942 8.743504 29 C 6.293331 9.428199 12.302580 6.086289 7.834883 30 C 6.767833 10.320461 13.487715 7.284350 8.796847 31 C 8.192769 11.710786 14.747765 8.509189 10.032883 32 H 2.768925 2.337455 6.070997 3.304351 4.108796 33 H 3.281914 3.894370 7.443695 2.594455 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954086 6.941209 2.530437 5.193520 36 H 4.784082 3.906925 5.449327 3.102893 5.175855 37 H 3.818356 4.601055 7.067698 3.847416 5.940174 38 H 5.212753 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936275 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871471 3.456306 6.131593 4.880717 2.132128 43 H 2.447494 6.816440 11.110284 6.188820 6.697112 44 H 8.014274 6.386473 7.119739 4.612986 3.131045 45 H 4.436513 8.693150 12.674528 7.056883 7.969455 46 H 4.904955 7.449232 10.160067 3.991750 6.035646 47 H 6.779533 10.853122 14.536369 8.521726 9.646713 48 H 7.116723 9.907993 12.424441 6.242510 8.143385 6 7 8 9 10 6 N 0.000000 7 N 5.080902 0.000000 8 N 6.952023 2.254707 0.000000 9 N 7.611989 10.676817 12.660571 0.000000 10 C 3.230505 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422993 1.547222 13 C 4.672472 3.426078 4.412436 11.827508 1.535093 14 C 3.026173 5.382613 7.027505 10.100882 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521877 4.314763 4.692219 12.926492 2.578010 17 C 5.501463 3.710444 4.733525 12.223989 2.548253 18 C 1.377274 5.983639 7.747562 6.865744 4.441289 19 C 6.852741 5.238437 5.244933 14.224479 3.868080 20 C 6.836808 4.739313 5.279493 13.578415 3.844316 21 C 6.047572 2.198887 1.323798 12.256856 3.604878 22 C 2.314830 6.472387 7.941183 7.775519 4.816918 23 C 7.397401 5.390798 5.497433 14.498382 4.333290 24 C 2.453697 6.695438 8.589964 5.395712 5.549993 25 C 6.389809 1.323809 1.353345 11.708220 4.126834 26 C 3.743718 7.869928 9.652236 4.833087 6.837289 27 C 2.829703 6.504112 8.578973 4.834629 5.611656 28 C 4.878240 8.727380 10.575652 3.510892 7.936246 29 C 4.214943 7.513448 9.602127 3.512208 6.903751 30 C 5.072153 8.572644 10.557445 2.592130 7.970551 31 C 6.467045 9.703339 11.692502 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953910 2.732269 4.161704 9.445777 2.160033 34 H 4.058637 3.303134 3.920167 11.106511 2.194103 35 H 2.796798 5.288856 7.173232 9.317558 2.830947 36 H 4.063809 5.509397 6.984551 11.065731 2.767572 37 H 3.259721 6.386861 7.986838 10.144117 3.502147 38 H 3.784304 1.920954 4.054827 9.713927 1.934193 39 H 5.275003 3.556063 4.966224 11.523850 2.708455 40 H 7.583890 6.074436 5.800373 15.062709 4.730981 41 H 7.579306 5.315198 5.866276 13.989915 4.713850 42 H 6.400674 3.228130 2.152204 12.865298 4.014450 43 H 3.358708 7.332361 8.683291 7.747247 5.836504 44 H 7.092510 2.103195 2.149898 11.865639 4.960894 45 H 4.107476 8.278638 9.903441 5.634070 7.128748 46 H 2.448432 5.767243 7.925177 5.654349 4.831214 47 H 5.844943 9.673981 11.445096 3.492674 8.914868 48 H 4.844081 7.654308 9.803521 3.495211 7.231051 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629878 6.126945 5.435966 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182661 6.530477 24 C 4.940820 5.567735 7.048565 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703851 8.343155 6.608399 4.731173 27 C 5.220689 5.820185 7.063427 5.376932 4.121370 28 C 7.362929 7.831456 9.447000 7.683556 5.978546 29 C 6.583096 7.086913 8.333327 6.649080 5.506991 30 C 7.545432 8.004267 9.448409 7.706624 6.308485 31 C 8.919913 9.326041 10.747602 9.012792 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467341 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462840 7.198157 5.796425 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358793 6.879195 8.610632 6.916159 4.862343 46 H 4.567010 5.222723 6.218395 4.615541 3.712668 47 H 8.302760 8.732981 10.430686 8.659030 6.875661 48 H 7.045932 7.519713 8.582967 6.977672 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771540 4.309846 6.820058 4.534109 4.997550 22 C 6.660715 7.300261 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804682 1.470268 9.270602 9.173231 25 C 4.905292 4.346987 7.245189 5.578933 5.080777 26 C 9.131363 9.162629 2.511249 10.497063 10.527950 27 C 8.120319 7.586624 2.481812 9.422043 8.958022 28 C 10.327252 10.157322 3.780532 11.685496 11.535636 29 C 9.441334 8.755239 3.761825 10.726030 10.116299 30 C 10.472353 9.980838 4.273642 11.795673 11.354931 31 C 11.817830 11.198610 5.702537 13.126733 12.563009 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170443 5.119590 35 H 4.558648 3.845909 4.093756 5.577865 4.996511 36 H 3.360816 3.004089 5.346318 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024718 2.906759 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392805 5.368608 43 H 7.579191 8.339882 2.219944 8.920466 9.591682 44 H 5.792389 4.898225 7.949044 6.362533 5.538811 45 H 9.254311 9.553976 2.745193 10.622563 10.893550 46 H 7.358402 6.627602 2.668642 8.615051 7.987265 47 H 11.258210 11.187091 4.656342 12.625296 12.564216 48 H 9.781293 8.837855 4.629392 11.011248 10.165670 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073528 8.852811 0.000000 24 C 7.808014 2.539193 9.807579 0.000000 25 C 2.089958 7.664443 5.631884 7.932290 0.000000 26 C 8.857078 3.028821 11.109149 1.403415 9.055295 27 C 7.962252 3.776222 9.767658 1.402980 7.730350 28 C 9.890773 4.412160 12.213932 2.425587 9.875014 29 C 9.095178 4.958602 11.002269 2.426154 8.670783 30 C 10.003747 5.219998 12.171354 2.803583 9.704535 31 C 11.227676 6.625271 13.442006 4.232498 10.778021 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201252 3.825263 6.132859 4.645046 3.870572 34 H 2.647805 4.607903 5.110943 6.047230 4.137262 35 H 6.405303 4.866562 5.734295 4.896557 6.523021 36 H 6.152439 5.780686 4.321934 6.396361 6.579980 37 H 7.008543 4.632707 5.936065 5.357777 7.591881 38 H 3.678723 5.670391 5.129835 5.621462 3.142204 39 H 4.691795 7.284383 3.373665 7.428689 4.286337 40 H 5.045815 8.512334 2.162479 9.984710 6.327350 41 H 5.781850 9.438571 2.145062 9.846775 5.547297 42 H 1.081159 6.943686 5.168468 8.197944 3.149533 43 H 7.613171 1.080622 9.823964 2.948922 8.471212 44 H 3.135537 8.483205 6.223119 8.494816 1.081424 45 H 9.016643 2.732670 11.352779 2.165018 9.442260 46 H 7.353270 4.039889 8.862672 2.146716 7.014045 47 H 10.746643 5.072575 13.204202 3.408813 10.791526 48 H 9.416240 5.900276 11.155530 3.409577 8.764006 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727332 4.951755 6.827966 6.189601 7.032436 34 H 7.076077 6.504500 8.294668 7.811359 8.625118 35 H 6.233210 4.686430 7.173812 5.873110 7.024603 36 H 7.689881 6.364703 8.749179 7.605086 8.717517 37 H 6.515942 5.551612 7.614022 6.803195 7.744554 38 H 6.946681 5.273894 7.800530 6.349348 7.545204 39 H 8.816279 7.031301 9.703130 8.107495 9.392805 40 H 11.152206 10.244759 12.389581 11.576163 12.589720 41 H 11.226819 9.501253 12.161815 10.581836 11.873461 42 H 9.178227 8.513840 10.292409 9.702732 10.536511 43 H 2.922020 4.322262 4.257989 5.323010 5.301393 44 H 9.616587 8.142298 10.323988 8.960433 10.027120 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349532 3.256749 0.000000 34 H 9.986022 2.608693 1.779508 0.000000 35 H 8.266590 3.059483 4.256101 4.744456 0.000000 36 H 9.996920 2.498634 4.714385 4.530198 1.776284 37 H 9.054061 2.475975 4.852741 4.878191 1.774342 38 H 8.712026 4.034416 2.594931 3.459951 3.484898 39 H 10.541857 4.311108 4.529481 4.582908 3.539238 40 H 13.947526 4.494091 6.149525 4.651345 6.448835 41 H 13.018720 5.798435 6.603174 6.119731 5.557034 42 H 11.806691 4.913063 3.585199 2.548466 6.840998 43 H 6.636062 5.145942 4.666826 5.390125 5.922850 44 H 11.003063 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921480 7.089550 6.700845 46 H 4.598290 5.573134 4.474320 6.004405 3.824937 47 H 2.675034 8.954895 7.711470 9.130713 8.194651 48 H 2.675931 8.049133 6.686531 8.339413 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345517 9.351621 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002533 6.731874 7.467787 9.319658 11.188634 46 H 5.531343 4.935346 4.372034 6.015891 9.490365 47 H 9.736085 8.529784 8.827680 10.759599 13.291321 48 H 7.849295 7.213636 6.441298 8.084043 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607977 0.000000 44 H 5.816731 4.166479 9.292093 0.000000 45 H 11.664035 9.214921 2.259815 10.086309 0.000000 46 H 8.483744 7.969175 4.792888 7.401167 4.297256 47 H 13.212226 11.100675 4.707230 11.247431 2.453508 48 H 10.526890 10.113325 6.344819 8.934454 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888833987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1622 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2434 723. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000567 -0.000002597 -0.000001822 2 9 0.000000365 -0.000001876 -0.000000362 3 9 -0.000000224 0.000001227 0.000000265 4 8 -0.000000231 0.000001221 0.000000513 5 7 -0.000000188 -0.000000703 0.000002786 6 7 0.000000064 -0.000000196 -0.000001301 7 7 -0.000000037 0.000000295 0.000003059 8 7 0.000000017 -0.000001032 0.000004779 9 7 -0.000000315 0.000001909 -0.000000541 10 6 -0.000000035 0.000000056 0.000000179 11 6 0.000000075 -0.000000305 -0.000001362 12 6 0.000000182 -0.000001121 0.000001166 13 6 -0.000000069 0.000000370 0.000000204 14 6 -0.000000096 0.000000897 -0.000002313 15 6 0.000000159 -0.000000914 -0.000001333 16 6 0.000000071 -0.000000611 -0.000000124 17 6 -0.000000310 0.000001665 0.000000485 18 6 0.000000258 -0.000001027 -0.000001343 19 6 0.000000078 -0.000000342 -0.000000081 20 6 -0.000000395 0.000001967 0.000000513 21 6 0.000000232 -0.000001479 0.000003305 22 6 0.000000437 -0.000002365 -0.000001640 23 6 -0.000000170 0.000000944 0.000000281 24 6 0.000000212 -0.000000411 -0.000001171 25 6 -0.000000146 0.000000346 0.000004243 26 6 0.000000228 -0.000001154 -0.000001473 27 6 -0.000000168 0.000000931 -0.000000785 28 6 0.000000087 -0.000000578 -0.000001261 29 6 -0.000000233 0.000001551 -0.000000631 30 6 -0.000000059 0.000000815 -0.000000886 31 6 -0.000000313 0.000001377 -0.000000649 32 1 0.000000250 -0.000001098 -0.000001656 33 1 0.000000198 -0.000001200 0.000001191 34 1 0.000000360 -0.000002022 0.000000826 35 1 -0.000000256 0.000001687 -0.000002016 36 1 -0.000000172 0.000001305 -0.000002291 37 1 -0.000000014 0.000000580 -0.000003358 38 1 -0.000000277 0.000001312 0.000001516 39 1 -0.000000462 0.000002449 0.000000665 40 1 0.000000225 -0.000001142 -0.000000280 41 1 -0.000000567 0.000002984 0.000000723 42 1 0.000000418 -0.000002388 0.000002948 43 1 0.000000626 -0.000003170 -0.000001869 44 1 -0.000000333 0.000001071 0.000005109 45 1 0.000000453 -0.000002188 -0.000001828 46 1 -0.000000274 0.000001510 -0.000000609 47 1 0.000000255 -0.000001138 -0.000001484 48 1 -0.000000470 0.000002589 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005109 RMS 0.000001400 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 0.000000031 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 69 DE= 2.96D-11 DEPred=-1.72D-12 R=-1.72D+01 Trust test=-1.72D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00237 0.00269 0.00344 0.00490 Eigenvalues --- 0.00561 0.00975 0.01281 0.01496 0.01498 Eigenvalues --- 0.01800 0.01916 0.01961 0.02053 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02163 0.02176 Eigenvalues --- 0.02180 0.02190 0.02203 0.02216 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02470 Eigenvalues --- 0.02506 0.02699 0.02909 0.03882 0.04123 Eigenvalues --- 0.04826 0.04976 0.05430 0.05597 0.05686 Eigenvalues --- 0.05725 0.05870 0.06147 0.06663 0.06959 Eigenvalues --- 0.07417 0.08156 0.08522 0.09311 0.12241 Eigenvalues --- 0.14411 0.14780 0.15737 0.15970 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16028 0.16092 0.16123 0.16883 0.17413 Eigenvalues --- 0.17789 0.18799 0.20171 0.21873 0.22055 Eigenvalues --- 0.22668 0.22715 0.23386 0.23753 0.24119 Eigenvalues --- 0.24171 0.24647 0.24789 0.24947 0.25010 Eigenvalues --- 0.25163 0.25792 0.25838 0.26261 0.26925 Eigenvalues --- 0.27717 0.28392 0.29194 0.29584 0.30899 Eigenvalues --- 0.32299 0.32821 0.33638 0.34439 0.34486 Eigenvalues --- 0.34502 0.34545 0.34833 0.34940 0.35330 Eigenvalues --- 0.35399 0.35429 0.35464 0.35477 0.35537 Eigenvalues --- 0.35574 0.35648 0.35710 0.35994 0.36024 Eigenvalues --- 0.36291 0.41185 0.41836 0.42236 0.42407 Eigenvalues --- 0.42915 0.43941 0.44919 0.45594 0.46358 Eigenvalues --- 0.46642 0.46752 0.47278 0.47472 0.47580 Eigenvalues --- 0.47738 0.48819 0.49296 0.50289 0.51989 Eigenvalues --- 0.53097 0.54180 0.55918 0.56779 0.61207 Eigenvalues --- 0.64350 0.66429 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.96162431D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.98722221D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 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2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 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0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.628628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718975 2.571741 2 9 0 -3.568840 -1.114850 1.743992 3 9 0 -7.012123 -1.112372 -1.424058 4 8 0 -0.871096 0.270592 -1.266954 5 7 0 -2.118232 2.042420 0.710860 6 7 0 1.546814 -1.022803 0.238441 7 7 0 -1.809848 2.736450 -0.406767 8 7 0 -3.471538 3.764284 0.718422 9 7 0 8.643693 0.965910 -1.664642 10 6 0 -1.558201 -0.216476 -0.142148 11 6 0 -0.888707 -1.568582 0.262972 12 6 0 -1.428072 0.804232 1.013326 13 6 0 -3.036806 -0.461683 -0.473974 14 6 0 -0.805905 -2.525839 -0.929183 15 6 0 0.475535 -1.388878 0.874225 16 6 0 -3.968698 -0.894930 0.470498 17 6 0 -3.518011 -0.261973 -1.770234 18 6 0 2.648904 -0.973442 1.062967 19 6 0 -5.305008 -1.120558 0.183604 20 6 0 -4.850702 -0.475138 -2.109708 21 6 0 -3.110324 2.667041 1.364968 22 6 0 2.401548 -1.319459 2.369137 23 6 0 -5.723653 -0.901299 -1.120632 24 6 0 3.943666 -0.566211 0.497777 25 6 0 -2.651641 3.756991 -0.358267 26 6 0 5.123776 -0.594229 1.256809 27 6 0 4.009799 -0.135863 -0.835932 28 6 0 6.332517 -0.201165 0.706595 29 6 0 5.213762 0.258915 -1.397546 30 6 0 6.385029 0.229482 -0.627699 31 6 0 7.629999 0.635333 -1.199655 32 1 0 -1.532185 -2.011896 1.029116 33 1 0 -0.368545 1.026912 1.163398 34 1 0 -1.846955 0.412248 1.940018 35 1 0 -0.149328 -2.116107 -1.698022 36 1 0 -1.796415 -2.689610 -1.361293 37 1 0 -0.407173 -3.491267 -0.606812 38 1 0 -1.060914 1.227193 -1.329427 39 1 0 -2.812360 0.062939 -2.526417 40 1 0 -5.990990 -1.455088 0.952569 41 1 0 -5.211089 -0.316757 -3.119853 42 1 0 -3.525272 2.297395 2.292376 43 1 0 3.084629 -1.357248 3.205626 44 1 0 -2.664873 4.518206 -1.126288 45 1 0 5.105357 -0.931789 2.287784 46 1 0 3.098866 -0.115008 -1.423452 47 1 0 7.238928 -0.227728 1.301944 48 1 0 5.253792 0.591500 -2.429422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617034 4.273531 6.296784 0.000000 5 N 5.082227 3.624910 6.201673 2.933678 0.000000 6 N 2.562475 5.333392 8.719366 3.128158 4.801180 7 N 5.938635 4.748929 6.550723 2.775181 1.351247 8 N 7.163065 4.986703 6.395916 4.786429 2.190048 9 N 9.353602 12.848902 15.794990 9.548446 11.073433 10 C 3.865681 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095546 6.367922 2.392393 3.840790 12 C 3.678672 2.966417 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914540 4.095188 6.384351 2.817511 5.028015 15 C 1.750722 4.145907 7.837320 3.025211 4.304430 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746466 3.664073 18 C 2.538467 6.256527 9.976976 4.400745 5.651990 19 C 6.534987 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664771 21 C 5.965219 3.828393 6.106281 4.205250 1.342482 22 C 1.712683 6.006513 10.151276 5.143891 5.872012 23 C 7.496050 3.590946 1.340439 4.994201 5.001889 24 C 3.979872 7.634907 11.136475 5.195811 6.602801 25 C 7.080396 5.384754 6.622719 4.018834 2.089812 26 C 4.705027 8.721810 12.439276 6.561691 7.726362 27 C 4.975405 8.065369 11.080715 4.916719 6.685076 28 C 6.079799 9.997394 13.544350 7.483949 8.743504 29 C 6.293330 9.428180 12.302577 6.086271 7.834820 30 C 6.767832 10.320448 13.487715 7.284345 8.796814 31 C 8.192768 11.710772 14.747765 8.509182 10.032845 32 H 2.768924 2.337456 6.070991 3.304351 4.108797 33 H 3.281932 3.894370 7.443695 2.594454 2.073030 34 H 3.417234 2.309835 6.349838 3.355151 2.059583 35 H 4.381171 4.954092 6.941217 2.530435 5.193519 36 H 4.784078 3.906936 5.449333 3.102888 5.175856 37 H 3.818345 4.601062 7.067701 3.847415 5.940174 38 H 5.212766 4.606599 6.395265 0.977250 2.438296 39 H 6.468852 4.493978 4.498285 2.323332 3.857476 40 H 6.936271 2.570783 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755392 5.459472 42 H 5.871478 3.456304 6.131601 4.880718 2.132127 43 H 2.447495 6.816434 11.110281 6.188829 6.697116 44 H 8.014290 6.386468 7.119738 4.612986 3.131045 45 H 4.436512 8.693153 12.674530 7.056903 7.969495 46 H 4.904953 7.449206 10.160061 3.991713 6.035552 47 H 6.779533 10.853121 14.536373 8.521740 9.646730 48 H 7.116722 9.907969 12.424437 6.242481 8.143297 6 7 8 9 10 6 N 0.000000 7 N 5.080891 0.000000 8 N 6.952010 2.254707 0.000000 9 N 7.611990 10.676778 12.660518 0.000000 10 C 3.230500 2.975419 4.499765 10.382421 0.000000 11 C 2.496044 4.453128 5.942887 10.050173 1.562221 12 C 3.576095 2.428145 3.608965 10.422961 1.547223 13 C 4.672469 3.426076 4.412437 11.827501 1.535093 14 C 3.026178 5.382612 7.027507 10.100897 2.553142 15 C 1.298411 4.886946 6.492975 8.871848 2.558050 16 C 5.521873 4.314759 4.692218 12.926483 2.578010 17 C 5.501462 3.710445 4.733531 12.223988 2.548253 18 C 1.377274 5.983636 7.747552 6.865743 4.441287 19 C 6.852738 5.238434 5.244933 14.224472 3.868080 20 C 6.836808 4.739313 5.279499 13.578416 3.844315 21 C 6.047557 2.198887 1.323797 12.256807 3.604879 22 C 2.314830 6.472395 7.941186 7.775517 4.816921 23 C 7.397400 5.390796 5.497436 14.498380 4.333290 24 C 2.453698 6.695424 8.589943 5.395711 5.549987 25 C 6.389798 1.323809 1.353345 11.708173 4.126834 26 C 3.743716 7.869947 9.652249 4.833087 6.837294 27 C 2.829705 6.504049 8.578902 4.834629 5.611636 28 C 4.878239 8.727387 10.575652 3.510892 7.936248 29 C 4.214945 7.513383 9.602050 3.512208 6.903731 30 C 5.072153 8.572614 10.557403 2.592130 7.970542 31 C 6.467045 9.703303 11.692454 1.163215 9.287998 32 H 3.329220 4.968465 6.100973 10.939477 2.143845 33 H 2.953892 2.732270 4.161703 9.445738 2.160033 34 H 4.058621 3.303134 3.920167 11.106476 2.194103 35 H 2.796802 5.288854 7.173234 9.317573 2.830948 36 H 4.063813 5.509394 6.984554 11.065744 2.767572 37 H 3.259729 6.386859 7.986839 10.144142 3.502147 38 H 3.784301 1.920953 4.054827 9.713909 1.934193 39 H 5.275004 3.556066 4.966231 11.523851 2.708455 40 H 7.583887 6.074433 5.800372 15.062701 4.730981 41 H 7.579307 5.315200 5.866285 13.989920 4.713850 42 H 6.400657 3.228130 2.152204 12.865246 4.014451 43 H 3.358708 7.332370 8.683294 7.747243 5.836507 44 H 7.092501 2.103195 2.149898 11.865593 4.960893 45 H 4.107471 8.278687 9.903490 5.634071 7.128762 46 H 2.448436 5.767142 7.925070 5.654349 4.831180 47 H 5.844941 9.674006 11.445118 3.492674 8.914875 48 H 4.844084 7.654212 9.803411 3.495211 7.231023 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907369 3.874773 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823902 4.489787 17 C 3.571329 3.640446 1.397044 3.631525 4.920517 18 C 3.675442 4.447957 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843040 5.827832 20 C 4.745802 4.806716 2.442544 4.686085 6.173133 21 C 4.908205 2.534498 3.629880 6.126947 5.435962 22 C 3.914558 4.584133 6.196350 4.756261 2.439079 23 C 5.073099 5.090641 2.798316 5.182666 6.530476 24 C 4.940821 5.567718 7.048562 5.332428 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171469 6.703857 8.343158 6.608389 4.731172 27 C 5.220692 5.820136 7.063414 5.376959 4.121372 28 C 7.362928 7.831453 9.447001 7.683551 5.978546 29 C 6.583099 7.086864 8.333314 6.649107 5.506992 30 C 7.545433 8.004240 9.448403 7.706635 6.308485 31 C 8.919914 9.326011 10.747595 9.012805 7.719117 32 H 1.094335 2.818096 2.631791 2.150943 2.107862 33 H 2.796054 1.093026 3.466485 4.146350 2.575292 34 H 2.766660 1.089895 2.829640 4.236562 3.126328 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240451 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782918 3.749744 39 H 3.760717 3.872409 2.130288 3.644007 4.947968 40 H 5.149924 5.091997 3.427693 5.618950 6.467338 41 H 5.629703 5.714106 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937487 6.406012 5.621940 43 H 4.948865 5.462842 7.198157 5.796422 3.499115 44 H 6.491054 4.461079 5.036183 7.287879 6.982682 45 H 6.358787 6.879223 8.610641 6.916133 4.862338 46 H 4.567016 5.222648 6.218373 4.615587 3.712671 47 H 8.302758 8.732991 10.430692 8.659017 6.875660 48 H 7.045937 7.519647 8.582948 6.977711 6.137404 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823786 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309852 6.820046 4.534111 4.997557 22 C 6.660712 7.300263 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804682 1.470268 9.270597 9.173232 25 C 4.905289 4.346990 7.245184 5.578930 5.080780 26 C 9.131363 9.162635 2.511249 10.497063 10.527955 27 C 8.120305 7.586616 2.481812 9.422033 8.958018 28 C 10.327250 10.157327 3.780532 11.685495 11.535641 29 C 9.441320 8.755232 3.761825 10.726020 10.116296 30 C 10.472345 9.980837 4.273641 11.795668 11.354932 31 C 11.817821 11.198609 5.702537 13.126727 12.563011 32 H 2.737931 3.852544 4.308252 3.967816 4.819377 33 H 4.139407 4.492945 3.621671 5.471772 5.749705 34 H 2.893095 4.124678 4.785615 4.170445 5.119592 35 H 4.558655 3.845913 4.093757 5.577873 4.996516 36 H 3.360825 3.004088 5.346319 4.142324 3.846125 37 H 4.537182 4.632408 4.297349 5.498527 5.576798 38 H 4.024716 2.906760 4.932453 5.080701 4.227205 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927862 3.401138 1.084138 42 H 3.702270 4.801585 7.094383 4.392810 5.368617 43 H 7.579188 8.339884 2.219944 8.920462 9.591682 44 H 5.792385 4.898226 7.949041 6.362530 5.538812 45 H 9.254316 9.553986 2.745191 10.622566 10.893556 46 H 7.358382 6.627587 2.668643 8.615036 7.987256 47 H 11.258212 11.187099 4.656342 12.625298 12.564224 48 H 9.781275 8.837843 4.629392 11.011235 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073533 8.852809 0.000000 24 C 7.807991 2.539193 9.807578 0.000000 25 C 2.089958 7.664450 5.631884 7.932274 0.000000 26 C 8.857087 3.028822 11.109151 1.403415 9.055314 27 C 7.962185 3.776220 9.767652 1.402980 7.730282 28 C 9.890769 4.412160 12.213934 2.425587 9.875021 29 C 9.095107 4.958600 11.002264 2.426154 8.670710 30 C 10.003707 5.219997 12.171352 2.803582 9.704500 31 C 11.227630 6.625269 13.442005 4.232497 10.777978 32 H 4.949320 4.213000 4.839757 5.688345 6.038052 33 H 3.201251 3.825268 6.132860 4.645025 3.870572 34 H 2.647805 4.607898 5.110946 6.047209 4.137263 35 H 6.405303 4.866559 5.734303 4.896562 6.523020 36 H 6.152444 5.780684 4.321940 6.396366 6.579980 37 H 7.008544 4.632702 5.936068 5.357786 7.591881 38 H 3.678724 5.670401 5.129835 5.621458 3.142204 39 H 4.691803 7.284387 3.373665 7.428692 4.286342 40 H 5.045816 8.512329 2.162479 9.984705 6.327346 41 H 5.781858 9.438573 2.145062 9.846777 5.547302 42 H 1.081159 6.943681 5.168476 8.197918 3.149533 43 H 7.613170 1.080622 9.823961 2.948921 8.471220 44 H 3.135538 8.483215 6.223118 8.494803 1.081424 45 H 9.016684 2.732671 11.352783 2.165017 9.442313 46 H 7.353171 4.039886 8.862662 2.146716 7.013938 47 H 10.746659 5.072576 13.204206 3.408813 10.791554 48 H 9.416141 5.900274 11.155522 3.409577 8.763897 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809070 6.140968 8.076900 7.520178 8.393514 33 H 5.727339 4.951693 6.827963 6.189540 7.032402 34 H 7.076077 6.504452 8.294660 7.811310 8.625087 35 H 6.233199 4.686460 7.173807 5.873139 7.024614 36 H 7.689872 6.364727 8.749175 7.605110 8.717527 37 H 6.515928 5.551655 7.614016 6.803238 7.744574 38 H 6.946696 5.273859 7.800539 6.349312 7.545191 39 H 8.816287 7.031295 9.703138 8.107490 9.392807 40 H 11.152204 10.244748 12.389579 11.576153 12.589713 41 H 11.226825 9.501252 12.161822 10.581837 11.873465 42 H 9.178231 8.513774 10.292400 9.702661 10.536468 43 H 2.922022 4.322258 4.257989 5.323005 5.301390 44 H 9.616610 8.142230 10.323998 8.960358 10.027086 45 H 1.084986 3.404607 2.130703 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349495 3.256753 0.000000 34 H 9.985989 2.608696 1.779507 0.000000 35 H 8.266603 3.059483 4.256095 4.744455 0.000000 36 H 9.996932 2.498634 4.714383 4.530202 1.776285 37 H 9.054084 2.475975 4.852739 4.878190 1.774342 38 H 8.712009 4.034416 2.594930 3.459951 3.484897 39 H 10.541859 4.311103 4.529482 4.582910 3.539240 40 H 13.947518 4.494089 6.149525 4.651346 6.448844 41 H 13.018725 5.798429 6.603175 6.119734 5.557039 42 H 11.806642 4.913065 3.585198 2.548466 6.840999 43 H 6.636059 5.145943 4.666832 5.390120 5.922847 44 H 11.003021 6.969288 4.764968 5.189423 7.118213 45 H 4.581694 6.841626 5.921516 7.089572 6.700819 46 H 4.598290 5.573141 4.474227 6.004338 3.824990 47 H 2.675034 8.954893 7.711482 9.130716 8.194638 48 H 2.675931 8.049139 6.686450 8.339350 6.087675 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818030 0.000000 39 H 3.156926 4.701296 2.419883 0.000000 40 H 4.946964 6.144648 6.058695 4.950903 0.000000 41 H 4.514749 6.282555 4.776334 2.500048 4.299844 42 H 6.419381 7.185849 4.509528 5.359273 4.685721 43 H 6.815903 5.592978 6.665700 8.345521 9.351614 44 H 7.263749 8.337788 3.666704 4.672421 7.145974 45 H 8.002510 6.731835 7.467819 9.319670 11.188635 46 H 5.531384 4.935416 4.371968 6.015878 9.490351 47 H 9.736073 8.529765 8.827699 10.759610 13.291320 48 H 7.849331 7.213697 6.441243 8.084033 11.919375 41 42 43 44 45 41 H 0.000000 42 H 6.242435 0.000000 43 H 10.483952 7.607971 0.000000 44 H 5.816733 4.166479 9.292104 0.000000 45 H 11.664042 9.214956 2.259822 10.086367 0.000000 46 H 8.483739 7.969081 4.792883 7.401058 4.297256 47 H 13.212234 11.100684 4.707231 11.247465 2.453509 48 H 10.526888 10.113230 6.344814 8.934340 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3894281329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2529 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000404 -0.000002623 -0.000001786 2 9 0.000000332 -0.000001893 -0.000000356 3 9 -0.000000287 0.000001213 0.000000244 4 8 -0.000000161 0.000001225 0.000000481 5 7 0.000000373 -0.000000960 0.000002288 6 7 0.000000008 -0.000000282 -0.000001041 7 7 -0.000000278 0.000000420 0.000003256 8 7 0.000000096 -0.000000635 0.000004208 9 7 -0.000000442 0.000001870 -0.000000496 10 6 0.000000003 0.000000090 0.000000252 11 6 0.000000115 -0.000000293 -0.000001279 12 6 0.000000224 -0.000001078 0.000001109 13 6 -0.000000137 0.000000377 0.000000049 14 6 -0.000000112 0.000000855 -0.000002362 15 6 0.000000360 -0.000000793 -0.000001525 16 6 0.000000201 -0.000000598 0.000000008 17 6 -0.000000337 0.000001685 0.000000466 18 6 0.000000163 -0.000001002 -0.000001448 19 6 -0.000000031 -0.000000369 -0.000000085 20 6 -0.000000382 0.000001969 0.000000514 21 6 0.000000123 -0.000001417 0.000003328 22 6 0.000000532 -0.000002334 -0.000001705 23 6 -0.000000099 0.000000976 0.000000204 24 6 -0.000000033 -0.000000419 -0.000001271 25 6 -0.000000228 0.000000136 0.000004640 26 6 0.000000367 -0.000001100 -0.000001458 27 6 -0.000000137 0.000000954 -0.000000900 28 6 0.000000108 -0.000000534 -0.000001334 29 6 -0.000000248 0.000001476 -0.000000475 30 6 -0.000000155 0.000000797 -0.000000891 31 6 -0.000000114 0.000001422 -0.000000726 32 1 0.000000276 -0.000001120 -0.000001630 33 1 0.000000177 -0.000001213 0.000001209 34 1 0.000000300 -0.000002043 0.000000875 35 1 -0.000000259 0.000001697 -0.000002007 36 1 -0.000000176 0.000001309 -0.000002288 37 1 -0.000000024 0.000000576 -0.000003369 38 1 -0.000000301 0.000001319 0.000001519 39 1 -0.000000454 0.000002455 0.000000707 40 1 0.000000236 -0.000001164 -0.000000229 41 1 -0.000000575 0.000002982 0.000000746 42 1 0.000000244 -0.000002475 0.000003254 43 1 0.000000674 -0.000003168 -0.000001837 44 1 -0.000000342 0.000000996 0.000005208 45 1 0.000000453 -0.000002202 -0.000001718 46 1 -0.000000231 0.000001483 -0.000000585 47 1 0.000000249 -0.000001128 -0.000001458 48 1 -0.000000476 0.000002562 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005208 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000050 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -2.46D-11 DEPred=-6.63D-12 R= 3.70D+00 Trust test= 3.70D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00144 0.00270 0.00344 0.00514 Eigenvalues --- 0.00573 0.00975 0.01282 0.01494 0.01504 Eigenvalues --- 0.01802 0.01935 0.01961 0.02054 0.02063 Eigenvalues --- 0.02125 0.02133 0.02160 0.02161 0.02177 Eigenvalues --- 0.02181 0.02191 0.02203 0.02217 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02470 Eigenvalues --- 0.02506 0.02698 0.02911 0.03881 0.04140 Eigenvalues --- 0.04845 0.04971 0.05424 0.05601 0.05688 Eigenvalues --- 0.05722 0.05897 0.06133 0.06668 0.06973 Eigenvalues --- 0.07441 0.08186 0.08527 0.09307 0.12341 Eigenvalues --- 0.14595 0.14933 0.15680 0.15969 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16029 0.16095 0.16130 0.16873 0.17403 Eigenvalues --- 0.17827 0.18803 0.20293 0.21943 0.22098 Eigenvalues --- 0.22685 0.22793 0.23375 0.23813 0.24133 Eigenvalues --- 0.24155 0.24655 0.24783 0.24947 0.25013 Eigenvalues --- 0.25169 0.25794 0.25831 0.26313 0.26933 Eigenvalues --- 0.27630 0.28425 0.29159 0.29585 0.30986 Eigenvalues --- 0.32306 0.32866 0.33622 0.34439 0.34477 Eigenvalues --- 0.34500 0.34547 0.34825 0.34991 0.35354 Eigenvalues --- 0.35399 0.35431 0.35467 0.35486 0.35544 Eigenvalues --- 0.35572 0.35652 0.35686 0.35995 0.36078 Eigenvalues --- 0.36287 0.41263 0.41924 0.42352 0.42454 Eigenvalues --- 0.42917 0.44104 0.44956 0.45584 0.46328 Eigenvalues --- 0.46513 0.46698 0.47291 0.47474 0.47570 Eigenvalues --- 0.47770 0.48788 0.49391 0.50176 0.51901 Eigenvalues --- 0.53104 0.54196 0.55974 0.56820 0.61200 Eigenvalues --- 0.64296 0.66223 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.92790079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32609 0.67391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.374928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718977 2.571737 2 9 0 -3.568840 -1.114860 1.743987 3 9 0 -7.012122 -1.112368 -1.424065 4 8 0 -0.871096 0.270600 -1.266951 5 7 0 -2.118236 2.042417 0.710870 6 7 0 1.546815 -1.022802 0.238438 7 7 0 -1.809852 2.736453 -0.406754 8 7 0 -3.471541 3.764282 0.718441 9 7 0 8.643697 0.965895 -1.664649 10 6 0 -1.558201 -0.216474 -0.142147 11 6 0 -0.888706 -1.568580 0.262967 12 6 0 -1.428076 0.804229 1.013332 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805904 -2.525833 -0.929192 15 6 0 0.475536 -1.388877 0.874221 16 6 0 -3.968698 -0.894934 0.470494 17 6 0 -3.518011 -0.261964 -1.770234 18 6 0 2.648905 -0.973441 1.062965 19 6 0 -5.305007 -1.120562 0.183598 20 6 0 -4.850701 -0.475128 -2.109710 21 6 0 -3.110328 2.667036 1.364982 22 6 0 2.401547 -1.319460 2.369134 23 6 0 -5.723652 -0.901296 -1.120637 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651645 3.756994 -0.358249 26 6 0 5.123770 -0.594187 1.256821 27 6 0 4.009808 -0.135906 -0.835947 28 6 0 6.332512 -0.201127 0.706605 29 6 0 5.213772 0.258868 -1.397562 30 6 0 6.385032 0.229475 -0.627703 31 6 0 7.630003 0.635321 -1.199660 32 1 0 -1.532183 -2.011898 1.029111 33 1 0 -0.368549 1.026909 1.163407 34 1 0 -1.846960 0.412240 1.940021 35 1 0 -0.149327 -2.116098 -1.698029 36 1 0 -1.796414 -2.689602 -1.361302 37 1 0 -0.407172 -3.491262 -0.606824 38 1 0 -1.060915 1.227200 -1.329419 39 1 0 -2.812359 0.062953 -2.526415 40 1 0 -5.990990 -1.455097 0.952561 41 1 0 -5.211088 -0.316743 -3.119854 42 1 0 -3.525276 2.297386 2.292388 43 1 0 3.084628 -1.357254 3.205624 44 1 0 -2.664876 4.518212 -1.126266 45 1 0 5.105345 -0.931708 2.287808 46 1 0 3.098881 -0.115083 -1.423477 47 1 0 7.238916 -0.227657 1.301965 48 1 0 5.253808 0.591417 -2.429450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617031 4.273531 6.296785 0.000000 5 N 5.082224 3.624912 6.201673 2.933678 0.000000 6 N 2.562475 5.333393 8.719366 3.128159 4.801183 7 N 5.938632 4.748930 6.550722 2.775181 1.351247 8 N 7.163062 4.986707 6.395918 4.786429 2.190048 9 N 9.353603 12.848907 15.794991 9.548449 11.073445 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678669 2.966417 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914542 4.095185 6.384350 2.817512 5.028015 15 C 1.750721 4.145908 7.837321 3.025211 4.304430 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256528 9.976977 4.400744 5.651991 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965216 3.828396 6.106282 4.205251 1.342482 22 C 1.712683 6.006513 10.151277 5.143889 5.872010 23 C 7.496050 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634909 11.136476 5.195811 6.602805 25 C 7.080392 5.384757 6.622720 4.018835 2.089812 26 C 4.705028 8.721806 12.439274 6.561684 7.726344 27 C 4.975406 8.065378 11.080718 4.916730 6.685108 28 C 6.079799 9.997392 13.544348 7.483943 8.743492 29 C 6.293330 9.428189 12.302581 6.086281 7.834851 30 C 6.767832 10.320451 13.487716 7.284347 8.796823 31 C 8.192769 11.710776 14.747766 8.509185 10.032856 32 H 2.768924 2.337455 6.070993 3.304351 4.108797 33 H 3.281927 3.894370 7.443695 2.594454 2.073030 34 H 3.417233 2.309835 6.349836 3.355151 2.059583 35 H 4.381171 4.954091 6.941217 2.530436 5.193519 36 H 4.784079 3.906933 5.449332 3.102888 5.175855 37 H 3.818348 4.601059 7.067701 3.847415 5.940174 38 H 5.212763 4.606600 6.395265 0.977250 2.438296 39 H 6.468851 4.493978 4.498285 2.323332 3.857474 40 H 6.936271 2.570783 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459470 42 H 5.871476 3.456308 6.131602 4.880719 2.132127 43 H 2.447494 6.816435 11.110282 6.188827 6.697116 44 H 8.014286 6.386470 7.119738 4.612986 3.131045 45 H 4.436513 8.693145 12.674528 7.056890 7.969459 46 H 4.904954 7.449220 10.160067 3.991737 6.035607 47 H 6.779533 10.853115 14.536370 8.521730 9.646706 48 H 7.116723 9.907981 12.424441 6.242498 8.143344 6 7 8 9 10 6 N 0.000000 7 N 5.080894 0.000000 8 N 6.952012 2.254707 0.000000 9 N 7.611989 10.676791 12.660532 0.000000 10 C 3.230501 2.975419 4.499766 10.382424 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576098 2.428145 3.608965 10.422971 1.547222 13 C 4.672470 3.426076 4.412439 11.827503 1.535093 14 C 3.026178 5.382612 7.027508 10.100892 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521874 4.314760 4.692221 12.926486 2.578010 17 C 5.501463 3.710443 4.733532 12.223989 2.548253 18 C 1.377274 5.983636 7.747553 6.865744 4.441287 19 C 6.852739 5.238433 5.244936 14.224474 3.868080 20 C 6.836809 4.739312 5.279500 13.578417 3.844316 21 C 6.047560 2.198887 1.323797 12.256820 3.604880 22 C 2.314830 6.472393 7.941184 7.775518 4.816920 23 C 7.397401 5.390795 5.497438 14.498381 4.333290 24 C 2.453698 6.695427 8.589947 5.395712 5.549989 25 C 6.389800 1.323809 1.353345 11.708187 4.126835 26 C 3.743717 7.869927 9.652227 4.833087 6.837289 27 C 2.829704 6.504083 8.578938 4.834629 5.611647 28 C 4.878240 8.727372 10.575635 3.510892 7.936244 29 C 4.214943 7.513417 9.602086 3.512208 6.903741 30 C 5.072153 8.572623 10.557414 2.592130 7.970545 31 C 6.467045 9.703315 11.692467 1.163215 9.288002 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953895 2.732270 4.161703 9.445750 2.160033 34 H 4.058625 3.303134 3.920167 11.106487 2.194103 35 H 2.796801 5.288854 7.173235 9.317567 2.830948 36 H 4.063812 5.509393 6.984555 11.065739 2.767571 37 H 3.259729 6.386859 7.986840 10.144135 3.502147 38 H 3.784302 1.920953 4.054828 9.713915 1.934193 39 H 5.275005 3.556063 4.966231 11.523852 2.708455 40 H 7.583888 6.074433 5.800375 15.062703 4.730981 41 H 7.579308 5.315197 5.866285 13.989920 4.713850 42 H 6.400661 3.228130 2.152204 12.865259 4.014453 43 H 3.358708 7.332370 8.683293 7.747246 5.836507 44 H 7.092502 2.103195 2.149898 11.865607 4.960894 45 H 4.107475 8.278648 9.903444 5.634070 7.128751 46 H 2.448433 5.767204 7.925132 5.654349 4.831200 47 H 5.844943 9.673979 11.445085 3.492674 8.914867 48 H 4.844082 7.654265 9.803469 3.495211 7.231038 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823901 4.489787 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447959 5.911970 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843038 5.827832 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534498 3.629882 6.126948 5.435963 22 C 3.914558 4.584132 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182665 6.530476 24 C 4.940821 5.567722 7.048563 5.332427 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146400 26 C 6.171471 6.703845 8.343154 6.608399 4.731173 27 C 5.220690 5.820161 7.063422 5.376944 4.121371 28 C 7.362929 7.831445 9.446998 7.683558 5.978546 29 C 6.583097 7.086887 8.333321 6.649093 5.506991 30 C 7.545432 8.004248 9.448405 7.706632 6.308485 31 C 8.919913 9.326020 10.747597 9.012801 7.719117 32 H 1.094335 2.818095 2.631793 2.150944 2.107861 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126330 35 H 2.166094 4.185090 3.545833 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782919 3.749743 39 H 3.760718 3.872408 2.130288 3.644008 4.947968 40 H 5.149924 5.091997 3.427693 5.618948 6.467339 41 H 5.629705 5.714105 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937489 6.406013 5.621942 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358791 6.879197 8.610633 6.916154 4.862342 46 H 4.567012 5.222691 6.218387 4.615558 3.712669 47 H 8.302760 8.732974 10.430686 8.659030 6.875661 48 H 7.045934 7.519681 8.582959 6.977689 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823787 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771544 4.309852 6.820048 4.534113 4.997557 22 C 6.660712 7.300263 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804683 1.470268 9.270599 9.173232 25 C 4.905291 4.346990 7.245184 5.578932 5.080780 26 C 9.131360 9.162631 2.511249 10.497060 10.527952 27 C 8.120313 7.586622 2.481812 9.422038 8.958022 28 C 10.327248 10.157324 3.780532 11.685493 11.535638 29 C 9.441327 8.755237 3.761825 10.726025 10.116300 30 C 10.472347 9.980838 4.273642 11.795670 11.354933 31 C 11.817824 11.198610 5.702537 13.126729 12.563011 32 H 2.737931 3.852546 4.308252 3.967818 4.819379 33 H 4.139407 4.492945 3.621673 5.471771 5.749704 34 H 2.893094 4.124677 4.785618 4.170444 5.119591 35 H 4.558654 3.845914 4.093758 5.577871 4.996517 36 H 3.360823 3.004088 5.346320 4.142322 3.846125 37 H 4.537180 4.632408 4.297351 5.498525 5.576798 38 H 4.024717 2.906759 4.932453 5.080701 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702274 4.801586 7.094385 4.392813 5.368617 43 H 7.579188 8.339884 2.219944 8.920463 9.591682 44 H 5.792387 4.898226 7.949041 6.362531 5.538812 45 H 9.254310 9.553980 2.745192 10.622561 10.893552 46 H 7.358394 6.627599 2.668642 8.615046 7.987265 47 H 11.258207 11.187093 4.656342 12.625294 12.564219 48 H 9.781285 8.837852 4.629392 11.011243 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073534 8.852809 0.000000 24 C 7.807995 2.539193 9.807579 0.000000 25 C 2.089958 7.664447 5.631885 7.932277 0.000000 26 C 8.857068 3.028821 11.109149 1.403415 9.055291 27 C 7.962218 3.776222 9.767657 1.402980 7.730318 28 C 9.890755 4.412160 12.213932 2.425587 9.875004 29 C 9.095140 4.958601 11.002269 2.426154 8.670746 30 C 10.003717 5.219998 12.171353 2.803583 9.704510 31 C 11.227643 6.625270 13.442006 4.232497 10.777991 32 H 4.949321 4.213000 4.839759 5.688345 6.038053 33 H 3.201250 3.825266 6.132859 4.645030 3.870572 34 H 2.647805 4.607900 5.110944 6.047215 4.137262 35 H 6.405305 4.866559 5.734302 4.896561 6.523021 36 H 6.152444 5.780685 4.321939 6.396365 6.579980 37 H 7.008545 4.632705 5.936067 5.357786 7.591881 38 H 3.678725 5.670399 5.129834 5.621460 3.142204 39 H 4.691802 7.284387 3.373665 7.428692 4.286341 40 H 5.045818 8.512329 2.162479 9.984706 6.327349 41 H 5.781858 9.438573 2.145062 9.846778 5.547301 42 H 1.081159 6.943681 5.168478 8.197923 3.149533 43 H 7.613170 1.080622 9.823962 2.948922 8.471219 44 H 3.135537 8.483212 6.223119 8.494805 1.081424 45 H 9.016643 2.732670 11.352779 2.165017 9.442268 46 H 7.353228 4.039888 8.862670 2.146716 7.014002 47 H 10.746631 5.072575 13.204202 3.408813 10.791522 48 H 9.416193 5.900276 11.155529 3.409577 8.763957 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140965 8.076901 7.520175 8.393514 33 H 5.727324 4.951723 6.827953 6.189568 7.032412 34 H 7.076068 6.504475 8.294654 7.811333 8.625097 35 H 6.233209 4.686443 7.173814 5.873123 7.024610 36 H 7.689881 6.364713 8.749181 7.605097 8.717524 37 H 6.515945 5.551632 7.614028 6.803216 7.744569 38 H 6.946684 5.273880 7.800530 6.349332 7.545196 39 H 8.816283 7.031301 9.703134 8.107495 9.392807 40 H 11.152202 10.244754 12.389577 11.576158 12.589715 41 H 11.226823 9.501256 12.161820 10.581840 11.873465 42 H 9.178213 8.513806 10.292388 9.702693 10.536478 43 H 2.922020 4.322261 4.257989 5.323009 5.301393 44 H 9.616586 8.142267 10.323980 8.960397 10.027096 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349506 3.256752 0.000000 34 H 9.985999 2.608695 1.779508 0.000000 35 H 8.266598 3.059483 4.256097 4.744455 0.000000 36 H 9.996928 2.498634 4.714383 4.530200 1.776284 37 H 9.054078 2.475974 4.852739 4.878190 1.774342 38 H 8.712015 4.034417 2.594931 3.459952 3.484897 39 H 10.541860 4.311104 4.529482 4.582909 3.539241 40 H 13.947521 4.494090 6.149525 4.651345 6.448842 41 H 13.018725 5.798431 6.603175 6.119732 5.557040 42 H 11.806655 4.913066 3.585197 2.548467 6.841001 43 H 6.636061 5.145942 4.666831 5.390123 5.922847 44 H 11.003034 6.969289 4.764968 5.189423 7.118214 45 H 4.581693 6.841631 5.921484 7.089548 6.700839 46 H 4.598290 5.573136 4.474279 6.004376 3.824957 47 H 2.675034 8.954895 7.711462 9.130702 8.194651 48 H 2.675931 8.049135 6.686492 8.339382 6.087650 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818030 0.000000 39 H 3.156927 4.701298 2.419882 0.000000 40 H 4.946962 6.144646 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419382 7.185851 4.509529 5.359273 4.685724 43 H 6.815903 5.592979 6.665699 8.345521 9.351615 44 H 7.263749 8.337789 3.666704 4.672420 7.145976 45 H 8.002529 6.731868 7.467796 9.319664 11.188631 46 H 5.531358 4.935374 4.372010 6.015889 9.490360 47 H 9.736085 8.529786 8.827683 10.759604 13.291317 48 H 7.849309 7.213663 6.441275 8.084042 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242435 0.000000 43 H 10.483952 7.607971 0.000000 44 H 5.816733 4.166479 9.292102 0.000000 45 H 11.664038 9.214916 2.259816 10.086320 0.000000 46 H 8.483746 7.969134 4.792887 7.401124 4.297256 47 H 13.212230 11.100658 4.707230 11.247430 2.453508 48 H 10.526893 10.113278 6.344818 8.934403 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891692344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3497 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3456 3180. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000526 -0.000002602 -0.000001749 2 9 0.000000346 -0.000001884 -0.000000383 3 9 -0.000000249 0.000001220 0.000000249 4 8 -0.000000224 0.000001247 0.000000522 5 7 0.000000098 -0.000000788 0.000002518 6 7 0.000000053 -0.000000237 -0.000001188 7 7 -0.000000169 0.000000346 0.000003232 8 7 0.000000016 -0.000000812 0.000004513 9 7 -0.000000327 0.000001905 -0.000000535 10 6 -0.000000023 0.000000094 0.000000156 11 6 0.000000110 -0.000000327 -0.000001317 12 6 0.000000172 -0.000001080 0.000001151 13 6 -0.000000085 0.000000361 0.000000233 14 6 -0.000000112 0.000000898 -0.000002301 15 6 0.000000207 -0.000000858 -0.000001471 16 6 0.000000153 -0.000000596 -0.000000081 17 6 -0.000000342 0.000001672 0.000000445 18 6 0.000000294 -0.000001017 -0.000001361 19 6 0.000000026 -0.000000355 -0.000000095 20 6 -0.000000367 0.000001978 0.000000497 21 6 0.000000200 -0.000001523 0.000003339 22 6 0.000000459 -0.000002333 -0.000001733 23 6 -0.000000152 0.000000947 0.000000279 24 6 0.000000079 -0.000000420 -0.000001221 25 6 -0.000000154 0.000000253 0.000004357 26 6 0.000000224 -0.000001148 -0.000001481 27 6 -0.000000152 0.000000930 -0.000000753 28 6 0.000000123 -0.000000576 -0.000001265 29 6 -0.000000309 0.000001535 -0.000000615 30 6 -0.000000129 0.000000781 -0.000000842 31 6 -0.000000195 0.000001413 -0.000000707 32 1 0.000000247 -0.000001109 -0.000001658 33 1 0.000000187 -0.000001211 0.000001193 34 1 0.000000343 -0.000002031 0.000000856 35 1 -0.000000249 0.000001691 -0.000002026 36 1 -0.000000177 0.000001301 -0.000002294 37 1 -0.000000011 0.000000577 -0.000003366 38 1 -0.000000285 0.000001278 0.000001527 39 1 -0.000000464 0.000002455 0.000000673 40 1 0.000000231 -0.000001150 -0.000000260 41 1 -0.000000565 0.000002983 0.000000739 42 1 0.000000346 -0.000002436 0.000003086 43 1 0.000000634 -0.000003170 -0.000001854 44 1 -0.000000339 0.000001041 0.000005158 45 1 0.000000457 -0.000002193 -0.000001793 46 1 -0.000000250 0.000001507 -0.000000603 47 1 0.000000258 -0.000001138 -0.000001478 48 1 -0.000000461 0.000002583 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000012 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 71 DE= -1.27D-11 DEPred=-1.37D-11 R= 9.26D-01 Trust test= 9.26D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00210 0.00284 0.00343 0.00495 Eigenvalues --- 0.00552 0.00969 0.01283 0.01494 0.01504 Eigenvalues --- 0.01801 0.01890 0.01957 0.02053 0.02064 Eigenvalues --- 0.02125 0.02132 0.02154 0.02162 0.02177 Eigenvalues --- 0.02180 0.02190 0.02202 0.02216 0.02231 Eigenvalues --- 0.02241 0.02260 0.02267 0.02293 0.02468 Eigenvalues --- 0.02505 0.02692 0.02907 0.03817 0.04001 Eigenvalues --- 0.04763 0.04983 0.05431 0.05595 0.05687 Eigenvalues --- 0.05720 0.05830 0.06138 0.06674 0.06911 Eigenvalues --- 0.07373 0.08130 0.08522 0.09290 0.12095 Eigenvalues --- 0.13973 0.14645 0.15709 0.15968 0.15991 Eigenvalues --- 0.16000 0.16004 0.16004 0.16005 0.16007 Eigenvalues --- 0.16018 0.16092 0.16121 0.16825 0.17415 Eigenvalues --- 0.17829 0.18736 0.19829 0.21917 0.22184 Eigenvalues --- 0.22667 0.22713 0.23376 0.23757 0.24128 Eigenvalues --- 0.24174 0.24648 0.24771 0.24945 0.24997 Eigenvalues --- 0.25107 0.25800 0.25822 0.26282 0.26934 Eigenvalues --- 0.27577 0.28490 0.28959 0.29584 0.30616 Eigenvalues --- 0.32117 0.32831 0.33903 0.34436 0.34457 Eigenvalues --- 0.34510 0.34534 0.34779 0.34860 0.35226 Eigenvalues --- 0.35398 0.35429 0.35463 0.35482 0.35537 Eigenvalues --- 0.35573 0.35659 0.35688 0.35924 0.36018 Eigenvalues --- 0.36379 0.41161 0.41873 0.42207 0.42356 Eigenvalues --- 0.42899 0.43955 0.44919 0.45597 0.46351 Eigenvalues --- 0.46524 0.46700 0.47279 0.47455 0.47561 Eigenvalues --- 0.47715 0.48790 0.49318 0.50280 0.51861 Eigenvalues --- 0.53100 0.54162 0.55889 0.56769 0.61019 Eigenvalues --- 0.64150 0.66319 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.00072173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77549 0.22451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00554 D25 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 -0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00000 -0.00000 -0.91718 D31 1.25163 -0.00000 0.00000 -0.00000 -0.00000 1.25162 D32 -2.98316 0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00000 -0.00000 -2.98740 D34 -0.81859 -0.00000 0.00000 -0.00000 -0.00000 -0.81859 D35 1.22981 -0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17902 -0.00000 0.00000 -0.00000 -0.00000 1.17901 D37 -2.93536 -0.00000 0.00000 -0.00000 -0.00000 -2.93536 D38 -0.88696 0.00000 0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 -0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 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-0.00000 0.00000 -3.13994 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.260437D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718958 2.571743 2 9 0 -3.568843 -1.114866 1.743984 3 9 0 -7.012117 -1.112377 -1.424077 4 8 0 -0.871094 0.270608 -1.266944 5 7 0 -2.118246 2.042419 0.710875 6 7 0 1.546818 -1.022799 0.238440 7 7 0 -1.809858 2.736458 -0.406745 8 7 0 -3.471558 3.764277 0.718441 9 7 0 8.643703 0.965873 -1.664660 10 6 0 -1.558202 -0.216470 -0.142142 11 6 0 -0.888703 -1.568575 0.262971 12 6 0 -1.428082 0.804232 1.013338 13 6 0 -3.036805 -0.461681 -0.473976 14 6 0 -0.805900 -2.525827 -0.929188 15 6 0 0.475537 -1.388869 0.874225 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518007 -0.261962 -1.770235 18 6 0 2.648907 -0.973434 1.062967 19 6 0 -5.305006 -1.120569 0.183590 20 6 0 -4.850696 -0.475129 -2.109715 21 6 0 -3.110344 2.667031 1.364983 22 6 0 2.401549 -1.319444 2.369138 23 6 0 -5.723648 -0.901301 -1.120645 24 6 0 3.943671 -0.566210 0.497774 25 6 0 -2.651656 3.756995 -0.358243 26 6 0 5.123775 -0.594194 1.256817 27 6 0 4.009810 -0.135904 -0.835948 28 6 0 6.332517 -0.201140 0.706598 29 6 0 5.213775 0.258864 -1.397565 30 6 0 6.385036 0.229464 -0.627709 31 6 0 7.630008 0.635304 -1.199669 32 1 0 -1.532180 -2.011895 1.029115 33 1 0 -0.368557 1.026915 1.163416 34 1 0 -1.846968 0.412241 1.940025 35 1 0 -0.149325 -2.116090 -1.698026 36 1 0 -1.796410 -2.689599 -1.361297 37 1 0 -0.407164 -3.491255 -0.606821 38 1 0 -1.060915 1.227208 -1.329411 39 1 0 -2.812354 0.062959 -2.526414 40 1 0 -5.990989 -1.455108 0.952551 41 1 0 -5.211081 -0.316742 -3.119859 42 1 0 -3.525296 2.297378 2.292385 43 1 0 3.084630 -1.357232 3.205628 44 1 0 -2.664886 4.518214 -1.126259 45 1 0 5.105350 -0.931718 2.287803 46 1 0 3.098882 -0.115075 -1.423475 47 1 0 7.238923 -0.227677 1.301956 48 1 0 5.253811 0.591415 -2.429452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082217 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128159 4.801192 7 N 5.938623 4.748932 6.550724 2.775182 1.351247 8 N 7.163055 4.986706 6.395913 4.786428 2.190048 9 N 9.353603 12.848915 15.794990 9.548452 11.073467 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419783 2.918585 14 C 3.914545 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651998 19 C 6.534990 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828395 6.106276 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143884 5.872010 23 C 7.496052 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634915 11.136476 5.195811 6.602817 25 C 7.080384 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721814 12.439276 6.561685 7.726360 27 C 4.975406 8.065383 11.080717 4.916731 6.685120 28 C 6.079799 9.997400 13.544349 7.483945 8.743510 29 C 6.293330 9.428194 12.302579 6.086283 7.834866 30 C 6.767832 10.320459 13.487715 7.284349 8.796841 31 C 8.192769 11.710784 14.747765 8.509188 10.032876 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281918 3.894370 7.443695 2.594454 2.073030 34 H 3.417229 2.309836 6.349835 3.355151 2.059582 35 H 4.381175 4.954087 6.941210 2.530436 5.193519 36 H 4.784081 3.906927 5.449328 3.102892 5.175855 37 H 3.818354 4.601057 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936275 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456306 6.131594 4.880718 2.132128 43 H 2.447495 6.816440 11.110284 6.188821 6.697113 44 H 8.014277 6.386472 7.119738 4.612986 3.131045 45 H 4.436513 8.693154 12.674530 7.056891 7.969475 46 H 4.904954 7.449224 10.160064 3.991737 6.035615 47 H 6.779533 10.853124 14.536372 8.521732 9.646726 48 H 7.116722 9.907986 12.424439 6.242500 8.143358 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676810 12.660561 0.000000 10 C 3.230504 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422987 1.547222 13 C 4.672471 3.426077 4.412436 11.827506 1.535093 14 C 3.026174 5.382613 7.027506 10.100886 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521876 4.314762 4.692219 12.926490 2.578010 17 C 5.501463 3.710444 4.733526 12.223989 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852741 5.238436 5.244933 14.224477 3.868080 20 C 6.836808 4.739313 5.279494 13.578415 3.844316 21 C 6.047570 2.198887 1.323798 12.256847 3.604879 22 C 2.314830 6.472389 7.941185 7.775518 4.816919 23 C 7.397401 5.390797 5.497433 14.498381 4.333290 24 C 2.453697 6.695436 8.589961 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708212 4.126834 26 C 3.743717 7.869940 9.652247 4.833087 6.837293 27 C 2.829704 6.504093 8.578952 4.834629 5.611650 28 C 4.878239 8.727388 10.575659 3.510892 7.936249 29 C 4.214943 7.513430 9.602105 3.512208 6.903745 30 C 5.072153 8.572639 10.557437 2.592130 7.970550 31 C 6.467045 9.703332 11.692493 1.163215 9.288008 32 H 3.329219 4.968466 6.100973 10.939475 2.143845 33 H 2.953907 2.732269 4.161703 9.445770 2.160033 34 H 4.058635 3.303134 3.920167 11.106505 2.194103 35 H 2.796799 5.288855 7.173232 9.317561 2.830947 36 H 4.063810 5.509396 6.984551 11.065734 2.767571 37 H 3.259722 6.386860 7.986838 10.144122 3.502147 38 H 3.784304 1.920953 4.054827 9.713923 1.934194 39 H 5.275004 3.556063 4.966225 11.523850 2.708455 40 H 7.583889 6.074435 5.800373 15.062707 4.730981 41 H 7.579306 5.315198 5.866277 13.989916 4.713850 42 H 6.400672 3.228130 2.152204 12.865289 4.014451 43 H 3.358708 7.332363 8.683292 7.747246 5.836505 44 H 7.092509 2.103195 2.149898 11.865631 4.960894 45 H 4.107474 8.278660 9.903466 5.634071 7.128755 46 H 2.448434 5.767209 7.925141 5.654349 4.831203 47 H 5.844942 9.673996 11.445112 3.492674 8.914872 48 H 4.844082 7.654278 9.803487 3.495210 7.231043 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584132 6.196350 4.756264 2.439079 23 C 5.073099 5.090639 2.798316 5.182662 6.530477 24 C 4.940820 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171470 6.703858 8.343157 6.608394 4.731173 27 C 5.220690 5.820171 7.063423 5.376941 4.121371 28 C 7.362928 7.831460 9.447002 7.683552 5.978546 29 C 6.583097 7.086900 8.333323 6.649088 5.506991 30 C 7.545432 8.004262 9.448408 7.706626 6.308485 31 C 8.919913 9.326036 10.747600 9.012794 7.719117 32 H 1.094335 2.818094 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545830 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937484 6.406010 5.621945 43 H 4.948865 5.462841 7.198157 5.796425 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358790 6.879210 8.610636 6.916148 4.862341 46 H 4.567012 5.222699 6.218387 4.615557 3.712669 47 H 8.302759 8.732990 10.430690 8.659023 6.875661 48 H 7.045934 7.519694 8.582960 6.977685 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771540 4.309847 6.820057 4.534109 4.997551 22 C 6.660715 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270601 9.173231 25 C 4.905291 4.346987 7.245189 5.578932 5.080777 26 C 9.131365 9.162631 2.511249 10.497064 10.527952 27 C 8.120315 7.586621 2.481812 9.422040 8.958020 28 C 10.327253 10.157324 3.780532 11.685497 11.535638 29 C 9.441330 8.755236 3.761825 10.726027 10.116298 30 C 10.472352 9.980838 4.273641 11.795673 11.354931 31 C 11.817829 11.198610 5.702537 13.126732 12.563010 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621681 5.471771 5.749704 34 H 2.893094 4.124676 4.785627 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577866 4.996511 36 H 3.360817 3.004089 5.346318 4.142316 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801579 7.094397 4.392806 5.368609 43 H 7.579191 8.339883 2.219944 8.920466 9.591682 44 H 5.792388 4.898225 7.949045 6.362532 5.538811 45 H 9.254315 9.553980 2.745192 10.622566 10.893553 46 H 7.358395 6.627596 2.668643 8.615046 7.987261 47 H 11.258213 11.187094 4.656342 12.625299 12.564219 48 H 9.781288 8.837851 4.629392 11.011244 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073529 8.852811 0.000000 24 C 7.808011 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631884 7.932288 0.000000 26 C 8.857088 3.028821 11.109150 1.403415 9.055307 27 C 7.962233 3.776221 9.767656 1.402980 7.730330 28 C 9.890779 4.412160 12.213933 2.425587 9.875023 29 C 9.095158 4.958601 11.002268 2.426154 8.670762 30 C 10.003740 5.219998 12.171354 2.803583 9.704529 31 C 11.227668 6.625270 13.442006 4.232497 10.778013 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201251 3.825265 6.132859 4.645044 3.870572 34 H 2.647805 4.607903 5.110943 6.047227 4.137262 35 H 6.405302 4.866561 5.734296 4.896558 6.523020 36 H 6.152440 5.780686 4.321935 6.396362 6.579980 37 H 7.008544 4.632706 5.936066 5.357778 7.591881 38 H 3.678723 5.670393 5.129835 5.621462 3.142204 39 H 4.691796 7.284384 3.373665 7.428690 4.286337 40 H 5.045815 8.512333 2.162479 9.984709 6.327349 41 H 5.781851 9.438572 2.145062 9.846775 5.547298 42 H 1.081159 6.943687 5.168470 8.197941 3.149533 43 H 7.613171 1.080622 9.823964 2.948922 8.471214 44 H 3.135537 8.483208 6.223118 8.494815 1.081424 45 H 9.016664 2.732671 11.352782 2.165017 9.442284 46 H 7.353237 4.039888 8.862668 2.146716 7.014009 47 H 10.746657 5.072576 13.204204 3.408813 10.791544 48 H 9.416210 5.900275 11.155527 3.409577 8.763972 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809071 6.140965 8.076900 7.520175 8.393513 33 H 5.727340 4.951737 6.827971 6.189584 7.032430 34 H 7.076083 6.504487 8.294671 7.811347 8.625113 35 H 6.233205 4.686440 7.173809 5.873119 7.024605 36 H 7.689876 6.364711 8.749176 7.605093 8.717519 37 H 6.515934 5.551625 7.614016 6.803208 7.744558 38 H 6.946688 5.273883 7.800536 6.349337 7.545202 39 H 8.816282 7.031298 9.703133 8.107492 9.392806 40 H 11.152207 10.244756 12.389582 11.576160 12.589718 41 H 11.226821 9.501252 12.161818 10.581836 11.873462 42 H 9.178236 8.513822 10.292414 9.702713 10.536503 43 H 2.922021 4.322261 4.257989 5.323008 5.301392 44 H 9.616601 8.142277 10.323998 8.960412 10.027115 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349525 3.256750 0.000000 34 H 9.986016 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256100 4.744456 0.000000 36 H 9.996923 2.498634 4.714385 4.530199 1.776284 37 H 9.054066 2.475975 4.852741 4.878191 1.774342 38 H 8.712023 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539238 40 H 13.947525 4.494091 6.149524 4.651345 6.448836 41 H 13.018721 5.798435 6.603174 6.119731 5.557035 42 H 11.806682 4.913064 3.585199 2.548467 6.840998 43 H 6.636061 5.145942 4.666828 5.390125 5.922849 44 H 11.003056 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841629 5.921499 7.089564 6.700834 46 H 4.598290 5.573137 4.474291 6.004384 3.824956 47 H 2.675034 8.954894 7.711481 9.130720 8.194645 48 H 2.675931 8.049135 6.686507 8.339395 6.087647 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946954 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359267 4.685718 43 H 6.815905 5.592982 6.665692 8.345517 9.351620 44 H 7.263751 8.337789 3.666704 4.672417 7.145978 45 H 8.002523 6.731857 7.467800 9.319663 11.188637 46 H 5.531358 4.935370 4.372011 6.015885 9.490360 47 H 9.736078 8.529773 8.827689 10.759603 13.291322 48 H 7.849307 7.213655 6.441280 8.084039 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607976 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664037 9.214941 2.259818 10.086335 0.000000 46 H 8.483741 7.969145 4.792886 7.401130 4.297256 47 H 13.212229 11.100688 4.707230 11.247451 2.453508 48 H 10.526888 10.113297 6.344817 8.934418 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889803338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2310 1076. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3369 1633. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000002581 -0.000001827 2 9 0.000000366 -0.000001869 -0.000000404 3 9 -0.000000198 0.000001229 0.000000276 4 8 -0.000000252 0.000001226 0.000000501 5 7 -0.000000126 -0.000000731 0.000002745 6 7 0.000000154 -0.000000141 -0.000001381 7 7 -0.000000116 0.000000203 0.000003198 8 7 -0.000000046 -0.000000894 0.000004705 9 7 -0.000000181 0.000001952 -0.000000599 10 6 -0.000000034 0.000000081 0.000000176 11 6 0.000000055 -0.000000303 -0.000001342 12 6 0.000000116 -0.000001025 0.000001223 13 6 -0.000000071 0.000000346 0.000000250 14 6 -0.000000085 0.000000888 -0.000002302 15 6 0.000000036 -0.000001003 -0.000001263 16 6 0.000000031 -0.000000614 -0.000000136 17 6 -0.000000296 0.000001653 0.000000497 18 6 0.000000318 -0.000001027 -0.000001260 19 6 0.000000170 -0.000000338 -0.000000033 20 6 -0.000000397 0.000001975 0.000000499 21 6 0.000000361 -0.000001631 0.000003315 22 6 0.000000434 -0.000002373 -0.000001706 23 6 -0.000000228 0.000000940 0.000000274 24 6 0.000000173 -0.000000405 -0.000001187 25 6 -0.000000152 0.000000415 0.000004221 26 6 0.000000235 -0.000001151 -0.000001470 27 6 -0.000000124 0.000000928 -0.000000786 28 6 0.000000148 -0.000000528 -0.000001339 29 6 -0.000000175 0.000001543 -0.000000619 30 6 0.000000025 0.000000835 -0.000000904 31 6 -0.000000647 0.000001273 -0.000000499 32 1 0.000000252 -0.000001074 -0.000001680 33 1 0.000000183 -0.000001219 0.000001184 34 1 0.000000390 -0.000002016 0.000000798 35 1 -0.000000245 0.000001691 -0.000002032 36 1 -0.000000173 0.000001307 -0.000002293 37 1 -0.000000014 0.000000581 -0.000003351 38 1 -0.000000275 0.000001286 0.000001514 39 1 -0.000000457 0.000002450 0.000000648 40 1 0.000000210 -0.000001139 -0.000000297 41 1 -0.000000570 0.000002986 0.000000712 42 1 0.000000422 -0.000002382 0.000002942 43 1 0.000000609 -0.000003176 -0.000001878 44 1 -0.000000331 0.000001064 0.000005112 45 1 0.000000446 -0.000002167 -0.000001827 46 1 -0.000000269 0.000001493 -0.000000614 47 1 0.000000212 -0.000001123 -0.000001488 48 1 -0.000000476 0.000002564 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005112 RMS 0.000001400 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 0.000000044 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 Trust test= 0.00D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00207 0.00263 0.00336 0.00506 Eigenvalues --- 0.00560 0.00973 0.01277 0.01493 0.01505 Eigenvalues --- 0.01800 0.01930 0.01965 0.02054 0.02064 Eigenvalues --- 0.02125 0.02133 0.02160 0.02164 0.02176 Eigenvalues --- 0.02181 0.02191 0.02202 0.02217 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02292 0.02469 Eigenvalues --- 0.02506 0.02704 0.02908 0.03877 0.04132 Eigenvalues --- 0.04799 0.04984 0.05421 0.05594 0.05678 Eigenvalues --- 0.05705 0.05898 0.06128 0.06655 0.06967 Eigenvalues --- 0.07430 0.08183 0.08477 0.09311 0.12285 Eigenvalues --- 0.14067 0.14758 0.15665 0.15969 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16025 0.16094 0.16127 0.16871 0.17284 Eigenvalues --- 0.17820 0.18807 0.20188 0.21786 0.22018 Eigenvalues --- 0.22612 0.22715 0.23329 0.23815 0.24099 Eigenvalues --- 0.24148 0.24646 0.24794 0.24935 0.25009 Eigenvalues --- 0.25161 0.25803 0.25841 0.26251 0.26889 Eigenvalues --- 0.27667 0.28339 0.29106 0.29579 0.30825 Eigenvalues --- 0.32010 0.32814 0.33237 0.34441 0.34478 Eigenvalues --- 0.34496 0.34547 0.34825 0.35016 0.35355 Eigenvalues --- 0.35397 0.35431 0.35463 0.35478 0.35527 Eigenvalues --- 0.35572 0.35607 0.35688 0.36010 0.36083 Eigenvalues --- 0.36212 0.41406 0.41941 0.42179 0.42400 Eigenvalues --- 0.42881 0.43711 0.44986 0.45629 0.46297 Eigenvalues --- 0.46436 0.46680 0.47278 0.47459 0.47568 Eigenvalues --- 0.47775 0.48849 0.49232 0.50231 0.51886 Eigenvalues --- 0.53108 0.54069 0.55930 0.56776 0.60933 Eigenvalues --- 0.64486 0.65951 1.26494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.92422384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.40114986D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 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0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.187907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748479 -1.718996 2.571721 2 9 0 -3.568833 -1.114869 1.743983 3 9 0 -7.012129 -1.112356 -1.424053 4 8 0 -0.871100 0.270608 -1.266956 5 7 0 -2.118233 2.042413 0.710880 6 7 0 1.546816 -1.022804 0.238430 7 7 0 -1.809857 2.736453 -0.406743 8 7 0 -3.471535 3.764280 0.718469 9 7 0 8.643702 0.965890 -1.664640 10 6 0 -1.558202 -0.216473 -0.142153 11 6 0 -0.888705 -1.568583 0.262950 12 6 0 -1.428071 0.804223 1.013332 13 6 0 -3.036808 -0.461678 -0.473977 14 6 0 -0.805903 -2.525825 -0.929217 15 6 0 0.475535 -1.388885 0.874207 16 6 0 -3.968696 -0.894935 0.470493 17 6 0 -3.518018 -0.261953 -1.770233 18 6 0 2.648903 -0.973446 1.062960 19 6 0 -5.305007 -1.120560 0.183602 20 6 0 -4.850709 -0.475114 -2.109704 21 6 0 -3.110318 2.667030 1.365003 22 6 0 2.401542 -1.319474 2.369126 23 6 0 -5.723657 -0.901286 -1.120630 24 6 0 3.943667 -0.566213 0.497775 25 6 0 -2.651648 3.756995 -0.358227 26 6 0 5.123755 -0.594114 1.256846 27 6 0 4.009824 -0.135980 -0.835970 28 6 0 6.332498 -0.201055 0.706632 29 6 0 5.213790 0.258793 -1.397583 30 6 0 6.385035 0.229472 -0.627699 31 6 0 7.630007 0.635317 -1.199654 32 1 0 -1.532183 -2.011908 1.029089 33 1 0 -0.368544 1.026902 1.163403 34 1 0 -1.846951 0.412229 1.940020 35 1 0 -0.149327 -2.116083 -1.698050 36 1 0 -1.796413 -2.689591 -1.361329 37 1 0 -0.407170 -3.491257 -0.606858 38 1 0 -1.060920 1.227208 -1.329419 39 1 0 -2.812369 0.062967 -2.526415 40 1 0 -5.990986 -1.455099 0.952566 41 1 0 -5.211101 -0.316723 -3.119846 42 1 0 -3.525259 2.297377 2.292410 43 1 0 3.084621 -1.357278 3.205616 44 1 0 -2.664884 4.518217 -1.126241 45 1 0 5.105318 -0.931571 2.287854 46 1 0 3.098908 -0.115211 -1.423519 47 1 0 7.238891 -0.227528 1.302012 48 1 0 5.253838 0.591285 -2.429488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437263 0.000000 3 F 8.749929 4.678969 0.000000 4 O 4.617034 4.273530 6.296785 0.000000 5 N 5.082221 3.624910 6.201671 2.933679 0.000000 6 N 2.562474 5.333389 8.719370 3.128166 4.801183 7 N 5.938633 4.748926 6.550716 2.775180 1.351247 8 N 7.163056 4.986706 6.395920 4.786431 2.190047 9 N 9.353605 12.848902 15.795001 9.548457 11.073448 10 C 3.865677 2.899528 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678666 2.966416 6.387160 2.407213 1.449454 13 C 5.018518 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095190 6.384356 2.817509 5.028015 15 C 1.750721 4.145902 7.837320 3.025214 4.304430 16 C 5.229338 1.352789 3.591526 3.737957 3.479945 17 C 6.259276 3.616596 3.612733 2.746467 3.664072 18 C 2.538467 6.256520 9.976977 4.400750 5.651987 19 C 6.534978 2.334336 2.344971 4.868161 4.520835 20 C 7.403641 4.111375 2.355404 4.135652 4.664768 21 C 5.965208 3.828397 6.106285 4.205252 1.342481 22 C 1.712682 6.006500 10.151271 5.143893 5.872004 23 C 7.496042 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634901 11.136479 5.195818 6.602801 25 C 7.080391 5.384754 6.622716 4.018835 2.089812 26 C 4.705029 8.721787 12.439272 6.561677 7.726303 27 C 4.975407 8.065385 11.080731 4.916756 6.685150 28 C 6.079800 9.997375 13.544348 7.483939 8.743456 29 C 6.293331 9.428194 12.302595 6.086303 7.834889 30 C 6.767834 10.320446 13.487723 7.284355 8.796824 31 C 8.192770 11.710771 14.747775 8.509193 10.032858 32 H 2.768922 2.337455 6.070989 3.304350 4.108799 33 H 3.281929 3.894369 7.443694 2.594453 2.073030 34 H 3.417225 2.309834 6.349835 3.355151 2.059583 35 H 4.381174 4.954094 6.941224 2.530433 5.193518 36 H 4.784079 3.906941 5.449339 3.102884 5.175856 37 H 3.818350 4.601064 7.067706 3.847413 5.940174 38 H 5.212767 4.606599 6.395264 0.977250 2.438296 39 H 6.468851 4.493978 4.498285 2.323333 3.857474 40 H 6.936259 2.570782 2.609315 5.841025 5.223908 41 H 8.359240 5.195278 2.598547 4.755393 5.459470 42 H 5.871465 3.456312 6.131609 4.880721 2.132127 43 H 2.447493 6.816420 11.110274 6.188833 6.697112 44 H 8.014287 6.386467 7.119732 4.612987 3.131045 45 H 4.436515 8.693118 12.674520 7.056875 7.969387 46 H 4.904955 7.449239 10.160087 3.991783 6.035691 47 H 6.779534 10.853092 14.536365 8.521719 9.646649 48 H 7.116724 9.907994 12.424462 6.242530 8.143410 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952011 2.254707 0.000000 9 N 7.611989 10.676802 12.660536 0.000000 10 C 3.230503 2.975418 4.499768 10.382427 0.000000 11 C 2.496045 4.453127 5.942889 10.050172 1.562221 12 C 3.576095 2.428145 3.608965 10.422970 1.547222 13 C 4.672472 3.426072 4.412441 11.827508 1.535093 14 C 3.026179 5.382609 7.027509 10.100890 2.553141 15 C 1.298411 4.886948 6.492975 8.871847 2.558050 16 C 5.521873 4.314756 4.692222 12.926487 2.578009 17 C 5.501469 3.710439 4.733535 12.224000 2.548253 18 C 1.377274 5.983638 7.747547 6.865744 4.441288 19 C 6.852740 5.238428 5.244937 14.224478 3.868080 20 C 6.836814 4.739307 5.279503 13.578429 3.844316 21 C 6.047557 2.198887 1.323798 12.256819 3.604882 22 C 2.314830 6.472393 7.941175 7.775521 4.816918 23 C 7.397404 5.390789 5.497440 14.498390 4.333290 24 C 2.453698 6.695431 8.589941 5.395712 5.549990 25 C 6.389803 1.323809 1.353345 11.708199 4.126834 26 C 3.743720 7.869891 9.652174 4.833087 6.837277 27 C 2.829700 6.504137 8.578988 4.834629 5.611664 28 C 4.878241 8.727342 10.575589 3.510892 7.936234 29 C 4.214941 7.513467 9.602134 3.512208 6.903756 30 C 5.072153 8.572632 10.557414 2.592130 7.970547 31 C 6.467044 9.703325 11.692469 1.163215 9.288005 32 H 3.329220 4.968466 6.100977 10.939475 2.143845 33 H 2.953891 2.732271 4.161701 9.445747 2.160033 34 H 4.058619 3.303134 3.920166 11.106482 2.194103 35 H 2.796804 5.288851 7.173235 9.317566 2.830947 36 H 4.063814 5.509390 6.984558 11.065738 2.767571 37 H 3.259728 6.386857 7.986841 10.144129 3.502147 38 H 3.784309 1.920952 4.054829 9.713926 1.934194 39 H 5.275013 3.556061 4.966235 11.523867 2.708455 40 H 7.583886 6.074427 5.800375 15.062704 4.730981 41 H 7.579315 5.315192 5.866288 13.989936 4.713850 42 H 6.400655 3.228130 2.152204 12.865253 4.014456 43 H 3.358707 7.332373 8.683285 7.747251 5.836506 44 H 7.092507 2.103195 2.149898 11.865624 4.960894 45 H 4.107481 8.278581 9.903353 5.634069 7.128730 46 H 2.448425 5.767304 7.925231 5.654349 4.831234 47 H 5.844945 9.673927 11.445010 3.492674 8.914851 48 H 4.844077 7.654347 9.803554 3.495211 7.231062 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073253 0.000000 15 C 1.505682 2.907368 3.874773 2.487379 0.000000 16 C 3.159623 3.104285 1.395763 3.823905 4.489784 17 C 3.571330 3.640445 1.397044 3.631527 4.920518 18 C 3.675443 4.447953 5.911971 4.279526 2.220754 19 C 4.439678 4.407252 2.451788 4.843044 5.827830 20 C 4.745802 4.806715 2.442544 4.686088 6.173134 21 C 4.908207 2.534498 3.629885 6.126950 5.435961 22 C 3.914558 4.584125 6.196346 4.756265 2.439079 23 C 5.073099 5.090639 2.798316 5.182670 6.530475 24 C 4.940821 5.567716 7.048565 5.332430 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146401 26 C 6.171475 6.703810 8.343146 6.608421 4.731176 27 C 5.220687 5.820189 7.063437 5.376922 4.121369 28 C 7.362932 7.831416 9.446992 7.683575 5.978548 29 C 6.583093 7.086912 8.333336 6.649073 5.506989 30 C 7.545433 8.004245 9.448409 7.706631 6.308485 31 C 8.919913 9.326018 10.747602 9.012799 7.719117 32 H 1.094335 2.818098 2.631790 2.150943 2.107861 33 H 2.796055 1.093026 3.466485 4.146349 2.575292 34 H 2.766661 1.089895 2.829639 4.236563 3.126325 35 H 2.166094 4.185088 3.545837 1.090911 2.745137 36 H 2.172297 4.240451 2.699920 1.093000 3.442558 37 H 2.164513 4.703020 4.013851 1.093143 2.718950 38 H 3.222071 2.408775 2.736466 3.782916 3.749747 39 H 3.760718 3.872408 2.130288 3.644008 4.947971 40 H 5.149924 5.091995 3.427693 5.618954 6.467334 41 H 5.629704 5.714104 3.427708 5.393029 7.031346 42 H 5.100565 2.874674 3.937495 6.406017 5.621937 43 H 4.948864 5.462837 7.198153 5.796424 3.499114 44 H 6.491055 4.461080 5.036182 7.287878 6.982684 45 H 6.358800 6.879140 8.610617 6.916194 4.862348 46 H 4.567004 5.222752 6.218414 4.615512 3.712664 47 H 8.302764 8.732930 10.430673 8.659057 6.875663 48 H 7.045928 7.519725 8.582981 6.977654 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644532 6.823791 0.000000 19 C 1.385258 2.783524 8.003724 0.000000 20 C 2.758916 1.391670 8.158329 2.425333 0.000000 21 C 3.771546 4.309857 6.820039 4.534115 4.997561 22 C 6.660704 7.300262 1.373678 8.012926 8.565513 23 C 2.368881 2.386540 8.652921 1.387216 1.386336 24 C 7.919236 7.804689 1.470268 9.270598 9.173239 25 C 4.905288 4.346988 7.245184 5.578928 5.080777 26 C 9.131348 9.162629 2.511250 10.497051 10.527952 27 C 8.120323 7.586641 2.481812 9.422049 8.958040 28 C 10.327238 10.157324 3.780533 11.685486 11.535640 29 C 9.441337 8.755256 3.761825 10.726036 10.116318 30 C 10.472348 9.980848 4.273642 11.795672 11.354943 31 C 11.817825 11.198621 5.702537 13.126732 12.563022 32 H 2.737929 3.852543 4.308252 3.967814 4.819375 33 H 4.139406 4.492945 3.621666 5.471771 5.749704 34 H 2.893093 4.124677 4.785607 4.170443 5.119590 35 H 4.558658 3.845918 4.093763 5.577878 4.996522 36 H 3.360830 3.004089 5.346323 4.142330 3.846128 37 H 4.537184 4.632409 4.297354 5.498530 5.576801 38 H 4.024716 2.906759 4.932458 5.080701 4.227204 39 H 3.352034 1.084124 6.616892 3.867580 2.148956 40 H 2.153098 3.866886 8.654008 1.083416 3.411466 41 H 3.842972 2.165868 8.927868 3.401138 1.084138 42 H 3.702280 4.801593 7.094372 4.392820 5.368625 43 H 7.579179 8.339883 2.219944 8.920452 9.591680 44 H 5.792383 4.898223 7.949044 6.362526 5.538808 45 H 9.254290 9.553972 2.745194 10.622545 10.893547 46 H 7.358416 6.627628 2.668642 8.615065 7.987290 47 H 11.258191 11.187089 4.656342 12.625281 12.564217 48 H 9.781303 8.837878 4.629391 11.011261 10.165695 21 22 23 24 25 21 C 0.000000 22 C 6.876124 0.000000 23 C 5.073538 8.852804 0.000000 24 C 7.807987 2.539194 9.807582 0.000000 25 C 2.089958 7.664445 5.631881 7.932279 0.000000 26 C 8.857016 3.028821 11.109144 1.403415 9.055247 27 C 7.962260 3.776224 9.767670 1.402980 7.730375 28 C 9.890710 4.412160 12.213930 2.425587 9.874966 29 C 9.095178 4.958604 11.002283 2.426154 8.670801 30 C 10.003713 5.220000 12.171360 2.803583 9.704517 31 C 11.227640 6.625273 13.442014 4.232498 10.778000 32 H 4.949324 4.212999 4.839755 5.688345 6.038054 33 H 3.201248 3.825261 6.132858 4.645023 3.870572 34 H 2.647805 4.607887 5.110943 6.047205 4.137262 35 H 6.405305 4.866564 5.734309 4.896565 6.523019 36 H 6.152449 5.780687 4.321946 6.396368 6.579979 37 H 7.008548 4.632708 5.936071 5.357787 7.591881 38 H 3.678726 5.670403 5.129834 5.621467 3.142205 39 H 4.691807 7.284390 3.373665 7.428703 4.286340 40 H 5.045819 8.512318 2.162479 9.984703 6.327344 41 H 5.781862 9.438573 2.145062 9.846787 5.547298 42 H 1.081159 6.943664 5.168485 8.197910 3.149534 43 H 7.613159 1.080621 9.823955 2.948923 8.471219 44 H 3.135538 8.483213 6.223113 8.494810 1.081424 45 H 9.016556 2.732669 11.352770 2.165018 9.442188 46 H 7.353313 4.039891 8.862692 2.146716 7.014108 47 H 10.746561 5.072575 13.204196 3.408812 10.791458 48 H 9.416262 5.900279 11.155549 3.409577 8.764048 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789026 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809077 6.140961 8.076904 7.520171 8.393513 33 H 5.727283 4.951757 6.827919 6.189595 7.032408 34 H 7.076030 6.504497 8.294622 7.811351 8.625090 35 H 6.233233 4.686420 7.173833 5.873103 7.024611 36 H 7.689902 6.364694 8.749198 7.605079 8.717524 37 H 6.515977 5.551596 7.614053 6.803184 7.744566 38 H 6.946667 5.273919 7.800517 6.349367 7.545206 39 H 8.816285 7.031324 9.703139 8.107517 9.392821 40 H 11.152190 10.244762 12.389567 11.576166 12.589714 41 H 11.226826 9.501275 12.161825 10.581860 11.873478 42 H 9.178157 8.513840 10.292339 9.702724 10.536470 43 H 2.922018 4.322267 4.257990 5.323015 5.301397 44 H 9.616545 8.142330 10.323945 8.960459 10.027108 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873114 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159098 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349502 3.256756 0.000000 34 H 9.985993 2.608699 1.779508 0.000000 35 H 8.266598 3.059483 4.256093 4.744454 0.000000 36 H 9.996927 2.498633 4.714382 4.530204 1.776284 37 H 9.054073 2.475974 4.852739 4.878192 1.774342 38 H 8.712025 4.034417 2.594931 3.459952 3.484894 39 H 10.541874 4.311101 4.529482 4.582909 3.539243 40 H 13.947521 4.494087 6.149523 4.651344 6.448849 41 H 13.018739 5.798427 6.603174 6.119732 5.557046 42 H 11.806647 4.913071 3.585194 2.548466 6.841003 43 H 6.636066 5.145940 4.666830 5.390111 5.922850 44 H 11.003049 6.969289 4.764969 5.189423 7.118211 45 H 4.581692 6.841640 5.921416 7.089488 6.700880 46 H 4.598289 5.573127 4.474350 6.004424 3.824903 47 H 2.675034 8.954900 7.711411 9.130655 8.194680 48 H 2.675932 8.049128 6.686539 8.339417 6.087613 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985384 4.818028 0.000000 39 H 3.156925 4.701297 2.419882 0.000000 40 H 4.946971 6.144651 6.058694 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419390 7.185855 4.509531 5.359279 4.685729 43 H 6.815904 5.592981 6.665705 8.345525 9.351601 44 H 7.263746 8.337788 3.666704 4.672418 7.145970 45 H 8.002566 6.731929 7.467763 9.319660 11.188612 46 H 5.531317 4.935302 4.372083 6.015923 9.490377 47 H 9.736111 8.529827 8.827658 10.759604 13.291301 48 H 7.849278 7.213608 6.441329 8.084072 11.919398 41 42 43 44 45 41 H 0.000000 42 H 6.242443 0.000000 43 H 10.483951 7.607954 0.000000 44 H 5.816728 4.166479 9.292106 0.000000 45 H 11.664037 9.214825 2.259807 10.086242 0.000000 46 H 8.483772 7.969209 4.792893 7.401238 4.297257 47 H 13.212232 11.100584 4.707228 11.247367 2.453506 48 H 10.526919 10.113339 6.344825 8.934507 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891408588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3050 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3385 2499. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000002511 -0.000001671 2 9 0.000000308 -0.000001927 -0.000000347 3 9 -0.000000194 0.000001207 0.000000279 4 8 -0.000000190 0.000001145 0.000000478 5 7 0.000000669 -0.000001118 0.000002157 6 7 0.000000028 -0.000000161 -0.000001214 7 7 -0.000000284 0.000000418 0.000003147 8 7 -0.000000093 -0.000000561 0.000004150 9 7 -0.000000398 0.000001897 -0.000000522 10 6 0.000000018 0.000000193 0.000000158 11 6 0.000000120 -0.000000442 -0.000001212 12 6 0.000000226 -0.000001103 0.000001238 13 6 -0.000000059 0.000000397 -0.000000003 14 6 -0.000000086 0.000000852 -0.000002374 15 6 0.000000445 -0.000000870 -0.000001498 16 6 0.000000093 -0.000000583 0.000000010 17 6 -0.000000371 0.000001644 0.000000427 18 6 -0.000000093 -0.000001056 -0.000001570 19 6 0.000000123 -0.000000398 0.000000104 20 6 -0.000000279 0.000002002 0.000000531 21 6 -0.000000085 -0.000001195 0.000003366 22 6 0.000000567 -0.000002399 -0.000001625 23 6 -0.000000285 0.000000997 0.000000011 24 6 -0.000000016 -0.000000373 -0.000001247 25 6 -0.000000179 0.000000085 0.000004892 26 6 0.000000410 -0.000001201 -0.000001263 27 6 -0.000000144 0.000001032 -0.000001042 28 6 0.000000293 -0.000000574 -0.000001214 29 6 -0.000000365 0.000001541 -0.000000617 30 6 -0.000000234 0.000000794 -0.000000910 31 6 -0.000000085 0.000001410 -0.000000708 32 1 0.000000251 -0.000001051 -0.000001666 33 1 0.000000182 -0.000001222 0.000001201 34 1 0.000000335 -0.000002017 0.000000866 35 1 -0.000000251 0.000001688 -0.000002033 36 1 -0.000000143 0.000001324 -0.000002271 37 1 -0.000000046 0.000000613 -0.000003344 38 1 -0.000000334 0.000001281 0.000001572 39 1 -0.000000477 0.000002451 0.000000724 40 1 0.000000177 -0.000001169 -0.000000242 41 1 -0.000000584 0.000002976 0.000000738 42 1 0.000000291 -0.000002504 0.000003232 43 1 0.000000680 -0.000003204 -0.000001809 44 1 -0.000000317 0.000000970 0.000005198 45 1 0.000000438 -0.000002215 -0.000001783 46 1 -0.000000212 0.000001514 -0.000000549 47 1 0.000000253 -0.000001163 -0.000001460 48 1 -0.000000486 0.000002587 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005198 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000077 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= 4.41D-11 DEPred=-1.19D-11 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00201 0.00269 0.00340 0.00508 Eigenvalues --- 0.00577 0.00974 0.01279 0.01493 0.01513 Eigenvalues --- 0.01800 0.01934 0.01966 0.02055 0.02063 Eigenvalues --- 0.02125 0.02133 0.02156 0.02162 0.02176 Eigenvalues --- 0.02184 0.02191 0.02202 0.02220 0.02231 Eigenvalues --- 0.02241 0.02260 0.02268 0.02293 0.02465 Eigenvalues --- 0.02506 0.02703 0.02910 0.03876 0.04302 Eigenvalues --- 0.04808 0.04968 0.05424 0.05596 0.05682 Eigenvalues --- 0.05731 0.05886 0.06121 0.06650 0.06963 Eigenvalues --- 0.07454 0.08170 0.08498 0.09306 0.12274 Eigenvalues --- 0.14076 0.14711 0.15668 0.15972 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16013 Eigenvalues --- 0.16027 0.16091 0.16125 0.16879 0.17366 Eigenvalues --- 0.17802 0.18818 0.20149 0.21738 0.21985 Eigenvalues --- 0.22596 0.22726 0.23383 0.23763 0.24093 Eigenvalues --- 0.24148 0.24673 0.24792 0.24938 0.25012 Eigenvalues --- 0.25159 0.25797 0.25837 0.26147 0.26911 Eigenvalues --- 0.27729 0.28334 0.29213 0.29585 0.30894 Eigenvalues --- 0.32109 0.32884 0.33356 0.34439 0.34471 Eigenvalues --- 0.34494 0.34547 0.34830 0.34995 0.35310 Eigenvalues --- 0.35397 0.35431 0.35468 0.35484 0.35533 Eigenvalues --- 0.35573 0.35649 0.35682 0.36002 0.36139 Eigenvalues --- 0.36210 0.41281 0.41908 0.42249 0.42385 Eigenvalues --- 0.42935 0.43755 0.44988 0.45589 0.46345 Eigenvalues --- 0.46515 0.46678 0.47288 0.47493 0.47570 Eigenvalues --- 0.47751 0.48817 0.49547 0.50115 0.51959 Eigenvalues --- 0.53089 0.54111 0.55957 0.56748 0.61153 Eigenvalues --- 0.64334 0.66041 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.90955187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39040 0.60960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13769 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.201885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748482 -1.718995 2.571730 2 9 0 -3.568837 -1.114857 1.743989 3 9 0 -7.012127 -1.112360 -1.424054 4 8 0 -0.871097 0.270595 -1.266956 5 7 0 -2.118229 2.042416 0.710867 6 7 0 1.546814 -1.022804 0.238436 7 7 0 -1.809847 2.736449 -0.406759 8 7 0 -3.471528 3.764285 0.718442 9 7 0 8.643692 0.965913 -1.664640 10 6 0 -1.558201 -0.216477 -0.142150 11 6 0 -0.888707 -1.568585 0.262962 12 6 0 -1.428070 0.804226 1.013328 13 6 0 -3.036807 -0.461682 -0.473976 14 6 0 -0.805907 -2.525837 -0.929198 15 6 0 0.475534 -1.388885 0.874217 16 6 0 -3.968698 -0.894931 0.470496 17 6 0 -3.518014 -0.261965 -1.770233 18 6 0 2.648903 -0.973447 1.062964 19 6 0 -5.305008 -1.120556 0.183604 20 6 0 -4.850706 -0.475126 -2.109706 21 6 0 -3.110316 2.667038 1.364983 22 6 0 2.401546 -1.319475 2.369130 23 6 0 -5.723655 -0.901290 -1.120630 24 6 0 3.943665 -0.566212 0.497776 25 6 0 -2.651636 3.756993 -0.358251 26 6 0 5.123765 -0.594173 1.256827 27 6 0 4.009809 -0.135917 -0.835950 28 6 0 6.332506 -0.201108 0.706613 29 6 0 5.213772 0.258861 -1.397562 30 6 0 6.385028 0.229484 -0.627698 31 6 0 7.629999 0.635335 -1.199653 32 1 0 -1.532185 -2.011903 1.029105 33 1 0 -0.368542 1.026904 1.163399 34 1 0 -1.846952 0.412239 1.940018 35 1 0 -0.149328 -2.116102 -1.698034 36 1 0 -1.796417 -2.689603 -1.361309 37 1 0 -0.407177 -3.491267 -0.606831 38 1 0 -1.060915 1.227196 -1.329425 39 1 0 -2.812364 0.062950 -2.526416 40 1 0 -5.990989 -1.455089 0.952569 41 1 0 -5.211096 -0.316740 -3.119849 42 1 0 -3.525260 2.297391 2.292391 43 1 0 3.084627 -1.357275 3.205619 44 1 0 -2.664869 4.518211 -1.126269 45 1 0 5.105338 -0.931684 2.287818 46 1 0 3.098883 -0.115105 -1.423483 47 1 0 7.238908 -0.227626 1.301977 48 1 0 5.253810 0.591403 -2.429452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437272 0.000000 3 F 8.749935 4.678969 0.000000 4 O 4.617036 4.273531 6.296784 0.000000 5 N 5.082229 3.624911 6.201673 2.933679 0.000000 6 N 2.562475 5.333390 8.719367 3.128159 4.801177 7 N 5.938639 4.748929 6.550721 2.775181 1.351247 8 N 7.163067 4.986707 6.395921 4.786430 2.190048 9 N 9.353603 12.848900 15.794993 9.548447 11.073429 10 C 3.865682 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678674 2.966417 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918586 14 C 3.914539 4.095189 6.384354 2.817510 5.028015 15 C 1.750721 4.145906 7.837320 3.025213 4.304429 16 C 5.229345 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746466 3.664073 18 C 2.538467 6.256523 9.976976 4.400747 5.651986 19 C 6.534985 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664770 21 C 5.965220 3.828397 6.106284 4.205251 1.342482 22 C 1.712683 6.006508 10.151275 5.143894 5.872010 23 C 7.496048 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634903 11.136476 5.195812 6.602795 25 C 7.080398 5.384756 6.622720 4.018835 2.089812 26 C 4.705028 8.721798 12.439273 6.561682 7.726327 27 C 4.975406 8.065375 11.080721 4.916733 6.685104 28 C 6.079799 9.997384 13.544348 7.483941 8.743473 29 C 6.293330 9.428185 12.302584 6.086282 7.834844 30 C 6.767833 10.320445 13.487717 7.284346 8.796809 31 C 8.192769 11.710769 14.747768 8.509183 10.032841 32 H 2.768923 2.337456 6.070991 3.304350 4.108798 33 H 3.281935 3.894369 7.443695 2.594454 2.073030 34 H 3.417235 2.309835 6.349836 3.355151 2.059583 35 H 4.381169 4.954094 6.941223 2.530435 5.193519 36 H 4.784076 3.906939 5.449337 3.102884 5.175855 37 H 3.818343 4.601062 7.067703 3.847414 5.940174 38 H 5.212770 4.606599 6.395264 0.977250 2.438296 39 H 6.468852 4.493978 4.498285 2.323332 3.857475 40 H 6.936268 2.570783 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459471 42 H 5.871478 3.456310 6.131607 4.880720 2.132127 43 H 2.447494 6.816430 11.110279 6.188833 6.697118 44 H 8.014293 6.386469 7.119737 4.612986 3.131045 45 H 4.436514 8.693136 12.674525 7.056888 7.969438 46 H 4.904954 7.449220 10.160072 3.991743 6.035611 47 H 6.779533 10.853106 14.536368 8.521727 9.646683 48 H 7.116723 9.907979 12.424446 6.242500 8.143341 6 7 8 9 10 6 N 0.000000 7 N 5.080889 0.000000 8 N 6.952005 2.254707 0.000000 9 N 7.611989 10.676776 12.660511 0.000000 10 C 3.230499 2.975419 4.499767 10.382420 0.000000 11 C 2.496045 4.453128 5.942889 10.050173 1.562221 12 C 3.576091 2.428145 3.608965 10.422958 1.547222 13 C 4.672469 3.426075 4.412441 11.827501 1.535093 14 C 3.026180 5.382610 7.027509 10.100897 2.553142 15 C 1.298411 4.886947 6.492975 8.871847 2.558050 16 C 5.521872 4.314758 4.692223 12.926482 2.578010 17 C 5.501464 3.710443 4.733535 12.223990 2.548253 18 C 1.377274 5.983633 7.747546 6.865744 4.441286 19 C 6.852738 5.238432 5.244938 14.224472 3.868080 20 C 6.836810 4.739311 5.279503 13.578419 3.844316 21 C 6.047553 2.198887 1.323798 12.256800 3.604881 22 C 2.314830 6.472396 7.941183 7.775518 4.816921 23 C 7.397401 5.390793 5.497441 14.498382 4.333290 24 C 2.453698 6.695421 8.589935 5.395711 5.549986 25 C 6.389795 1.323809 1.353345 11.708169 4.126835 26 C 3.743718 7.869913 9.652205 4.833087 6.837284 27 C 2.829703 6.504083 8.578934 4.834629 5.611646 28 C 4.878240 8.727356 10.575611 3.510892 7.936239 29 C 4.214943 7.513412 9.602078 3.512208 6.903740 30 C 5.072153 8.572612 10.557396 2.592130 7.970541 31 C 6.467045 9.703301 11.692447 1.163215 9.287998 32 H 3.329220 4.968465 6.100976 10.939476 2.143845 33 H 2.953886 2.732271 4.161702 9.445734 2.160033 34 H 4.058617 3.303134 3.920167 11.106473 2.194102 35 H 2.796804 5.288853 7.173236 9.317572 2.830948 36 H 4.063815 5.509391 6.984557 11.065743 2.767570 37 H 3.259734 6.386858 7.986841 10.144143 3.502147 38 H 3.784301 1.920952 4.054828 9.713910 1.934193 39 H 5.275007 3.556063 4.966234 11.523855 2.708455 40 H 7.583886 6.074431 5.800376 15.062700 4.730981 41 H 7.579310 5.315197 5.866288 13.989924 4.713850 42 H 6.400653 3.228130 2.152204 12.865237 4.014454 43 H 3.358708 7.332375 8.683294 7.747247 5.836508 44 H 7.092498 2.103195 2.149898 11.865590 4.960894 45 H 4.107476 8.278630 9.903418 5.634070 7.128745 46 H 2.448431 5.767211 7.925138 5.654349 4.831203 47 H 5.844943 9.673959 11.445056 3.492674 8.914861 48 H 4.844081 7.654265 9.803466 3.495211 7.231038 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823904 4.489786 17 C 3.571330 3.640445 1.397044 3.631526 4.920518 18 C 3.675442 4.447953 5.911970 4.279524 2.220753 19 C 4.439678 4.407253 2.451788 4.843042 5.827831 20 C 4.745802 4.806716 2.442544 4.686087 6.173134 21 C 4.908207 2.534498 3.629884 6.126950 5.435961 22 C 3.914558 4.584131 6.196349 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182668 6.530476 24 C 4.940821 5.567713 7.048562 5.332431 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146400 26 C 6.171472 6.703830 8.343151 6.608406 4.731174 27 C 5.220690 5.820156 7.063423 5.376944 4.121370 28 C 7.362930 7.831430 9.446995 7.683565 5.978547 29 C 6.583096 7.086881 8.333322 6.649093 5.506991 30 C 7.545433 8.004236 9.448403 7.706636 6.308485 31 C 8.919913 9.326007 10.747595 9.012805 7.719117 32 H 1.094335 2.818096 2.631791 2.150944 2.107861 33 H 2.796054 1.093026 3.466486 4.146349 2.575291 34 H 2.766660 1.089895 2.829639 4.236562 3.126327 35 H 2.166094 4.185089 3.545837 1.090911 2.745136 36 H 2.172297 4.240450 2.699919 1.093000 3.442558 37 H 2.164513 4.703019 4.013850 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782917 3.749745 39 H 3.760717 3.872408 2.130288 3.644008 4.947969 40 H 5.149924 5.091996 3.427693 5.618953 6.467337 41 H 5.629704 5.714105 3.427708 5.393028 7.031345 42 H 5.100564 2.874674 3.937493 6.406016 5.621939 43 H 4.948865 5.462843 7.198157 5.796421 3.499114 44 H 6.491055 4.461079 5.036184 7.287879 6.982682 45 H 6.358793 6.879180 8.610629 6.916164 4.862343 46 H 4.567010 5.222693 6.218390 4.615553 3.712668 47 H 8.302761 8.732957 10.430681 8.659039 6.875662 48 H 7.045932 7.519677 8.582961 6.977687 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644533 6.823788 0.000000 19 C 1.385258 2.783524 8.003725 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771545 4.309856 6.820040 4.534115 4.997560 22 C 6.660710 7.300264 1.373678 8.012931 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919236 7.804684 1.470268 9.270597 9.173234 25 C 4.905291 4.346991 7.245180 5.578931 5.080781 26 C 9.131355 9.162631 2.511249 10.497056 10.527952 27 C 8.120312 7.586626 2.481812 9.422039 8.958026 28 C 10.327243 10.157323 3.780532 11.685489 11.535639 29 C 9.441326 8.755241 3.761825 10.726025 10.116304 30 C 10.472344 9.980840 4.273642 11.795668 11.354935 31 C 11.817820 11.198612 5.702537 13.126727 12.563013 32 H 2.737930 3.852544 4.308252 3.967816 4.819377 33 H 4.139407 4.492945 3.621666 5.471771 5.749704 34 H 2.893094 4.124677 4.785610 4.170444 5.119591 35 H 4.558658 3.845918 4.093759 5.577877 4.996521 36 H 3.360828 3.004088 5.346321 4.142328 3.846127 37 H 4.537182 4.632408 4.297354 5.498528 5.576799 38 H 4.024716 2.906759 4.932454 5.080701 4.227204 39 H 3.352034 1.084124 6.616888 3.867580 2.148956 40 H 2.153098 3.866886 8.654011 1.083416 3.411466 41 H 3.842972 2.165869 8.927864 3.401138 1.084138 42 H 3.702277 4.801590 7.094375 4.392817 5.368622 43 H 7.579185 8.339885 2.219944 8.920459 9.591682 44 H 5.792386 4.898227 7.949038 6.362530 5.538812 45 H 9.254303 9.553978 2.745193 10.622556 10.893551 46 H 7.358396 6.627604 2.668642 8.615048 7.987270 47 H 11.258201 11.187092 4.656342 12.625288 12.564219 48 H 9.781286 8.837857 4.629392 11.011245 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073537 8.852807 0.000000 24 C 7.807983 2.539193 9.807579 0.000000 25 C 2.089958 7.664450 5.631885 7.932269 0.000000 26 C 8.857046 3.028821 11.109147 1.403415 9.055274 27 C 7.962213 3.776222 9.767659 1.402980 7.730317 28 C 9.890732 4.412160 12.213930 2.425587 9.874984 29 C 9.095131 4.958602 11.002271 2.426154 8.670741 30 C 10.003699 5.219998 12.171354 2.803583 9.704495 31 C 11.227623 6.625271 13.442007 4.232497 10.777974 32 H 4.949323 4.212999 4.839757 5.688345 6.038053 33 H 3.201250 3.825267 6.132859 4.645019 3.870572 34 H 2.647805 4.607896 5.110944 6.047204 4.137262 35 H 6.405306 4.866559 5.734308 4.896564 6.523021 36 H 6.152446 5.780684 4.321943 6.396368 6.579979 37 H 7.008547 4.632704 5.936069 5.357791 7.591881 38 H 3.678725 5.670404 5.129834 5.621459 3.142204 39 H 4.691805 7.284389 3.373665 7.428695 4.286342 40 H 5.045820 8.512325 2.162479 9.984703 6.327348 41 H 5.781862 9.438574 2.145062 9.846781 5.547302 42 H 1.081159 6.943676 5.168482 8.197909 3.149533 43 H 7.613169 1.080622 9.823960 2.948922 8.471223 44 H 3.135538 8.483215 6.223118 8.494798 1.081424 45 H 9.016617 2.732670 11.352776 2.165018 9.442246 46 H 7.353231 4.039889 8.862675 2.146716 7.014010 47 H 10.746603 5.072575 13.204200 3.408813 10.791497 48 H 9.416188 5.900276 11.155532 3.409577 8.763956 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140965 8.076902 7.520174 8.393514 33 H 5.727307 4.951717 6.827936 6.189559 7.032398 34 H 7.076052 6.504469 8.294638 7.811325 8.625084 35 H 6.233216 4.686442 7.173821 5.873124 7.024614 36 H 7.689888 6.364712 8.749188 7.605097 8.717528 37 H 6.515956 5.551633 7.614040 6.803219 7.744577 38 H 6.946679 5.273882 7.800524 6.349332 7.545192 39 H 8.816285 7.031306 9.703136 8.107500 9.392810 40 H 11.152197 10.244753 12.389572 11.576157 12.589712 41 H 11.226825 9.501261 12.161822 10.581846 11.873469 42 H 9.178189 8.513798 10.292363 9.702682 10.536459 43 H 2.922020 4.322263 4.257989 5.323010 5.301393 44 H 9.616570 8.142267 10.323961 8.960393 10.027082 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349491 3.256754 0.000000 34 H 9.985985 2.608697 1.779508 0.000000 35 H 8.266603 3.059483 4.256094 4.744455 0.000000 36 H 9.996932 2.498634 4.714382 4.530202 1.776284 37 H 9.054086 2.475974 4.852738 4.878191 1.774342 38 H 8.712010 4.034417 2.594931 3.459952 3.484896 39 H 10.541862 4.311102 4.529482 4.582909 3.539243 40 H 13.947518 4.494089 6.149524 4.651345 6.448848 41 H 13.018729 5.798429 6.603175 6.119732 5.557045 42 H 11.806634 4.913069 3.585196 2.548467 6.841003 43 H 6.636062 5.145941 4.666834 5.390120 5.922845 44 H 11.003018 6.969289 4.764968 5.189423 7.118213 45 H 4.581693 6.841633 5.921464 7.089529 6.700849 46 H 4.598289 5.573135 4.474280 6.004375 3.824951 47 H 2.675034 8.954897 7.711442 9.130683 8.194659 48 H 2.675931 8.049134 6.686485 8.339376 6.087648 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985385 4.818029 0.000000 39 H 3.156924 4.701297 2.419882 0.000000 40 H 4.946968 6.144649 6.058694 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419387 7.185853 4.509530 5.359277 4.685727 43 H 6.815902 5.592977 6.665706 8.345524 9.351610 44 H 7.263747 8.337788 3.666704 4.672421 7.145974 45 H 8.002538 6.731885 7.467789 9.319664 11.188624 46 H 5.531353 4.935367 4.372018 6.015896 9.490362 47 H 9.736093 8.529801 8.827675 10.759605 13.291310 48 H 7.849307 7.213662 6.441277 8.084048 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242440 0.000000 43 H 10.483953 7.607968 0.000000 44 H 5.816733 4.166479 9.292108 0.000000 45 H 11.664039 9.214888 2.259814 10.086299 0.000000 46 H 8.483753 7.969136 4.792888 7.401134 4.297256 47 H 13.212232 11.100628 4.707229 11.247405 2.453508 48 H 10.526900 10.113272 6.344819 8.934404 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893273503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1624 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000504 -0.000002606 -0.000001719 2 9 0.000000346 -0.000001889 -0.000000375 3 9 -0.000000245 0.000001219 0.000000246 4 8 -0.000000217 0.000001228 0.000000532 5 7 0.000000044 -0.000000752 0.000002532 6 7 -0.000000001 -0.000000252 -0.000001173 7 7 -0.000000114 0.000000370 0.000003152 8 7 0.000000024 -0.000000902 0.000004577 9 7 -0.000000370 0.000001881 -0.000000519 10 6 -0.000000027 0.000000099 0.000000128 11 6 0.000000124 -0.000000351 -0.000001327 12 6 0.000000194 -0.000001131 0.000001145 13 6 -0.000000077 0.000000370 0.000000235 14 6 -0.000000110 0.000000909 -0.000002315 15 6 0.000000274 -0.000000826 -0.000001512 16 6 0.000000159 -0.000000591 -0.000000080 17 6 -0.000000344 0.000001675 0.000000440 18 6 0.000000271 -0.000001012 -0.000001425 19 6 0.000000007 -0.000000361 -0.000000110 20 6 -0.000000363 0.000001979 0.000000498 21 6 0.000000126 -0.000001448 0.000003361 22 6 0.000000458 -0.000002336 -0.000001685 23 6 -0.000000151 0.000000943 0.000000292 24 6 0.000000097 -0.000000416 -0.000001194 25 6 -0.000000137 0.000000230 0.000004374 26 6 0.000000221 -0.000001137 -0.000001457 27 6 -0.000000172 0.000000914 -0.000000774 28 6 0.000000110 -0.000000563 -0.000001251 29 6 -0.000000286 0.000001522 -0.000000627 30 6 -0.000000136 0.000000781 -0.000000855 31 6 -0.000000126 0.000001442 -0.000000733 32 1 0.000000242 -0.000001112 -0.000001647 33 1 0.000000204 -0.000001206 0.000001199 34 1 0.000000334 -0.000002031 0.000000861 35 1 -0.000000259 0.000001684 -0.000002013 36 1 -0.000000171 0.000001303 -0.000002288 37 1 -0.000000014 0.000000583 -0.000003364 38 1 -0.000000292 0.000001293 0.000001529 39 1 -0.000000465 0.000002458 0.000000676 40 1 0.000000237 -0.000001153 -0.000000259 41 1 -0.000000567 0.000002985 0.000000738 42 1 0.000000362 -0.000002427 0.000003049 43 1 0.000000641 -0.000003171 -0.000001844 44 1 -0.000000337 0.000001046 0.000005151 45 1 0.000000455 -0.000002177 -0.000001797 46 1 -0.000000255 0.000001495 -0.000000608 47 1 0.000000266 -0.000001128 -0.000001465 48 1 -0.000000463 0.000002568 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005151 RMS 0.000001398 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 0.000000024 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 74 DE= -1.91D-11 DEPred=-2.20D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00183 0.00270 0.00342 0.00490 Eigenvalues --- 0.00565 0.00975 0.01276 0.01493 0.01503 Eigenvalues --- 0.01801 0.01942 0.01961 0.02056 0.02064 Eigenvalues --- 0.02125 0.02133 0.02162 0.02163 0.02176 Eigenvalues --- 0.02184 0.02191 0.02203 0.02221 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02293 0.02473 Eigenvalues --- 0.02506 0.02706 0.02911 0.03895 0.04277 Eigenvalues --- 0.04840 0.04984 0.05431 0.05599 0.05685 Eigenvalues --- 0.05738 0.05867 0.06140 0.06675 0.06962 Eigenvalues --- 0.07463 0.08182 0.08520 0.09308 0.12271 Eigenvalues --- 0.14465 0.14898 0.15663 0.15965 0.15994 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16010 Eigenvalues --- 0.16016 0.16088 0.16123 0.16834 0.17450 Eigenvalues --- 0.17810 0.18827 0.19975 0.21917 0.22071 Eigenvalues --- 0.22681 0.22791 0.23367 0.23840 0.24046 Eigenvalues --- 0.24173 0.24664 0.24750 0.24942 0.25005 Eigenvalues --- 0.25139 0.25807 0.25828 0.26328 0.26950 Eigenvalues --- 0.27667 0.28406 0.29164 0.29592 0.30866 Eigenvalues --- 0.32303 0.32822 0.33404 0.34437 0.34469 Eigenvalues --- 0.34502 0.34551 0.34820 0.34909 0.35309 Eigenvalues --- 0.35401 0.35431 0.35459 0.35482 0.35542 Eigenvalues --- 0.35575 0.35657 0.35691 0.35950 0.36020 Eigenvalues --- 0.36268 0.41155 0.41861 0.42298 0.42445 Eigenvalues --- 0.42945 0.43996 0.44955 0.45621 0.46375 Eigenvalues --- 0.46545 0.46700 0.47279 0.47491 0.47567 Eigenvalues --- 0.47736 0.48873 0.49536 0.50252 0.52118 Eigenvalues --- 0.53112 0.54182 0.55902 0.56792 0.61043 Eigenvalues --- 0.64205 0.66181 1.26155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.41339640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62479 0.37521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.052799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718955 2.571739 2 9 0 -3.568845 -1.114877 1.743978 3 9 0 -7.012115 -1.112375 -1.424087 4 8 0 -0.871094 0.270619 -1.266938 5 7 0 -2.118252 2.042416 0.710889 6 7 0 1.546819 -1.022797 0.238436 7 7 0 -1.809863 2.736463 -0.406726 8 7 0 -3.471569 3.764272 0.718463 9 7 0 8.643709 0.965850 -1.664669 10 6 0 -1.558202 -0.216466 -0.142140 11 6 0 -0.888702 -1.568572 0.262967 12 6 0 -1.428086 0.804229 1.013346 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805897 -2.525819 -0.929198 15 6 0 0.475539 -1.388867 0.874221 16 6 0 -3.968699 -0.894942 0.470485 17 6 0 -3.518005 -0.261951 -1.770236 18 6 0 2.648908 -0.973431 1.062965 19 6 0 -5.305006 -1.120574 0.183582 20 6 0 -4.850693 -0.475118 -2.109719 21 6 0 -3.110354 2.667022 1.364998 22 6 0 2.401548 -1.319441 2.369136 23 6 0 -5.723646 -0.901298 -1.120653 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651663 3.756998 -0.358220 26 6 0 5.123768 -0.594147 1.256829 27 6 0 4.009822 -0.135955 -0.835966 28 6 0 6.332512 -0.201099 0.706609 29 6 0 5.213788 0.258807 -1.397585 30 6 0 6.385041 0.229453 -0.627715 31 6 0 7.630014 0.635286 -1.199676 32 1 0 -1.532177 -2.011897 1.029108 33 1 0 -0.368561 1.026914 1.163427 34 1 0 -1.846973 0.412233 1.940031 35 1 0 -0.149324 -2.116076 -1.698033 36 1 0 -1.796407 -2.689590 -1.361307 37 1 0 -0.407160 -3.491247 -0.606836 38 1 0 -1.060917 1.227219 -1.329400 39 1 0 -2.812352 0.062976 -2.526411 40 1 0 -5.990989 -1.455119 0.952540 41 1 0 -5.211078 -0.316726 -3.119863 42 1 0 -3.525306 2.297362 2.292398 43 1 0 3.084629 -1.357232 3.205626 44 1 0 -2.664894 4.518222 -1.126230 45 1 0 5.105337 -0.931626 2.287830 46 1 0 3.098900 -0.115160 -1.423505 47 1 0 7.238911 -0.227599 1.301979 48 1 0 5.253831 0.591318 -2.429485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617021 4.273531 6.296785 0.000000 5 N 5.082209 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333400 8.719367 3.128160 4.801197 7 N 5.938615 4.748933 6.550725 2.775182 1.351247 8 N 7.163047 4.986706 6.395910 4.786428 2.190048 9 N 9.353604 12.848921 15.794991 9.548457 11.073485 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367924 2.392393 3.840790 12 C 3.678655 2.966419 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918584 14 C 3.914549 4.095180 6.384346 2.817514 5.028015 15 C 1.750722 4.145912 7.837322 3.025206 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256536 9.976978 4.400741 5.652000 19 C 6.534990 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965203 3.828395 6.106274 4.205249 1.342482 22 C 1.712683 6.006519 10.151279 5.143881 5.872006 23 C 7.496052 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634919 11.136476 5.195812 6.602823 25 C 7.080376 5.384758 6.622718 4.018835 2.089811 26 C 4.705028 8.721812 12.439274 6.561677 7.726343 27 C 4.975407 8.065395 11.080721 4.916745 6.685159 28 C 6.079800 9.997399 13.544348 7.483939 8.743499 29 C 6.293331 9.428206 12.302583 6.086296 7.834905 30 C 6.767833 10.320465 13.487716 7.284353 8.796856 31 C 8.192770 11.710790 14.747766 8.509192 10.032894 32 H 2.768925 2.337455 6.070998 3.304351 4.108796 33 H 3.281909 3.894371 7.443695 2.594454 2.073030 34 H 3.417223 2.309837 6.349835 3.355151 2.059582 35 H 4.381178 4.954086 6.941208 2.530437 5.193520 36 H 4.784084 3.906923 5.449326 3.102894 5.175854 37 H 3.818360 4.601055 7.067699 3.847416 5.940174 38 H 5.212750 4.606600 6.395265 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323332 3.857470 40 H 6.936275 2.570782 2.609316 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871466 3.456304 6.131590 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188818 6.697110 44 H 8.014269 6.386473 7.119738 4.612987 3.131045 45 H 4.436514 8.693146 12.674527 7.056876 7.969435 46 H 4.904955 7.449241 10.160071 3.991765 6.035681 47 H 6.779534 10.853120 14.536368 8.521722 9.646701 48 H 7.116723 9.908002 12.424444 6.242521 8.143417 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952027 2.254707 0.000000 9 N 7.611989 10.676829 12.660586 0.000000 10 C 3.230506 2.975421 4.499764 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050171 1.562221 12 C 3.576111 2.428145 3.608965 10.423001 1.547222 13 C 4.672473 3.426078 4.412434 11.827510 1.535093 14 C 3.026172 5.382614 7.027505 10.100878 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521878 4.314763 4.692218 12.926495 2.578010 17 C 5.501464 3.710444 4.733524 12.223991 2.548253 18 C 1.377274 5.983640 7.747564 6.865744 4.441290 19 C 6.852742 5.238437 5.244931 14.224481 3.868080 20 C 6.836809 4.739313 5.279491 13.578415 3.844316 21 C 6.047576 2.198887 1.323797 12.256870 3.604878 22 C 2.314830 6.472384 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497430 14.498383 4.333290 24 C 2.453697 6.695442 8.589970 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708235 4.126834 26 C 3.743719 7.869919 9.652226 4.833087 6.837287 27 C 2.829702 6.504135 8.578999 4.834629 5.611664 28 C 4.878240 8.727374 10.575646 3.510892 7.936245 29 C 4.214942 7.513472 9.602154 3.512208 6.903758 30 C 5.072153 8.572653 10.557456 2.592130 7.970554 31 C 6.467044 9.703350 11.692516 1.163215 9.288013 32 H 3.329219 4.968466 6.100972 10.939474 2.143845 33 H 2.953913 2.732269 4.161704 9.445786 2.160034 34 H 4.058640 3.303134 3.920166 11.106519 2.194103 35 H 2.796797 5.288856 7.173232 9.317554 2.830947 36 H 4.063809 5.509397 6.984550 11.065727 2.767572 37 H 3.259718 6.386861 7.986837 10.144110 3.502147 38 H 3.784306 1.920954 4.054827 9.713933 1.934193 39 H 5.275004 3.556063 4.966223 11.523851 2.708455 40 H 7.583891 6.074436 5.800371 15.062711 4.730981 41 H 7.579306 5.315198 5.866274 13.989915 4.713850 42 H 6.400678 3.228130 2.152204 12.865312 4.014450 43 H 3.358708 7.332358 8.683289 7.747248 5.836503 44 H 7.092513 2.103195 2.149898 11.865655 4.960894 45 H 4.107478 8.278617 9.903417 5.634070 7.128742 46 H 2.448429 5.767283 7.925218 5.654349 4.831227 47 H 5.844944 9.673968 11.445082 3.492674 8.914864 48 H 4.844079 7.654343 9.803561 3.495211 7.231062 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526391 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823896 4.489790 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447968 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827835 20 C 4.745804 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629876 6.126945 5.435966 22 C 3.914558 4.584129 6.196349 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940820 5.567738 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146399 26 C 6.171472 6.703845 8.343153 6.608404 4.731174 27 C 5.220688 5.820202 7.063433 5.376922 4.121369 28 C 7.362930 7.831453 9.446999 7.683559 5.978547 29 C 6.583094 7.086929 8.333333 6.649071 5.506990 30 C 7.545432 8.004274 9.448411 7.706621 6.308485 31 C 8.919912 9.326049 10.747604 9.012788 7.719116 32 H 1.094335 2.818093 2.631796 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236561 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749739 39 H 3.760719 3.872406 2.130288 3.644010 4.947966 40 H 5.149924 5.091997 3.427693 5.618942 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937482 6.406008 5.621946 43 H 4.948865 5.462838 7.198156 5.796426 3.499114 44 H 6.491055 4.461079 5.036185 7.287881 6.982680 45 H 6.358795 6.879180 8.610627 6.916170 4.862344 46 H 4.567008 5.222750 6.218404 4.615523 3.712667 47 H 8.302762 8.732973 10.430683 8.659036 6.875662 48 H 7.045930 7.519736 8.582974 6.977658 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771539 4.309845 6.820060 4.534107 4.997548 22 C 6.660715 7.300260 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919244 7.804682 1.470268 9.270603 9.173231 25 C 4.905291 4.346986 7.245190 5.578932 5.080776 26 C 9.131362 9.162627 2.511249 10.497062 10.527948 27 C 8.120324 7.586628 2.481812 9.422047 8.958025 28 C 10.327251 10.157320 3.780532 11.685496 11.535635 29 C 9.441339 8.755243 3.761825 10.726034 10.116302 30 C 10.472355 9.980839 4.273642 11.795676 11.354932 31 C 11.817833 11.198612 5.702537 13.126735 12.563010 32 H 2.737934 3.852551 4.308252 3.967821 4.819384 33 H 4.139407 4.492945 3.621684 5.471772 5.749704 34 H 2.893094 4.124676 4.785630 4.170444 5.119590 35 H 4.558647 3.845908 4.093757 5.577863 4.996509 36 H 3.360814 3.004090 5.346318 4.142313 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702266 4.801576 7.094401 4.392803 5.368606 43 H 7.579191 8.339881 2.219944 8.920467 9.591681 44 H 5.792388 4.898225 7.949046 6.362533 5.538811 45 H 9.254308 9.553973 2.745193 10.622561 10.893547 46 H 7.358410 6.627609 2.668642 8.615057 7.987270 47 H 11.258208 11.187088 4.656342 12.625295 12.564214 48 H 9.781301 8.837861 4.629392 11.011254 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073527 8.852810 0.000000 24 C 7.808019 2.539194 9.807580 0.000000 25 C 2.089958 7.664440 5.631883 7.932295 0.000000 26 C 8.857070 3.028821 11.109148 1.403415 9.055285 27 C 7.962275 3.776223 9.767661 1.402980 7.730376 28 C 9.890768 4.412160 12.213931 2.425587 9.875008 29 C 9.095202 4.958603 11.002273 2.426154 8.670810 30 C 10.003757 5.219999 12.171355 2.803583 9.704546 31 C 11.227689 6.625272 13.442008 4.232498 10.778034 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201252 3.825260 6.132859 4.645051 3.870572 34 H 2.647805 4.607901 5.110943 6.047233 4.137262 35 H 6.405302 4.866563 5.734294 4.896556 6.523021 36 H 6.152438 5.780687 4.321934 6.396361 6.579981 37 H 7.008543 4.632709 5.936065 5.357774 7.591881 38 H 3.678723 5.670389 5.129835 5.621464 3.142204 39 H 4.691794 7.284382 3.373665 7.428690 4.286336 40 H 5.045813 8.512334 2.162479 9.984712 6.327349 41 H 5.781848 9.438571 2.145062 9.846775 5.547296 42 H 1.081159 6.943685 5.168466 8.197949 3.149533 43 H 7.613169 1.080622 9.823964 2.948923 8.471209 44 H 3.135537 8.483203 6.223118 8.494821 1.081424 45 H 9.016621 2.732669 11.352777 2.165018 9.442236 46 H 7.353306 4.039890 8.862677 2.146716 7.014087 47 H 10.746631 5.072575 13.204200 3.408813 10.791512 48 H 9.416275 5.900277 11.155534 3.409577 8.764046 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140962 8.076901 7.520172 8.393513 33 H 5.727324 4.951775 6.827963 6.189619 7.032444 34 H 7.076072 6.504515 8.294665 7.811374 8.625124 35 H 6.233216 4.686420 7.173816 5.873100 7.024600 36 H 7.689886 6.364694 8.749182 7.605077 8.717514 37 H 6.515950 5.551596 7.614026 6.803179 7.744549 38 H 6.946675 5.273909 7.800527 6.349362 7.545210 39 H 8.816276 7.031304 9.703128 8.107498 9.392806 40 H 11.152206 10.244763 12.389581 11.576167 12.589722 41 H 11.226818 9.501255 12.161814 10.581838 11.873461 42 H 9.178220 8.513862 10.292406 9.702755 10.536521 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616577 8.142325 10.323982 8.960462 10.027132 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349540 3.256749 0.000000 34 H 9.986029 2.608693 1.779508 0.000000 35 H 8.266586 3.059483 4.256102 4.744456 0.000000 36 H 9.996916 2.498633 4.714385 4.530198 1.776284 37 H 9.054054 2.475975 4.852741 4.878191 1.774342 38 H 8.712031 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311109 4.529481 4.582908 3.539237 40 H 13.947528 4.494092 6.149525 4.651345 6.448834 41 H 13.018720 5.798437 6.603174 6.119731 5.557033 42 H 11.806703 4.913062 3.585200 2.548466 6.840997 43 H 6.636063 5.145942 4.666824 5.390123 5.922851 44 H 11.003077 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921462 7.089537 6.700857 46 H 4.598289 5.573131 4.474353 6.004429 3.824916 47 H 2.675034 8.954896 7.711461 9.130705 8.194659 48 H 2.675932 8.049130 6.686557 8.339433 6.087617 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156934 4.701300 2.419881 0.000000 40 H 4.946951 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419373 7.185847 4.509528 5.359264 4.685715 43 H 6.815905 5.592984 6.665688 8.345515 9.351621 44 H 7.263752 8.337790 3.666705 4.672417 7.145978 45 H 8.002544 6.731892 7.467774 9.319654 11.188632 46 H 5.531328 4.935318 4.372061 6.015899 9.490371 47 H 9.736091 8.529793 8.827672 10.759596 13.291319 48 H 7.849281 7.213612 6.441319 8.084049 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242423 0.000000 43 H 10.483950 7.607975 0.000000 44 H 5.816730 4.166479 9.292091 0.000000 45 H 11.664033 9.214900 2.259812 10.086285 0.000000 46 H 8.483748 7.969210 4.792890 7.401211 4.297257 47 H 13.212223 11.100664 4.707229 11.247416 2.453507 48 H 10.526893 10.113358 6.344821 8.934498 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887613212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2822 2630. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002601 -0.000001868 2 9 0.000000372 -0.000001859 -0.000000424 3 9 -0.000000192 0.000001220 0.000000297 4 8 -0.000000284 0.000001256 0.000000540 5 7 0.000000280 -0.000000925 0.000002437 6 7 0.000000212 -0.000000178 -0.000001262 7 7 -0.000000244 0.000000336 0.000003234 8 7 0.000000070 -0.000000693 0.000004369 9 7 -0.000000310 0.000001913 -0.000000540 10 6 -0.000000001 0.000000047 0.000000128 11 6 0.000000048 -0.000000261 -0.000001331 12 6 0.000000109 -0.000001017 0.000001200 13 6 -0.000000034 0.000000395 0.000000118 14 6 -0.000000073 0.000000864 -0.000002303 15 6 0.000000141 -0.000000990 -0.000001258 16 6 0.000000048 -0.000000664 0.000000025 17 6 -0.000000306 0.000001663 0.000000492 18 6 0.000000104 -0.000001033 -0.000001397 19 6 0.000000180 -0.000000349 0.000000045 20 6 -0.000000381 0.000001970 0.000000526 21 6 0.000000145 -0.000001457 0.000003405 22 6 0.000000554 -0.000002333 -0.000001700 23 6 -0.000000258 0.000000977 0.000000082 24 6 0.000000112 -0.000000416 -0.000001216 25 6 -0.000000247 0.000000257 0.000004467 26 6 0.000000245 -0.000001170 -0.000001437 27 6 -0.000000132 0.000000943 -0.000000788 28 6 0.000000195 -0.000000576 -0.000001226 29 6 -0.000000318 0.000001543 -0.000000662 30 6 -0.000000206 0.000000770 -0.000000852 31 6 -0.000000179 0.000001425 -0.000000705 32 1 0.000000234 -0.000001078 -0.000001677 33 1 0.000000172 -0.000001200 0.000001190 34 1 0.000000350 -0.000002061 0.000000876 35 1 -0.000000249 0.000001699 -0.000002025 36 1 -0.000000188 0.000001304 -0.000002303 37 1 -0.000000017 0.000000584 -0.000003349 38 1 -0.000000251 0.000001285 0.000001519 39 1 -0.000000478 0.000002436 0.000000676 40 1 0.000000177 -0.000001150 -0.000000291 41 1 -0.000000563 0.000002981 0.000000742 42 1 0.000000352 -0.000002481 0.000003115 43 1 0.000000617 -0.000003172 -0.000001853 44 1 -0.000000316 0.000001018 0.000005142 45 1 0.000000446 -0.000002191 -0.000001800 46 1 -0.000000251 0.000001509 -0.000000582 47 1 0.000000247 -0.000001133 -0.000001493 48 1 -0.000000450 0.000002590 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001400 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 0.000000031 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= 2.00D-11 DEPred=-1.05D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00224 0.00267 0.00343 0.00491 Eigenvalues --- 0.00565 0.00974 0.01274 0.01492 0.01503 Eigenvalues --- 0.01801 0.01920 0.01968 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02163 0.02177 Eigenvalues --- 0.02182 0.02190 0.02202 0.02219 0.02231 Eigenvalues --- 0.02242 0.02260 0.02268 0.02294 0.02470 Eigenvalues --- 0.02506 0.02706 0.02908 0.03881 0.04293 Eigenvalues --- 0.04786 0.04974 0.05417 0.05596 0.05686 Eigenvalues --- 0.05711 0.05894 0.06118 0.06662 0.06971 Eigenvalues --- 0.07432 0.08153 0.08504 0.09312 0.12200 Eigenvalues --- 0.14103 0.14720 0.15739 0.15973 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16034 0.16093 0.16122 0.16881 0.17349 Eigenvalues --- 0.17778 0.18814 0.20234 0.21861 0.22082 Eigenvalues --- 0.22651 0.22712 0.23394 0.23722 0.24120 Eigenvalues --- 0.24155 0.24644 0.24794 0.24948 0.25014 Eigenvalues --- 0.25160 0.25798 0.25851 0.26234 0.26897 Eigenvalues --- 0.27755 0.28370 0.29248 0.29576 0.30879 Eigenvalues --- 0.32240 0.32837 0.33611 0.34440 0.34488 Eigenvalues --- 0.34495 0.34550 0.34838 0.34978 0.35329 Eigenvalues --- 0.35398 0.35432 0.35464 0.35482 0.35535 Eigenvalues --- 0.35574 0.35649 0.35687 0.36004 0.36058 Eigenvalues --- 0.36268 0.41250 0.41841 0.42211 0.42396 Eigenvalues --- 0.42925 0.43876 0.44964 0.45600 0.46383 Eigenvalues --- 0.46630 0.46715 0.47313 0.47496 0.47578 Eigenvalues --- 0.47759 0.48824 0.49404 0.50301 0.52036 Eigenvalues --- 0.53093 0.54082 0.55908 0.56756 0.61333 Eigenvalues --- 0.64336 0.66260 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.33035987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60091 0.39909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 -0.00000 0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.884344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718979 2.571734 2 9 0 -3.568841 -1.114867 1.743983 3 9 0 -7.012122 -1.112366 -1.424069 4 8 0 -0.871096 0.270606 -1.266948 5 7 0 -2.118238 2.042416 0.710878 6 7 0 1.546816 -1.022801 0.238436 7 7 0 -1.809854 2.736455 -0.406744 8 7 0 -3.471544 3.764280 0.718453 9 7 0 8.643699 0.965886 -1.664652 10 6 0 -1.558201 -0.216472 -0.142146 11 6 0 -0.888705 -1.568580 0.262964 12 6 0 -1.428077 0.804226 1.013336 13 6 0 -3.036806 -0.461680 -0.473977 14 6 0 -0.805903 -2.525829 -0.929198 15 6 0 0.475536 -1.388878 0.874218 16 6 0 -3.968698 -0.894937 0.470491 17 6 0 -3.518010 -0.261958 -1.770235 18 6 0 2.648905 -0.973441 1.062964 19 6 0 -5.305007 -1.120564 0.183594 20 6 0 -4.850700 -0.475121 -2.109711 21 6 0 -3.110331 2.667032 1.364991 22 6 0 2.401547 -1.319461 2.369132 23 6 0 -5.723651 -0.901293 -1.120640 24 6 0 3.943668 -0.566211 0.497774 25 6 0 -2.651647 3.756996 -0.358236 26 6 0 5.123765 -0.594157 1.256829 27 6 0 4.009815 -0.135938 -0.835958 28 6 0 6.332507 -0.201099 0.706613 29 6 0 5.213779 0.258833 -1.397574 30 6 0 6.385033 0.229471 -0.627706 31 6 0 7.630005 0.635314 -1.199663 32 1 0 -1.532182 -2.011900 1.029106 33 1 0 -0.368550 1.026907 1.163412 34 1 0 -1.846962 0.412235 1.940024 35 1 0 -0.149327 -2.116091 -1.698034 36 1 0 -1.796413 -2.689597 -1.361309 37 1 0 -0.407170 -3.491259 -0.606834 38 1 0 -1.060916 1.227206 -1.329413 39 1 0 -2.812359 0.062963 -2.526414 40 1 0 -5.990989 -1.455103 0.952556 41 1 0 -5.211088 -0.316732 -3.119855 42 1 0 -3.525279 2.297379 2.292395 43 1 0 3.084628 -1.357258 3.205621 44 1 0 -2.664878 4.518216 -1.126251 45 1 0 5.105336 -0.931650 2.287826 46 1 0 3.098892 -0.115137 -1.423495 47 1 0 7.238907 -0.227605 1.301980 48 1 0 5.253820 0.591358 -2.429469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617029 4.273531 6.296785 0.000000 5 N 5.082221 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333394 8.719367 3.128159 4.801185 7 N 5.938628 4.748931 6.550722 2.775181 1.351247 8 N 7.163059 4.986708 6.395918 4.786429 2.190048 9 N 9.353604 12.848909 15.794991 9.548451 11.073453 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678666 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095184 6.384350 2.817512 5.028015 15 C 1.750722 4.145908 7.837321 3.025210 4.304430 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746467 3.664071 18 C 2.538467 6.256528 9.976977 4.400744 5.651992 19 C 6.534987 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664769 21 C 5.965213 3.828397 6.106281 4.205250 1.342482 22 C 1.712683 6.006513 10.151277 5.143888 5.872008 23 C 7.496050 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634910 11.136476 5.195812 6.602807 25 C 7.080389 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721803 12.439273 6.561678 7.726331 27 C 4.975406 8.065384 11.080721 4.916739 6.685130 28 C 6.079799 9.997390 13.544347 7.483939 8.743482 29 C 6.293331 9.428194 12.302583 6.086289 7.834872 30 C 6.767833 10.320453 13.487716 7.284348 8.796829 31 C 8.192770 11.710778 14.747767 8.509186 10.032863 32 H 2.768924 2.337455 6.070994 3.304351 4.108797 33 H 3.281923 3.894370 7.443695 2.594454 2.073030 34 H 3.417231 2.309835 6.349835 3.355151 2.059583 35 H 4.381173 4.954090 6.941216 2.530436 5.193519 36 H 4.784079 3.906931 5.449332 3.102889 5.175855 37 H 3.818350 4.601058 7.067701 3.847415 5.940174 38 H 5.212761 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857473 40 H 6.936271 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459470 42 H 5.871474 3.456310 6.131601 4.880719 2.132128 43 H 2.447494 6.816435 11.110282 6.188826 6.697115 44 H 8.014282 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693139 12.674526 7.056881 7.969432 46 H 4.904955 7.449230 10.160072 3.991755 6.035646 47 H 6.779534 10.853111 14.536367 8.521723 9.646687 48 H 7.116723 9.907989 12.424445 6.242510 8.143377 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952014 2.254707 0.000000 9 N 7.611989 10.676798 12.660542 0.000000 10 C 3.230502 2.975419 4.499766 10.382426 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576100 2.428145 3.608965 10.422977 1.547222 13 C 4.672470 3.426076 4.412439 11.827505 1.535093 14 C 3.026177 5.382612 7.027508 10.100889 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521874 4.314760 4.692222 12.926487 2.578010 17 C 5.501464 3.710443 4.733531 12.223990 2.548253 18 C 1.377274 5.983636 7.747553 6.865744 4.441287 19 C 6.852740 5.238434 5.244937 14.224476 3.868080 20 C 6.836809 4.739311 5.279499 13.578417 3.844316 21 C 6.047562 2.198887 1.323798 12.256829 3.604880 22 C 2.314830 6.472391 7.941182 7.775519 4.816919 23 C 7.397401 5.390795 5.497438 14.498382 4.333290 24 C 2.453698 6.695429 8.589949 5.395712 5.549989 25 C 6.389802 1.323809 1.353345 11.708196 4.126835 26 C 3.743718 7.869912 9.652210 4.833087 6.837284 27 C 2.829702 6.504107 8.578964 4.834629 5.611655 28 C 4.878240 8.727361 10.575623 3.510892 7.936240 29 C 4.214942 7.513440 9.602113 3.512208 6.903748 30 C 5.072153 8.572629 10.557421 2.592130 7.970546 31 C 6.467045 9.703321 11.692476 1.163215 9.288004 32 H 3.329220 4.968465 6.100975 10.939475 2.143845 33 H 2.953898 2.732270 4.161703 9.445757 2.160033 34 H 4.058628 3.303134 3.920167 11.106493 2.194103 35 H 2.796801 5.288854 7.173235 9.317564 2.830948 36 H 4.063812 5.509393 6.984554 11.065736 2.767571 37 H 3.259727 6.386859 7.986840 10.144129 3.502147 38 H 3.784303 1.920953 4.054828 9.713919 1.934193 39 H 5.275005 3.556062 4.966230 11.523852 2.708455 40 H 7.583888 6.074434 5.800376 15.062705 4.730981 41 H 7.579308 5.315197 5.866283 13.989920 4.713850 42 H 6.400664 3.228130 2.152204 12.865269 4.014453 43 H 3.358708 7.332368 8.683291 7.747248 5.836506 44 H 7.092504 2.103195 2.149898 11.865616 4.960894 45 H 4.107477 8.278620 9.903411 5.634070 7.128742 46 H 2.448430 5.767247 7.925178 5.654349 4.831215 47 H 5.844944 9.673958 11.445061 3.492674 8.914861 48 H 4.844080 7.654303 9.803511 3.495211 7.231049 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823900 4.489787 17 C 3.571331 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447960 5.911971 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843038 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534498 3.629882 6.126948 5.435964 22 C 3.914558 4.584130 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182665 6.530477 24 C 4.940821 5.567724 7.048563 5.332427 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146400 26 C 6.171472 6.703835 8.343151 6.608407 4.731174 27 C 5.220689 5.820178 7.063427 5.376933 4.121370 28 C 7.362930 7.831439 9.446996 7.683564 5.978547 29 C 6.583095 7.086903 8.333327 6.649082 5.506990 30 C 7.545432 8.004252 9.448406 7.706630 6.308485 31 C 8.919913 9.326025 10.747599 9.012798 7.719117 32 H 1.094335 2.818095 2.631793 2.150944 2.107861 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126331 35 H 2.166094 4.185091 3.545833 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749743 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618947 6.467339 41 H 5.629705 5.714104 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937489 6.406013 5.621942 43 H 4.948865 5.462841 7.198156 5.796423 3.499114 44 H 6.491055 4.461079 5.036184 7.287879 6.982681 45 H 6.358795 6.879177 8.610627 6.916169 4.862344 46 H 4.567009 5.222722 6.218397 4.615537 3.712667 47 H 8.302762 8.732961 10.430681 8.659040 6.875662 48 H 7.045931 7.519706 8.582967 6.977672 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823787 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771544 4.309852 6.820048 4.534113 4.997556 22 C 6.660712 7.300262 1.373678 8.012934 8.565514 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804683 1.470268 9.270599 9.173232 25 C 4.905292 4.346989 7.245184 5.578932 5.080779 26 C 9.131357 9.162628 2.511249 10.497058 10.527950 27 C 8.120318 7.586627 2.481812 9.422043 8.958026 28 C 10.327246 10.157321 3.780532 11.685491 11.535636 29 C 9.441332 8.755241 3.761825 10.726029 10.116303 30 C 10.472349 9.980839 4.273642 11.795671 11.354933 31 C 11.817826 11.198611 5.702537 13.126730 12.563012 32 H 2.737931 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621673 5.471771 5.749704 34 H 2.893094 4.124676 4.785619 4.170443 5.119590 35 H 4.558653 3.845913 4.093758 5.577870 4.996516 36 H 3.360821 3.004089 5.346320 4.142321 3.846125 37 H 4.537179 4.632409 4.297351 5.498525 5.576799 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165868 8.927862 3.401138 1.084138 42 H 3.702274 4.801585 7.094386 4.392813 5.368616 43 H 7.579188 8.339883 2.219944 8.920462 9.591682 44 H 5.792388 4.898225 7.949040 6.362532 5.538812 45 H 9.254304 9.553975 2.745193 10.622557 10.893549 46 H 7.358403 6.627607 2.668642 8.615053 7.987271 47 H 11.258203 11.187089 4.656342 12.625290 12.564216 48 H 9.781293 8.837859 4.629392 11.011249 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073534 8.852809 0.000000 24 C 7.807998 2.539194 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932279 0.000000 26 C 8.857053 3.028821 11.109147 1.403415 9.055274 27 C 7.962242 3.776223 9.767660 1.402980 7.730344 28 C 9.890745 4.412160 12.213930 2.425587 9.874991 29 C 9.095163 4.958602 11.002272 2.426154 8.670772 30 C 10.003724 5.219999 12.171354 2.803583 9.704516 31 C 11.227651 6.625271 13.442007 4.232498 10.777999 32 H 4.949321 4.213000 4.839759 5.688345 6.038053 33 H 3.201250 3.825264 6.132859 4.645033 3.870572 34 H 2.647805 4.607899 5.110943 6.047217 4.137262 35 H 6.405305 4.866561 5.734301 4.896561 6.523021 36 H 6.152444 5.780686 4.321939 6.396365 6.579980 37 H 7.008545 4.632706 5.936067 5.357784 7.591881 38 H 3.678724 5.670397 5.129834 5.621460 3.142204 39 H 4.691801 7.284386 3.373665 7.428692 4.286339 40 H 5.045819 8.512329 2.162479 9.984707 6.327349 41 H 5.781857 9.438572 2.145062 9.846778 5.547300 42 H 1.081159 6.943680 5.168477 8.197926 3.149533 43 H 7.613169 1.080622 9.823962 2.948922 8.471217 44 H 3.135537 8.483209 6.223119 8.494807 1.081424 45 H 9.016613 2.732669 11.352776 2.165018 9.442236 46 H 7.353269 4.039889 8.862676 2.146716 7.014049 47 H 10.746610 5.072575 13.204199 3.408813 10.791498 48 H 9.416229 5.900277 11.155533 3.409577 8.763999 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520173 8.393514 33 H 5.727312 4.951745 6.827945 6.189588 7.032418 34 H 7.076059 6.504491 8.294649 7.811348 8.625102 35 H 6.233217 4.686431 7.173820 5.873112 7.024608 36 H 7.689888 6.364703 8.749187 7.605087 8.717522 37 H 6.515956 5.551615 7.614036 6.803200 7.744565 38 H 6.946675 5.273895 7.800523 6.349346 7.545199 39 H 8.816280 7.031305 9.703132 8.107499 9.392808 40 H 11.152200 10.244758 12.389575 11.576162 12.589716 41 H 11.226821 9.501259 12.161818 10.581842 11.873465 42 H 9.178199 8.513828 10.292378 9.702715 10.536486 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616568 8.142294 10.323965 8.960424 10.027102 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349512 3.256751 0.000000 34 H 9.986005 2.608695 1.779508 0.000000 35 H 8.266596 3.059483 4.256098 4.744456 0.000000 36 H 9.996925 2.498634 4.714383 4.530200 1.776284 37 H 9.054073 2.475975 4.852739 4.878191 1.774342 38 H 8.712019 4.034416 2.594931 3.459952 3.484897 39 H 10.541860 4.311105 4.529482 4.582908 3.539241 40 H 13.947522 4.494090 6.149524 4.651345 6.448841 41 H 13.018725 5.798432 6.603174 6.119731 5.557040 42 H 11.806663 4.913067 3.585197 2.548467 6.841001 43 H 6.636063 5.145941 4.666830 5.390122 5.922848 44 H 11.003042 6.969289 4.764968 5.189422 7.118213 45 H 4.581693 6.841634 5.921459 7.089530 6.700855 46 H 4.598290 5.573133 4.474317 6.004402 3.824932 47 H 2.675034 8.954897 7.711447 9.130691 8.194661 48 H 2.675932 8.049132 6.686520 8.339404 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701299 2.419882 0.000000 40 H 4.946960 6.144645 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419381 7.185851 4.509529 5.359272 4.685724 43 H 6.815903 5.592980 6.665698 8.345520 9.351615 44 H 7.263749 8.337789 3.666704 4.672418 7.145977 45 H 8.002543 6.731892 7.467780 9.319659 11.188627 46 H 5.531340 4.935342 4.372040 6.015898 9.490367 47 H 9.736094 8.529801 8.827671 10.759600 13.291313 48 H 7.849294 7.213638 6.441298 8.084049 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242433 0.000000 43 H 10.483952 7.607971 0.000000 44 H 5.816731 4.166479 9.292100 0.000000 45 H 11.664036 9.214888 2.259812 10.086286 0.000000 46 H 8.483751 7.969173 4.792889 7.401173 4.297257 47 H 13.212227 11.100639 4.707229 11.247404 2.453507 48 H 10.526897 10.113313 6.344821 8.934449 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890579495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2491 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1347 327. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000002581 -0.000001769 2 9 0.000000342 -0.000001887 -0.000000384 3 9 -0.000000244 0.000001216 0.000000256 4 8 -0.000000246 0.000001217 0.000000530 5 7 0.000000034 -0.000000777 0.000002576 6 7 0.000000091 -0.000000240 -0.000001221 7 7 -0.000000104 0.000000322 0.000003206 8 7 0.000000038 -0.000000891 0.000004522 9 7 -0.000000380 0.000001878 -0.000000516 10 6 -0.000000026 0.000000080 0.000000153 11 6 0.000000091 -0.000000325 -0.000001326 12 6 0.000000175 -0.000001072 0.000001155 13 6 -0.000000093 0.000000368 0.000000184 14 6 -0.000000109 0.000000895 -0.000002310 15 6 0.000000201 -0.000000875 -0.000001407 16 6 0.000000118 -0.000000596 -0.000000102 17 6 -0.000000291 0.000001671 0.000000508 18 6 0.000000224 -0.000001011 -0.000001396 19 6 0.000000081 -0.000000357 -0.000000060 20 6 -0.000000388 0.000001974 0.000000499 21 6 0.000000184 -0.000001510 0.000003351 22 6 0.000000482 -0.000002342 -0.000001692 23 6 -0.000000165 0.000000943 0.000000264 24 6 0.000000116 -0.000000410 -0.000001204 25 6 -0.000000202 0.000000316 0.000004380 26 6 0.000000209 -0.000001144 -0.000001473 27 6 -0.000000176 0.000000914 -0.000000746 28 6 0.000000115 -0.000000598 -0.000001166 29 6 -0.000000370 0.000001532 -0.000000676 30 6 -0.000000198 0.000000756 -0.000000815 31 6 -0.000000002 0.000001481 -0.000000786 32 1 0.000000260 -0.000001108 -0.000001661 33 1 0.000000192 -0.000001206 0.000001200 34 1 0.000000350 -0.000002022 0.000000837 35 1 -0.000000251 0.000001690 -0.000002023 36 1 -0.000000171 0.000001303 -0.000002292 37 1 -0.000000013 0.000000582 -0.000003362 38 1 -0.000000281 0.000001298 0.000001521 39 1 -0.000000467 0.000002460 0.000000671 40 1 0.000000222 -0.000001154 -0.000000275 41 1 -0.000000570 0.000002987 0.000000728 42 1 0.000000365 -0.000002428 0.000003038 43 1 0.000000627 -0.000003171 -0.000001854 44 1 -0.000000326 0.000001044 0.000005142 45 1 0.000000458 -0.000002177 -0.000001803 46 1 -0.000000248 0.000001500 -0.000000606 47 1 0.000000276 -0.000001126 -0.000001480 48 1 -0.000000445 0.000002578 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000025 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 76 DE= -1.55D-11 DEPred=-4.88D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00181 0.00271 0.00341 0.00511 Eigenvalues --- 0.00567 0.00975 0.01282 0.01497 0.01506 Eigenvalues --- 0.01800 0.01925 0.01972 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02160 0.02162 0.02177 Eigenvalues --- 0.02182 0.02191 0.02203 0.02220 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02469 Eigenvalues --- 0.02506 0.02699 0.02911 0.03885 0.04289 Eigenvalues --- 0.04868 0.04987 0.05431 0.05600 0.05686 Eigenvalues --- 0.05730 0.05875 0.06145 0.06667 0.06961 Eigenvalues --- 0.07440 0.08178 0.08529 0.09309 0.12339 Eigenvalues --- 0.14513 0.14889 0.15720 0.15971 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16030 0.16090 0.16126 0.16868 0.17438 Eigenvalues --- 0.17811 0.18808 0.20265 0.21913 0.22113 Eigenvalues --- 0.22698 0.22798 0.23395 0.23831 0.24107 Eigenvalues --- 0.24168 0.24650 0.24779 0.24948 0.25011 Eigenvalues --- 0.25170 0.25804 0.25848 0.26304 0.26934 Eigenvalues --- 0.27746 0.28433 0.29165 0.29584 0.31021 Eigenvalues --- 0.32364 0.32856 0.33482 0.34440 0.34488 Eigenvalues --- 0.34500 0.34550 0.34832 0.34946 0.35335 Eigenvalues --- 0.35401 0.35432 0.35464 0.35483 0.35545 Eigenvalues --- 0.35575 0.35661 0.35690 0.35995 0.36045 Eigenvalues --- 0.36256 0.41148 0.41812 0.42337 0.42486 Eigenvalues --- 0.42936 0.44104 0.44952 0.45605 0.46387 Eigenvalues --- 0.46619 0.46714 0.47321 0.47484 0.47576 Eigenvalues --- 0.47750 0.48846 0.49428 0.50318 0.52110 Eigenvalues --- 0.53102 0.54147 0.55954 0.56774 0.61225 Eigenvalues --- 0.64293 0.66162 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.10495033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.99701436D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30839 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.035874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718927 2.571741 2 9 0 -3.568849 -1.114897 1.743967 3 9 0 -7.012105 -1.112383 -1.424113 4 8 0 -0.871093 0.270644 -1.266923 5 7 0 -2.118271 2.042415 0.710914 6 7 0 1.546825 -1.022792 0.238433 7 7 0 -1.809880 2.736476 -0.406692 8 7 0 -3.471604 3.764258 0.718494 9 7 0 8.643727 0.965792 -1.664691 10 6 0 -1.558204 -0.216455 -0.142134 11 6 0 -0.888698 -1.568562 0.262964 12 6 0 -1.428099 0.804230 1.013363 13 6 0 -3.036804 -0.461672 -0.473979 14 6 0 -0.805889 -2.525799 -0.929208 15 6 0 0.475542 -1.388854 0.874218 16 6 0 -3.968699 -0.894952 0.470474 17 6 0 -3.518000 -0.261935 -1.770238 18 6 0 2.648912 -0.973420 1.062963 19 6 0 -5.305003 -1.120588 0.183563 20 6 0 -4.850685 -0.475106 -2.109728 21 6 0 -3.110384 2.667006 1.365021 22 6 0 2.401549 -1.319417 2.369136 23 6 0 -5.723640 -0.901302 -1.120670 24 6 0 3.943679 -0.566209 0.497768 25 6 0 -2.651690 3.757003 -0.358182 26 6 0 5.123765 -0.594093 1.256842 27 6 0 4.009841 -0.136020 -0.835991 28 6 0 6.332511 -0.201060 0.706617 29 6 0 5.213809 0.258727 -1.397615 30 6 0 6.385053 0.229424 -0.627728 31 6 0 7.630029 0.635242 -1.199694 32 1 0 -1.532171 -2.011895 1.029101 33 1 0 -0.368576 1.026920 1.163450 34 1 0 -1.846987 0.412223 1.940042 35 1 0 -0.149319 -2.116047 -1.698041 36 1 0 -1.796398 -2.689573 -1.361317 37 1 0 -0.407145 -3.491228 -0.606853 38 1 0 -1.060921 1.227243 -1.329378 39 1 0 -2.812346 0.063004 -2.526407 40 1 0 -5.990987 -1.455146 0.952515 41 1 0 -5.211067 -0.316705 -3.119872 42 1 0 -3.525341 2.297332 2.292414 43 1 0 3.084628 -1.357206 3.205628 44 1 0 -2.664921 4.518235 -1.126185 45 1 0 5.105324 -0.931516 2.287861 46 1 0 3.098926 -0.115265 -1.423542 47 1 0 7.238903 -0.227518 1.302000 48 1 0 5.253862 0.591185 -2.429531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749942 4.678969 0.000000 4 O 4.617009 4.273531 6.296785 0.000000 5 N 5.082190 3.624914 6.201670 2.933678 0.000000 6 N 2.562475 5.333407 8.719368 3.128163 4.801214 7 N 5.938595 4.748935 6.550726 2.775184 1.351247 8 N 7.163029 4.986703 6.395901 4.786426 2.190048 9 N 9.353606 12.848939 15.794993 9.548469 11.073537 10 C 3.865663 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678638 2.966419 6.387161 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419783 2.918583 14 C 3.914557 4.095174 6.384340 2.817516 5.028015 15 C 1.750722 4.145916 7.837323 3.025202 4.304433 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259273 3.616596 3.612733 2.746467 3.664067 18 C 2.538468 6.256543 9.976979 4.400739 5.652011 19 C 6.534991 2.334336 2.344971 4.868162 4.520836 20 C 7.403644 4.111375 2.355404 4.135651 4.664764 21 C 5.965186 3.828391 6.106266 4.205247 1.342482 22 C 1.712682 6.006523 10.151280 5.143872 5.872001 23 C 7.496052 3.590946 1.340439 4.994202 5.001885 24 C 3.979873 7.634929 11.136478 5.195815 6.602847 25 C 7.080356 5.384758 6.622715 4.018835 2.089812 26 C 4.705029 8.721816 12.439272 6.561668 7.726338 27 C 4.975407 8.065415 11.080725 4.916767 6.685226 28 C 6.079800 9.997406 13.544346 7.483936 8.743507 29 C 6.293332 9.428227 12.302587 6.086318 7.834975 30 C 6.767834 10.320480 13.487718 7.284362 8.796898 31 C 8.192771 11.710807 14.747768 8.509203 10.032942 32 H 2.768926 2.337455 6.071002 3.304351 4.108794 33 H 3.281887 3.894372 7.443694 2.594454 2.073030 34 H 3.417208 2.309838 6.349836 3.355151 2.059582 35 H 4.381187 4.954080 6.941198 2.530438 5.193520 36 H 4.784091 3.906914 5.449319 3.102899 5.175854 37 H 3.818375 4.601051 7.067695 3.847417 5.940174 38 H 5.212734 4.606601 6.395265 0.977250 2.438296 39 H 6.468841 4.493978 4.498285 2.323333 3.857468 40 H 6.936277 2.570781 2.609316 5.841025 5.223910 41 H 8.359242 5.195278 2.598546 4.755393 5.459465 42 H 5.871452 3.456298 6.131579 4.880715 2.132128 43 H 2.447493 6.816445 11.110286 6.188808 6.697102 44 H 8.014249 6.386473 7.119736 4.612988 3.131045 45 H 4.436515 8.693143 12.674525 7.056859 7.969401 46 H 4.904956 7.449268 10.160078 3.991805 6.035779 47 H 6.779534 10.853123 14.536365 8.521712 9.646693 48 H 7.116724 9.908028 12.424450 6.242554 8.143513 6 7 8 9 10 6 N 0.000000 7 N 5.080920 0.000000 8 N 6.952045 2.254707 0.000000 9 N 7.611989 10.676881 12.660657 0.000000 10 C 3.230513 2.975422 4.499762 10.382451 0.000000 11 C 2.496044 4.453130 5.942885 10.050171 1.562221 12 C 3.576128 2.428145 3.608965 10.423040 1.547222 13 C 4.672477 3.426079 4.412429 11.827521 1.535093 14 C 3.026165 5.382616 7.027502 10.100861 2.553142 15 C 1.298411 4.886946 6.492979 8.871847 2.558049 16 C 5.521882 4.314764 4.692212 12.926507 2.578009 17 C 5.501465 3.710445 4.733516 12.223995 2.548253 18 C 1.377274 5.983648 7.747578 6.865745 4.441292 19 C 6.852746 5.238438 5.244924 14.224490 3.868080 20 C 6.836809 4.739313 5.279481 13.578417 3.844315 21 C 6.047594 2.198887 1.323797 12.256933 3.604875 22 C 2.314830 6.472374 7.941177 7.775522 4.816913 23 C 7.397403 5.390798 5.497422 14.498387 4.333290 24 C 2.453697 6.695462 8.589999 5.395713 5.550001 25 C 6.389829 1.323809 1.353345 11.708299 4.126834 26 C 3.743720 7.869909 9.652223 4.833087 6.837284 27 C 2.829699 6.504205 8.579079 4.834629 5.611687 28 C 4.878241 8.727377 10.575659 3.510892 7.936246 29 C 4.214940 7.513547 9.602243 3.512208 6.903781 30 C 5.072153 8.572695 10.557511 2.592131 7.970567 31 C 6.467044 9.703398 11.692581 1.163215 9.288027 32 H 3.329218 4.968466 6.100969 10.939472 2.143845 33 H 2.953935 2.732268 4.161705 9.445831 2.160034 34 H 4.058657 3.303134 3.920166 11.106557 2.194103 35 H 2.796792 5.288859 7.173229 9.317537 2.830946 36 H 4.063804 5.509401 6.984545 11.065711 2.767572 37 H 3.259706 6.386863 7.986835 10.144079 3.502147 38 H 3.784314 1.920956 4.054826 9.713959 1.934193 39 H 5.275004 3.556063 4.966215 11.523853 2.708455 40 H 7.583894 6.074438 5.800365 15.062722 4.730981 41 H 7.579305 5.315198 5.866264 13.989913 4.713850 42 H 6.400697 3.228130 2.152204 12.865376 4.014446 43 H 3.358707 7.332346 8.683283 7.747252 5.836498 44 H 7.092529 2.103195 2.149898 11.865722 4.960894 45 H 4.107482 8.278577 9.903378 5.634070 7.128730 46 H 2.448425 5.767390 7.925331 5.654349 4.831263 47 H 5.844946 9.673953 11.445074 3.492675 8.914860 48 H 4.844077 7.654450 9.803683 3.495211 7.231093 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530341 0.000000 14 C 1.531154 3.905101 3.073245 0.000000 15 C 1.505682 2.907375 3.874775 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823891 4.489791 17 C 3.571332 3.640443 1.397044 3.631523 4.920516 18 C 3.675442 4.447979 5.911974 4.279518 2.220754 19 C 4.439678 4.407253 2.451788 4.843027 5.827837 20 C 4.745804 4.806714 2.442544 4.686080 6.173133 21 C 4.908203 2.534498 3.629870 6.126941 5.435969 22 C 3.914558 4.584125 6.196347 4.756268 2.439078 23 C 5.073100 5.090639 2.798316 5.182656 6.530478 24 C 4.940820 5.567758 7.048571 5.332414 3.584192 25 C 5.644077 3.478100 4.237799 6.573177 6.146400 26 C 6.171474 6.703843 8.343151 6.608411 4.731175 27 C 5.220685 5.820255 7.063448 5.376894 4.121368 28 C 7.362931 7.831460 9.446999 7.683560 5.978548 29 C 6.583092 7.086983 8.333348 6.649042 5.506989 30 C 7.545431 8.004306 9.448420 7.706607 6.308485 31 C 8.919912 9.326085 10.747614 9.012772 7.719117 32 H 1.094335 2.818091 2.631798 2.150944 2.107862 33 H 2.796056 1.093026 3.466485 4.146356 2.575297 34 H 2.766662 1.089895 2.829639 4.236561 3.126339 35 H 2.166094 4.185094 3.545823 1.090911 2.745138 36 H 2.172297 4.240449 2.699911 1.093000 3.442557 37 H 2.164513 4.703020 4.013847 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782923 3.749736 39 H 3.760720 3.872406 2.130288 3.644011 4.947965 40 H 5.149923 5.091997 3.427693 5.618935 6.467343 41 H 5.629706 5.714103 3.427708 5.393023 7.031343 42 H 5.100558 2.874674 3.937474 6.406002 5.621949 43 H 4.948865 5.462832 7.198154 5.796430 3.499114 44 H 6.491055 4.461079 5.036183 7.287882 6.982680 45 H 6.358800 6.879155 8.610619 6.916192 4.862348 46 H 4.567003 5.222827 6.218428 4.615476 3.712664 47 H 8.302764 8.732968 10.430680 8.659045 6.875663 48 H 7.045926 7.519807 8.582996 6.977617 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644545 6.823785 0.000000 19 C 1.385258 2.783524 8.003735 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771533 4.309837 6.820075 4.534100 4.997539 22 C 6.660717 7.300257 1.373678 8.012940 8.565512 23 C 2.368881 2.386540 8.652923 1.387216 1.386336 24 C 7.919251 7.804683 1.470268 9.270608 9.173231 25 C 4.905290 4.346982 7.245200 5.578930 5.080772 26 C 9.131363 9.162622 2.511250 10.497063 10.527944 27 C 8.120340 7.586637 2.481812 9.422058 8.958030 28 C 10.327254 10.157317 3.780533 11.685498 11.535631 29 C 9.441355 8.755252 3.761825 10.726046 10.116307 30 C 10.472366 9.980842 4.273642 11.795683 11.354933 31 C 11.817844 11.198616 5.702538 13.126744 12.563012 32 H 2.737936 3.852555 4.308252 3.967824 4.819389 33 H 4.139407 4.492944 3.621697 5.471772 5.749703 34 H 2.893095 4.124676 4.785643 4.170444 5.119590 35 H 4.558640 3.845902 4.093756 5.577855 4.996501 36 H 3.360806 3.004090 5.346316 4.142304 3.846122 37 H 4.537174 4.632409 4.297340 5.498518 5.576797 38 H 4.024718 2.906758 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616879 3.867580 2.148956 40 H 2.153098 3.866886 8.654023 1.083416 3.411466 41 H 3.842972 2.165868 8.927858 3.401138 1.084138 42 H 3.702257 4.801567 7.094418 4.392793 5.368595 43 H 7.579193 8.339877 2.219944 8.920470 9.591679 44 H 5.792388 4.898222 7.949054 6.362532 5.538807 45 H 9.254303 9.553964 2.745195 10.622558 10.893541 46 H 7.358432 6.627625 2.668642 8.615073 7.987280 47 H 11.258208 11.187081 4.656342 12.625295 12.564208 48 H 9.781322 8.837875 4.629392 11.011270 10.165683 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073518 8.852811 0.000000 24 C 7.808048 2.539194 9.807582 0.000000 25 C 2.089958 7.664432 5.631880 7.932320 0.000000 26 C 8.857069 3.028821 11.109146 1.403416 9.055277 27 C 7.962349 3.776225 9.767668 1.402980 7.730454 28 C 9.890782 4.412160 12.213931 2.425587 9.875015 29 C 9.095282 4.958605 11.002280 2.426154 8.670896 30 C 10.003808 5.220001 12.171358 2.803584 9.704596 31 C 11.227747 6.625274 13.442012 4.232498 10.778092 32 H 4.949314 4.213000 4.839767 5.688344 6.038051 33 H 3.201254 3.825254 6.132859 4.645076 3.870572 34 H 2.647804 4.607901 5.110944 6.047255 4.137262 35 H 6.405299 4.866568 5.734285 4.896550 6.523021 36 H 6.152432 5.780690 4.321927 6.396355 6.579981 37 H 7.008540 4.632714 5.936062 5.357760 7.591881 38 H 3.678723 5.670378 5.129835 5.621473 3.142205 39 H 4.691787 7.284376 3.373665 7.428688 4.286332 40 H 5.045807 8.512338 2.162479 9.984718 6.327348 41 H 5.781839 9.438568 2.145062 9.846773 5.547291 42 H 1.081159 6.943687 5.168455 8.197980 3.149533 43 H 7.613165 1.080621 9.823965 2.948924 8.471199 44 H 3.135537 8.483193 6.223116 8.494844 1.081424 45 H 9.016588 2.732668 11.352773 2.165018 9.442193 46 H 7.353410 4.039892 8.862688 2.146716 7.014202 47 H 10.746626 5.072575 13.204197 3.408813 10.791498 48 H 9.416382 5.900279 11.155544 3.409578 8.764167 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809076 6.140958 8.076902 7.520168 8.393511 33 H 5.727322 4.951840 6.827972 6.189685 7.032483 34 H 7.076073 6.504564 8.294675 7.811424 8.625157 35 H 6.233225 4.686389 7.173819 5.873070 7.024587 36 H 7.689893 6.364669 8.749184 7.605051 8.717502 37 H 6.515959 5.551548 7.614025 6.803131 7.744523 38 H 6.946664 5.273950 7.800524 6.349404 7.545230 39 H 8.816269 7.031312 9.703123 8.107506 9.392807 40 H 11.152208 10.244775 12.389585 11.576180 12.589731 41 H 11.226812 9.501257 12.161809 10.581840 11.873459 42 H 9.178223 8.513934 10.292423 9.702833 10.536573 43 H 2.922018 4.322267 4.257989 5.323015 5.301398 44 H 9.616566 8.142404 10.323986 8.960551 10.027182 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349583 3.256747 0.000000 34 H 9.986066 2.608691 1.779508 0.000000 35 H 8.266571 3.059483 4.256107 4.744458 0.000000 36 H 9.996902 2.498633 4.714387 4.530195 1.776284 37 H 9.054026 2.475976 4.852743 4.878190 1.774341 38 H 8.712055 4.034416 2.594930 3.459952 3.484900 39 H 10.541860 4.311113 4.529480 4.582907 3.539233 40 H 13.947538 4.494094 6.149525 4.651346 6.448824 41 H 13.018718 5.798441 6.603173 6.119730 5.557025 42 H 11.806763 4.913056 3.585202 2.548466 6.840993 43 H 6.636067 5.145942 4.666815 5.390121 5.922856 44 H 11.003137 6.969288 4.764967 5.189422 7.118215 45 H 4.581693 6.841640 5.921432 7.089516 6.700881 46 H 4.598290 5.573125 4.474447 6.004497 3.824862 47 H 2.675035 8.954899 7.711455 9.130704 8.194670 48 H 2.675932 8.049124 6.686642 8.339499 6.087573 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985398 4.818032 0.000000 39 H 3.156939 4.701302 2.419880 0.000000 40 H 4.946939 6.144636 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776332 2.500048 4.299845 42 H 6.419363 7.185841 4.509526 5.359255 4.685705 43 H 6.815908 5.592990 6.665676 8.345509 9.351626 44 H 7.263754 8.337791 3.666706 4.672413 7.145978 45 H 8.002565 6.731925 7.467747 9.319643 11.188631 46 H 5.531286 4.935244 4.372130 6.015914 9.490387 47 H 9.736100 8.529805 8.827659 10.759587 13.291321 48 H 7.849243 7.213546 6.441381 8.084062 11.919410 41 42 43 44 45 41 H 0.000000 42 H 6.242411 0.000000 43 H 10.483947 7.607976 0.000000 44 H 5.816726 4.166479 9.292078 0.000000 45 H 11.664026 9.214872 2.259806 10.086238 0.000000 46 H 8.483754 7.969307 4.792894 7.401329 4.297257 47 H 13.212216 11.100664 4.707228 11.247399 2.453506 48 H 10.526897 10.113461 6.344826 8.934626 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740149 0.0625196 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3882328512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 722. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000510 -0.000002617 -0.000001974 2 9 0.000000386 -0.000001850 -0.000000430 3 9 -0.000000182 0.000001225 0.000000315 4 8 -0.000000301 0.000001264 0.000000514 5 7 0.000000182 -0.000000863 0.000002436 6 7 0.000000280 -0.000000186 -0.000001312 7 7 -0.000000187 0.000000372 0.000003137 8 7 0.000000065 -0.000000674 0.000004416 9 7 -0.000000288 0.000001929 -0.000000553 10 6 0.000000063 0.000000027 0.000000144 11 6 0.000000060 -0.000000240 -0.000001333 12 6 0.000000106 -0.000001000 0.000001181 13 6 -0.000000007 0.000000406 0.000000057 14 6 -0.000000062 0.000000842 -0.000002312 15 6 0.000000074 -0.000000991 -0.000001102 16 6 -0.000000020 -0.000000709 0.000000117 17 6 -0.000000316 0.000001672 0.000000463 18 6 0.000000043 -0.000001014 -0.000001430 19 6 0.000000197 -0.000000339 0.000000058 20 6 -0.000000434 0.000001946 0.000000550 21 6 0.000000159 -0.000001476 0.000003457 22 6 0.000000587 -0.000002328 -0.000001665 23 6 -0.000000238 0.000000995 0.000000007 24 6 0.000000163 -0.000000423 -0.000001220 25 6 -0.000000209 0.000000167 0.000004457 26 6 0.000000236 -0.000001177 -0.000001455 27 6 -0.000000120 0.000000954 -0.000000776 28 6 0.000000210 -0.000000564 -0.000001286 29 6 -0.000000252 0.000001563 -0.000000633 30 6 -0.000000182 0.000000789 -0.000000885 31 6 -0.000000318 0.000001374 -0.000000630 32 1 0.000000231 -0.000001085 -0.000001670 33 1 0.000000166 -0.000001190 0.000001187 34 1 0.000000347 -0.000002074 0.000000881 35 1 -0.000000255 0.000001700 -0.000002017 36 1 -0.000000193 0.000001303 -0.000002313 37 1 -0.000000023 0.000000588 -0.000003346 38 1 -0.000000234 0.000001296 0.000001534 39 1 -0.000000476 0.000002431 0.000000684 40 1 0.000000163 -0.000001149 -0.000000300 41 1 -0.000000551 0.000002979 0.000000750 42 1 0.000000338 -0.000002478 0.000003129 43 1 0.000000631 -0.000003178 -0.000001840 44 1 -0.000000315 0.000001010 0.000005136 45 1 0.000000437 -0.000002204 -0.000001790 46 1 -0.000000254 0.000001519 -0.000000585 47 1 0.000000240 -0.000001137 -0.000001499 48 1 -0.000000456 0.000002595 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000047 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 4.96D-11 DEPred=-1.04D-11 R=-4.79D+00 Trust test=-4.79D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00233 0.00260 0.00343 0.00488 Eigenvalues --- 0.00560 0.00975 0.01271 0.01495 0.01508 Eigenvalues --- 0.01802 0.01924 0.01969 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02159 0.02163 0.02177 Eigenvalues --- 0.02183 0.02190 0.02202 0.02219 0.02231 Eigenvalues --- 0.02241 0.02260 0.02268 0.02295 0.02469 Eigenvalues --- 0.02506 0.02704 0.02909 0.03880 0.04300 Eigenvalues --- 0.04826 0.04979 0.05426 0.05596 0.05686 Eigenvalues --- 0.05725 0.05894 0.06135 0.06660 0.06975 Eigenvalues --- 0.07431 0.08157 0.08522 0.09314 0.12190 Eigenvalues --- 0.14186 0.14766 0.15769 0.15971 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16038 0.16090 0.16121 0.16892 0.17420 Eigenvalues --- 0.17778 0.18810 0.20217 0.21876 0.22116 Eigenvalues --- 0.22670 0.22712 0.23420 0.23732 0.24132 Eigenvalues --- 0.24176 0.24656 0.24795 0.24953 0.25015 Eigenvalues --- 0.25184 0.25801 0.25855 0.26239 0.26913 Eigenvalues --- 0.27776 0.28415 0.29186 0.29588 0.30910 Eigenvalues --- 0.32276 0.32835 0.33759 0.34441 0.34494 Eigenvalues --- 0.34508 0.34550 0.34834 0.34969 0.35339 Eigenvalues --- 0.35399 0.35432 0.35457 0.35482 0.35539 Eigenvalues --- 0.35575 0.35653 0.35687 0.36007 0.36067 Eigenvalues --- 0.36312 0.41108 0.41774 0.42241 0.42392 Eigenvalues --- 0.42929 0.43903 0.44959 0.45597 0.46390 Eigenvalues --- 0.46658 0.46857 0.47318 0.47490 0.47583 Eigenvalues --- 0.47745 0.48847 0.49392 0.50345 0.52024 Eigenvalues --- 0.53089 0.54098 0.55882 0.56764 0.61407 Eigenvalues --- 0.64409 0.66400 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.48101810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24821 0.75179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 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0.00554 D25 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D26 0.00726 0.00000 -0.00000 0.00000 -0.00000 0.00726 D27 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13840 -0.00000 -0.00000 0.00000 -0.00000 3.13839 D30 -0.91719 0.00000 0.00001 -0.00000 0.00000 -0.91719 D31 1.25162 0.00000 0.00001 -0.00000 0.00000 1.25162 D32 -2.98317 0.00000 0.00001 -0.00000 0.00000 -2.98317 D33 -2.98741 0.00000 0.00001 -0.00000 0.00000 -2.98741 D34 -0.81860 0.00000 0.00001 -0.00000 0.00000 -0.81860 D35 1.22980 0.00000 0.00001 -0.00000 0.00000 1.22980 D36 1.17901 0.00000 0.00001 -0.00000 0.00000 1.17901 D37 -2.93537 0.00000 0.00001 -0.00000 0.00000 -2.93537 D38 -0.88697 0.00000 0.00001 -0.00000 0.00000 -0.88697 D39 1.15990 -0.00000 -0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 -0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 -0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 -0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 0.00000 -0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 0.00000 -0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 -0.00000 -0.00000 -0.00000 -0.00000 -0.96682 D46 -3.05141 0.00000 -0.00000 0.00000 -0.00000 -3.05141 D47 1.13180 0.00000 -0.00000 -0.00000 -0.00000 1.13180 D48 -3.09521 0.00000 0.00000 -0.00000 0.00000 -3.09521 D49 0.05236 0.00000 0.00000 -0.00000 0.00000 0.05236 D50 1.12805 0.00000 0.00000 -0.00000 0.00000 1.12805 D51 -2.00756 0.00000 0.00000 -0.00000 0.00000 -2.00756 D52 -0.98449 -0.00000 0.00000 -0.00000 0.00000 -0.98448 D53 2.16309 -0.00000 0.00000 -0.00000 0.00000 2.16309 D54 1.12693 0.00000 0.00000 -0.00000 0.00000 1.12693 D55 -0.97573 0.00000 0.00000 -0.00000 0.00000 -0.97573 D56 -3.06462 0.00000 0.00000 -0.00000 0.00000 -3.06462 D57 -1.07110 -0.00000 0.00000 -0.00000 0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 -0.00000 0.00000 3.10942 D59 1.02053 -0.00000 0.00000 -0.00000 0.00000 1.02053 D60 -3.11792 0.00000 0.00000 -0.00000 0.00000 -3.11792 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0.00000 -0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 -0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D86 -3.13624 0.00000 0.00000 0.00000 0.00001 -3.13623 D87 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D88 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D89 -3.05432 0.00000 0.00003 0.00000 0.00004 -3.05428 D90 0.08785 0.00000 0.00004 0.00000 0.00004 0.08789 D91 0.09123 0.00000 0.00004 0.00000 0.00004 0.09128 D92 -3.04978 0.00000 0.00004 0.00000 0.00004 -3.04974 D93 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D95 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14088 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13769 0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.522635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718951 2.571740 2 9 0 -3.568845 -1.114880 1.743976 3 9 0 -7.012113 -1.112377 -1.424091 4 8 0 -0.871094 0.270622 -1.266936 5 7 0 -2.118254 2.042417 0.710892 6 7 0 1.546820 -1.022797 0.238436 7 7 0 -1.809865 2.736465 -0.406722 8 7 0 -3.471573 3.764271 0.718465 9 7 0 8.643712 0.965843 -1.664672 10 6 0 -1.558203 -0.216464 -0.142139 11 6 0 -0.888702 -1.568571 0.262967 12 6 0 -1.428088 0.804230 1.013348 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805897 -2.525816 -0.929198 15 6 0 0.475539 -1.388865 0.874221 16 6 0 -3.968699 -0.894944 0.470484 17 6 0 -3.518005 -0.261949 -1.770236 18 6 0 2.648909 -0.973430 1.062965 19 6 0 -5.305005 -1.120576 0.183579 20 6 0 -4.850692 -0.475117 -2.109720 21 6 0 -3.110358 2.667021 1.365000 22 6 0 2.401549 -1.319438 2.369136 23 6 0 -5.723645 -0.901300 -1.120655 24 6 0 3.943673 -0.566210 0.497771 25 6 0 -2.651666 3.756999 -0.358216 26 6 0 5.123768 -0.594143 1.256830 27 6 0 4.009824 -0.135960 -0.835968 28 6 0 6.332512 -0.201097 0.706609 29 6 0 5.213790 0.258800 -1.397588 30 6 0 6.385042 0.229449 -0.627717 31 6 0 7.630016 0.635281 -1.199679 32 1 0 -1.532177 -2.011896 1.029108 33 1 0 -0.368563 1.026915 1.163430 34 1 0 -1.846975 0.412232 1.940032 35 1 0 -0.149323 -2.116073 -1.698033 36 1 0 -1.796406 -2.689588 -1.361307 37 1 0 -0.407158 -3.491245 -0.606836 38 1 0 -1.060917 1.227222 -1.329397 39 1 0 -2.812352 0.062979 -2.526411 40 1 0 -5.990989 -1.455124 0.952536 41 1 0 -5.211076 -0.316723 -3.119864 42 1 0 -3.525312 2.297359 2.292398 43 1 0 3.084629 -1.357229 3.205626 44 1 0 -2.664896 4.518224 -1.126226 45 1 0 5.105336 -0.931618 2.287832 46 1 0 3.098902 -0.115169 -1.423508 47 1 0 7.238911 -0.227594 1.301979 48 1 0 5.253834 0.591306 -2.429489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617019 4.273531 6.296785 0.000000 5 N 5.082208 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333401 8.719367 3.128160 4.801200 7 N 5.938613 4.748934 6.550726 2.775182 1.351247 8 N 7.163047 4.986707 6.395909 4.786427 2.190048 9 N 9.353605 12.848924 15.794991 9.548459 11.073492 10 C 3.865671 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678654 2.966419 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918584 14 C 3.914549 4.095178 6.384344 2.817514 5.028015 15 C 1.750722 4.145912 7.837322 3.025206 4.304432 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256537 9.976978 4.400741 5.652002 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664766 21 C 5.965202 3.828395 6.106273 4.205248 1.342482 22 C 1.712683 6.006519 10.151279 5.143880 5.872006 23 C 7.496052 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634920 11.136476 5.195812 6.602827 25 C 7.080374 5.384760 6.622719 4.018834 2.089812 26 C 4.705028 8.721812 12.439273 6.561676 7.726344 27 C 4.975406 8.065397 11.080721 4.916747 6.685166 28 C 6.079800 9.997400 13.544347 7.483939 8.743502 29 C 6.293331 9.428208 12.302582 6.086298 7.834912 30 C 6.767833 10.320466 13.487716 7.284354 8.796862 31 C 8.192770 11.710793 14.747766 8.509193 10.032900 32 H 2.768925 2.337454 6.070998 3.304351 4.108795 33 H 3.281907 3.894371 7.443695 2.594455 2.073030 34 H 3.417222 2.309837 6.349835 3.355151 2.059582 35 H 4.381179 4.954084 6.941206 2.530437 5.193520 36 H 4.784085 3.906921 5.449324 3.102895 5.175854 37 H 3.818361 4.601053 7.067697 3.847416 5.940174 38 H 5.212748 4.606601 6.395266 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323332 3.857470 40 H 6.936276 2.570782 2.609316 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459467 42 H 5.871466 3.456305 6.131588 4.880716 2.132128 43 H 2.447494 6.816442 11.110285 6.188817 6.697110 44 H 8.014267 6.386474 7.119739 4.612986 3.131045 45 H 4.436514 8.693146 12.674527 7.056874 7.969434 46 H 4.904955 7.449244 10.160071 3.991769 6.035690 47 H 6.779534 10.853121 14.536368 8.521721 9.646703 48 H 7.116723 9.908004 12.424444 6.242524 8.143427 6 7 8 9 10 6 N 0.000000 7 N 5.080906 0.000000 8 N 6.952029 2.254707 0.000000 9 N 7.611989 10.676835 12.660595 0.000000 10 C 3.230507 2.975421 4.499764 10.382438 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576114 2.428145 3.608965 10.423007 1.547222 13 C 4.672473 3.426079 4.412434 11.827512 1.535093 14 C 3.026171 5.382614 7.027504 10.100877 2.553142 15 C 1.298411 4.886945 6.492978 8.871847 2.558049 16 C 5.521878 4.314764 4.692218 12.926497 2.578010 17 C 5.501464 3.710445 4.733522 12.223991 2.548253 18 C 1.377274 5.983641 7.747567 6.865744 4.441290 19 C 6.852743 5.238438 5.244931 14.224482 3.868080 20 C 6.836809 4.739313 5.279489 13.578416 3.844316 21 C 6.047579 2.198887 1.323798 12.256879 3.604877 22 C 2.314830 6.472383 7.941182 7.775520 4.816916 23 C 7.397402 5.390798 5.497430 14.498383 4.333290 24 C 2.453697 6.695444 8.589974 5.395712 5.549995 25 C 6.389814 1.323809 1.353345 11.708242 4.126834 26 C 3.743719 7.869919 9.652228 4.833087 6.837287 27 C 2.829702 6.504141 8.579007 4.834629 5.611666 28 C 4.878240 8.727376 10.575650 3.510892 7.936246 29 C 4.214942 7.513479 9.602163 3.512208 6.903761 30 C 5.072153 8.572658 10.557464 2.592131 7.970556 31 C 6.467045 9.703355 11.692525 1.163215 9.288015 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953917 2.732268 4.161704 9.445793 2.160034 34 H 4.058643 3.303134 3.920167 11.106525 2.194103 35 H 2.796796 5.288857 7.173232 9.317552 2.830947 36 H 4.063808 5.509398 6.984549 11.065725 2.767572 37 H 3.259717 6.386862 7.986837 10.144107 3.502147 38 H 3.784307 1.920954 4.054826 9.713936 1.934194 39 H 5.275004 3.556063 4.966220 11.523851 2.708455 40 H 7.583891 6.074438 5.800372 15.062713 4.730981 41 H 7.579306 5.315198 5.866272 13.989915 4.713850 42 H 6.400681 3.228130 2.152204 12.865321 4.014449 43 H 3.358708 7.332357 8.683289 7.747249 5.836503 44 H 7.092515 2.103195 2.149898 11.865662 4.960894 45 H 4.107478 8.278615 9.903417 5.634070 7.128742 46 H 2.448429 5.767292 7.925228 5.654349 4.831231 47 H 5.844944 9.673968 11.445084 3.492675 8.914865 48 H 4.844079 7.654354 9.803573 3.495211 7.231065 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823895 4.489790 17 C 3.571332 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447970 5.911973 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843031 5.827835 20 C 4.745804 4.806714 2.442544 4.686083 6.173133 21 C 4.908204 2.534498 3.629876 6.126944 5.435967 22 C 3.914558 4.584130 6.196349 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182660 6.530477 24 C 4.940820 5.567742 7.048567 5.332421 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703846 8.343153 6.608404 4.731174 27 C 5.220688 5.820208 7.063434 5.376920 4.121369 28 C 7.362930 7.831455 9.446999 7.683558 5.978547 29 C 6.583094 7.086936 8.333334 6.649068 5.506990 30 C 7.545432 8.004279 9.448412 7.706619 6.308485 31 C 8.919913 9.326054 10.747605 9.012786 7.719117 32 H 1.094335 2.818092 2.631796 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766662 1.089895 2.829638 4.236562 3.126336 35 H 2.166094 4.185092 3.545827 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736468 3.782921 3.749739 39 H 3.760720 3.872406 2.130288 3.644011 4.947966 40 H 5.149923 5.091997 3.427693 5.618940 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937480 6.406007 5.621947 43 H 4.948865 5.462838 7.198156 5.796426 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358795 6.879180 8.610627 6.916171 4.862345 46 H 4.567007 5.222758 6.218406 4.615519 3.712666 47 H 8.302762 8.732975 10.430683 8.659036 6.875662 48 H 7.045930 7.519744 8.582976 6.977654 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644541 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771539 4.309843 6.820063 4.534107 4.997547 22 C 6.660715 7.300260 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804682 1.470268 9.270604 9.173231 25 C 4.905292 4.346986 7.245192 5.578933 5.080776 26 C 9.131362 9.162626 2.511249 10.497062 10.527948 27 C 8.120326 7.586628 2.481812 9.422048 8.958025 28 C 10.327252 10.157320 3.780532 11.685496 11.535634 29 C 9.441341 8.755243 3.761825 10.726035 10.116302 30 C 10.472357 9.980840 4.273642 11.795676 11.354932 31 C 11.817834 11.198612 5.702538 13.126736 12.563010 32 H 2.737934 3.852551 4.308252 3.967821 4.819385 33 H 4.139407 4.492944 3.621686 5.471772 5.749703 34 H 2.893094 4.124676 4.785633 4.170444 5.119589 35 H 4.558646 3.845907 4.093757 5.577862 4.996508 36 H 3.360812 3.004090 5.346318 4.142311 3.846123 37 H 4.537176 4.632409 4.297345 5.498521 5.576798 38 H 4.024718 2.906759 4.932451 5.080703 4.227205 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153098 3.866886 8.654019 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702265 4.801574 7.094404 4.392802 5.368603 43 H 7.579192 8.339881 2.219944 8.920467 9.591681 44 H 5.792389 4.898224 7.949046 6.362534 5.538810 45 H 9.254308 9.553972 2.745193 10.622561 10.893547 46 H 7.358412 6.627610 2.668642 8.615058 7.987271 47 H 11.258209 11.187087 4.656342 12.625295 12.564214 48 H 9.781303 8.837862 4.629392 11.011255 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073526 8.852811 0.000000 24 C 7.808023 2.539194 9.807580 0.000000 25 C 2.089958 7.664440 5.631883 7.932298 0.000000 26 C 8.857073 3.028821 11.109148 1.403415 9.055286 27 C 7.962283 3.776223 9.767661 1.402980 7.730383 28 C 9.890773 4.412160 12.213931 2.425587 9.875011 29 C 9.095211 4.958603 11.002273 2.426154 8.670818 30 C 10.003764 5.219999 12.171355 2.803583 9.704552 31 C 11.227697 6.625272 13.442008 4.232498 10.778041 32 H 4.949317 4.213000 4.839763 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645055 3.870572 34 H 2.647805 4.607903 5.110943 6.047237 4.137262 35 H 6.405302 4.866563 5.734292 4.896555 6.523021 36 H 6.152437 5.780687 4.321932 6.396360 6.579981 37 H 7.008542 4.632709 5.936064 5.357772 7.591881 38 H 3.678723 5.670387 5.129835 5.621465 3.142204 39 H 4.691792 7.284381 3.373665 7.428689 4.286335 40 H 5.045814 8.512335 2.162479 9.984712 6.327351 41 H 5.781846 9.438570 2.145062 9.846774 5.547296 42 H 1.081159 6.943687 5.168464 8.197955 3.149533 43 H 7.613170 1.080622 9.823964 2.948923 8.471209 44 H 3.135537 8.483202 6.223119 8.494824 1.081424 45 H 9.016621 2.732669 11.352777 2.165018 9.442234 46 H 7.353316 4.039890 8.862678 2.146716 7.014097 47 H 10.746634 5.072575 13.204200 3.408813 10.791513 48 H 9.416286 5.900277 11.155535 3.409578 8.764058 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140962 8.076901 7.520172 8.393513 33 H 5.727326 4.951782 6.827966 6.189627 7.032450 34 H 7.076074 6.504521 8.294668 7.811380 8.625129 35 H 6.233216 4.686417 7.173816 5.873097 7.024598 36 H 7.689886 6.364692 8.749182 7.605074 8.717513 37 H 6.515950 5.551591 7.614025 6.803174 7.744546 38 H 6.946674 5.273912 7.800527 6.349365 7.545211 39 H 8.816276 7.031305 9.703128 8.107499 9.392806 40 H 11.152206 10.244764 12.389582 11.576169 12.589723 41 H 11.226817 9.501255 12.161813 10.581838 11.873460 42 H 9.178223 8.513871 10.292410 9.702764 10.536529 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616577 8.142332 10.323983 8.960470 10.027137 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349547 3.256748 0.000000 34 H 9.986035 2.608693 1.779508 0.000000 35 H 8.266585 3.059483 4.256103 4.744457 0.000000 36 H 9.996915 2.498633 4.714385 4.530197 1.776284 37 H 9.054051 2.475975 4.852742 4.878191 1.774342 38 H 8.712034 4.034416 2.594930 3.459951 3.484899 39 H 10.541859 4.311109 4.529481 4.582907 3.539237 40 H 13.947530 4.494092 6.149525 4.651345 6.448832 41 H 13.018720 5.798437 6.603174 6.119730 5.557032 42 H 11.806712 4.913061 3.585200 2.548466 6.840996 43 H 6.636064 5.145942 4.666824 5.390124 5.922851 44 H 11.003084 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921462 7.089537 6.700858 46 H 4.598290 5.573131 4.474362 6.004436 3.824911 47 H 2.675034 8.954897 7.711463 9.130708 8.194659 48 H 2.675932 8.049130 6.686567 8.339441 6.087613 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985394 4.818031 0.000000 39 H 3.156935 4.701301 2.419881 0.000000 40 H 4.946948 6.144639 6.058697 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419371 7.185846 4.509527 5.359261 4.685714 43 H 6.815905 5.592984 6.665686 8.345515 9.351622 44 H 7.263752 8.337790 3.666704 4.672415 7.145980 45 H 8.002545 6.731894 7.467772 9.319653 11.188632 46 H 5.531324 4.935312 4.372066 6.015900 9.490373 47 H 9.736091 8.529793 8.827671 10.759595 13.291320 48 H 7.849278 7.213606 6.441325 8.084050 11.919396 41 42 43 44 45 41 H 0.000000 42 H 6.242420 0.000000 43 H 10.483950 7.607977 0.000000 44 H 5.816729 4.166479 9.292089 0.000000 45 H 11.664032 9.214901 2.259811 10.086282 0.000000 46 H 8.483748 7.969219 4.792890 7.401221 4.297257 47 H 13.212223 11.100667 4.707229 11.247416 2.453507 48 H 10.526893 10.113369 6.344822 8.934509 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886533489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000523 -0.000002591 -0.000001830 2 9 0.000000375 -0.000001878 -0.000000345 3 9 -0.000000210 0.000001223 0.000000279 4 8 -0.000000253 0.000001223 0.000000522 5 7 -0.000000022 -0.000000781 0.000002632 6 7 0.000000131 -0.000000206 -0.000001273 7 7 -0.000000090 0.000000330 0.000003111 8 7 0.000000020 -0.000000913 0.000004615 9 7 -0.000000343 0.000001887 -0.000000532 10 6 -0.000000017 0.000000053 0.000000176 11 6 0.000000057 -0.000000280 -0.000001360 12 6 0.000000174 -0.000001099 0.000001177 13 6 -0.000000067 0.000000383 0.000000140 14 6 -0.000000085 0.000000892 -0.000002325 15 6 0.000000179 -0.000000927 -0.000001303 16 6 0.000000051 -0.000000614 -0.000000128 17 6 -0.000000278 0.000001668 0.000000531 18 6 0.000000151 -0.000001018 -0.000001422 19 6 0.000000119 -0.000000352 -0.000000025 20 6 -0.000000401 0.000001966 0.000000515 21 6 0.000000186 -0.000001457 0.000003352 22 6 0.000000497 -0.000002356 -0.000001640 23 6 -0.000000212 0.000000951 0.000000212 24 6 0.000000159 -0.000000406 -0.000001202 25 6 -0.000000170 0.000000284 0.000004358 26 6 0.000000244 -0.000001142 -0.000001457 27 6 -0.000000152 0.000000926 -0.000000794 28 6 0.000000143 -0.000000552 -0.000001265 29 6 -0.000000252 0.000001530 -0.000000632 30 6 -0.000000138 0.000000792 -0.000000866 31 6 -0.000000230 0.000001412 -0.000000678 32 1 0.000000254 -0.000001102 -0.000001656 33 1 0.000000184 -0.000001200 0.000001194 34 1 0.000000359 -0.000002027 0.000000830 35 1 -0.000000262 0.000001685 -0.000002007 36 1 -0.000000172 0.000001304 -0.000002294 37 1 -0.000000015 0.000000579 -0.000003355 38 1 -0.000000267 0.000001309 0.000001519 39 1 -0.000000471 0.000002448 0.000000669 40 1 0.000000206 -0.000001149 -0.000000289 41 1 -0.000000569 0.000002986 0.000000722 42 1 0.000000383 -0.000002422 0.000003016 43 1 0.000000630 -0.000003172 -0.000001849 44 1 -0.000000328 0.000001050 0.000005122 45 1 0.000000448 -0.000002182 -0.000001796 46 1 -0.000000261 0.000001497 -0.000000600 47 1 0.000000249 -0.000001125 -0.000001485 48 1 -0.000000458 0.000002574 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005122 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 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 78 DE= -6.14D-11 DEPred=-2.52D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00193 0.00270 0.00340 0.00510 Eigenvalues --- 0.00565 0.00975 0.01283 0.01496 0.01505 Eigenvalues --- 0.01800 0.01929 0.01971 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02162 0.02162 0.02177 Eigenvalues --- 0.02183 0.02191 0.02203 0.02220 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02471 Eigenvalues --- 0.02506 0.02705 0.02909 0.03885 0.04311 Eigenvalues --- 0.04881 0.04987 0.05430 0.05600 0.05686 Eigenvalues --- 0.05723 0.05879 0.06144 0.06664 0.06955 Eigenvalues --- 0.07437 0.08182 0.08533 0.09316 0.12343 Eigenvalues --- 0.14491 0.14951 0.15747 0.15970 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16035 0.16087 0.16128 0.16877 0.17437 Eigenvalues --- 0.17823 0.18820 0.20222 0.21910 0.22136 Eigenvalues --- 0.22705 0.22817 0.23408 0.23839 0.24120 Eigenvalues --- 0.24175 0.24653 0.24785 0.24953 0.25012 Eigenvalues --- 0.25194 0.25806 0.25853 0.26323 0.26925 Eigenvalues --- 0.27778 0.28426 0.29130 0.29589 0.31006 Eigenvalues --- 0.32382 0.32851 0.33554 0.34440 0.34488 Eigenvalues --- 0.34503 0.34551 0.34834 0.34948 0.35356 Eigenvalues --- 0.35402 0.35433 0.35461 0.35482 0.35546 Eigenvalues --- 0.35575 0.35660 0.35704 0.36004 0.36057 Eigenvalues --- 0.36281 0.41055 0.41771 0.42327 0.42463 Eigenvalues --- 0.42931 0.44061 0.44941 0.45607 0.46393 Eigenvalues --- 0.46643 0.46763 0.47319 0.47477 0.47580 Eigenvalues --- 0.47740 0.48872 0.49411 0.50333 0.52098 Eigenvalues --- 0.53094 0.54154 0.55957 0.56765 0.61182 Eigenvalues --- 0.64395 0.66285 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.89252653D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73337 0.26663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 -0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 0.00000 0.00000 1.89106 A36 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D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.718922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718970 2.571733 2 9 0 -3.568842 -1.114877 1.743978 3 9 0 -7.012119 -1.112368 -1.424079 4 8 0 -0.871096 0.270617 -1.266942 5 7 0 -2.118246 2.042415 0.710889 6 7 0 1.546818 -1.022799 0.238434 7 7 0 -1.809860 2.736461 -0.406729 8 7 0 -3.471557 3.764275 0.718467 9 7 0 8.643707 0.965862 -1.664662 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568576 0.262962 12 6 0 -1.428082 0.804226 1.013343 13 6 0 -3.036806 -0.461677 -0.473977 14 6 0 -0.805900 -2.525821 -0.929204 15 6 0 0.475537 -1.388873 0.874216 16 6 0 -3.968698 -0.894941 0.470487 17 6 0 -3.518009 -0.261950 -1.770235 18 6 0 2.648906 -0.973436 1.062963 19 6 0 -5.305006 -1.120570 0.183586 20 6 0 -4.850698 -0.475115 -2.109715 21 6 0 -3.110343 2.667025 1.365001 22 6 0 2.401547 -1.319453 2.369132 23 6 0 -5.723649 -0.901294 -1.120647 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651657 3.756998 -0.358219 26 6 0 5.123763 -0.594128 1.256836 27 6 0 4.009824 -0.135971 -0.835971 28 6 0 6.332506 -0.201077 0.706618 29 6 0 5.213789 0.258794 -1.397588 30 6 0 6.385038 0.229459 -0.627711 31 6 0 7.630012 0.635296 -1.199671 32 1 0 -1.532180 -2.011900 1.029102 33 1 0 -0.368556 1.026909 1.163422 34 1 0 -1.846968 0.412230 1.940028 35 1 0 -0.149324 -2.116078 -1.698038 36 1 0 -1.796409 -2.689589 -1.361315 37 1 0 -0.407165 -3.491250 -0.606843 38 1 0 -1.060917 1.227217 -1.329403 39 1 0 -2.812357 0.062976 -2.526412 40 1 0 -5.990989 -1.455115 0.952545 41 1 0 -5.211084 -0.316721 -3.119858 42 1 0 -3.525293 2.297366 2.292403 43 1 0 3.084627 -1.357250 3.205622 44 1 0 -2.664888 4.518222 -1.126230 45 1 0 5.105328 -0.931593 2.287842 46 1 0 3.098904 -0.115190 -1.423514 47 1 0 7.238902 -0.227561 1.301993 48 1 0 5.253835 0.591293 -2.429492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082213 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128161 4.801192 7 N 5.938620 4.748932 6.550723 2.775181 1.351247 8 N 7.163052 4.986708 6.395914 4.786429 2.190048 9 N 9.353605 12.848916 15.794993 9.548457 11.073475 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678659 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145909 7.837322 3.025209 4.304431 16 C 5.229346 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256531 9.976978 4.400743 5.651996 19 C 6.534987 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965206 3.828397 6.106278 4.205250 1.342482 22 C 1.712683 6.006514 10.151277 5.143884 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634914 11.136477 5.195813 6.602816 25 C 7.080381 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721803 12.439272 6.561674 7.726326 27 C 4.975407 8.065393 11.080724 4.916750 6.685161 28 C 6.079800 9.997391 13.544347 7.483937 8.743482 29 C 6.293331 9.428204 12.302586 6.086299 7.834904 30 C 6.767834 10.320459 13.487717 7.284353 8.796846 31 C 8.192770 11.710785 14.747768 8.509192 10.032883 32 H 2.768924 2.337454 6.070995 3.304351 4.108796 33 H 3.281915 3.894370 7.443694 2.594455 2.073030 34 H 3.417225 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941213 2.530437 5.193520 36 H 4.784082 3.906927 5.449329 3.102891 5.175855 37 H 3.818356 4.601055 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936272 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871468 3.456308 6.131596 4.880718 2.132128 43 H 2.447494 6.816436 11.110282 6.188822 6.697112 44 H 8.014274 6.386473 7.119738 4.612986 3.131045 45 H 4.436514 8.693136 12.674524 7.056872 7.969412 46 H 4.904955 7.449243 10.160076 3.991774 6.035693 47 H 6.779534 10.853110 14.536366 8.521718 9.646679 48 H 7.116724 9.908002 12.424449 6.242526 8.143422 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676820 12.660571 0.000000 10 C 3.230505 2.975420 4.499766 10.382433 0.000000 11 C 2.496045 4.453128 5.942888 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422993 1.547222 13 C 4.672472 3.426077 4.412437 11.827510 1.535093 14 C 3.026174 5.382613 7.027507 10.100882 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692221 12.926493 2.578010 17 C 5.501465 3.710443 4.733527 12.223993 2.548253 18 C 1.377274 5.983638 7.747558 6.865745 4.441289 19 C 6.852741 5.238435 5.244935 14.224480 3.868080 20 C 6.836810 4.739311 5.279495 13.578419 3.844316 21 C 6.047570 2.198887 1.323798 12.256855 3.604879 22 C 2.314830 6.472386 7.941180 7.775520 4.816917 23 C 7.397402 5.390796 5.497435 14.498384 4.333290 24 C 2.453698 6.695437 8.589960 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708223 4.126834 26 C 3.743719 7.869904 9.652204 4.833087 6.837282 27 C 2.829701 6.504140 8.579001 4.834629 5.611665 28 C 4.878241 8.727359 10.575623 3.510892 7.936240 29 C 4.214941 7.513474 9.602153 3.512208 6.903759 30 C 5.072153 8.572646 10.557443 2.592131 7.970552 31 C 6.467045 9.703341 11.692502 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953907 2.732270 4.161703 9.445776 2.160033 34 H 4.058634 3.303134 3.920167 11.106510 2.194103 35 H 2.796799 5.288856 7.173234 9.317557 2.830948 36 H 4.063810 5.509395 6.984553 11.065730 2.767571 37 H 3.259723 6.386860 7.986839 10.144117 3.502147 38 H 3.784306 1.920953 4.054827 9.713930 1.934194 39 H 5.275006 3.556062 4.966226 11.523854 2.708455 40 H 7.583889 6.074435 5.800375 15.062710 4.730981 41 H 7.579308 5.315196 5.866278 13.989920 4.713850 42 H 6.400671 3.228130 2.152204 12.865295 4.014452 43 H 3.358708 7.332363 8.683289 7.747250 5.836504 44 H 7.092510 2.103195 2.149898 11.865643 4.960894 45 H 4.107480 8.278596 9.903387 5.634070 7.128736 46 H 2.448427 5.767299 7.925232 5.654349 4.831233 47 H 5.844945 9.673947 11.445051 3.492674 8.914858 48 H 4.844079 7.654352 9.803567 3.495211 7.231064 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631526 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806714 2.442544 4.686085 6.173134 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584129 6.196348 4.756265 2.439078 23 C 5.073100 5.090639 2.798316 5.182663 6.530477 24 C 4.940821 5.567732 7.048566 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171473 6.703831 8.343149 6.608411 4.731175 27 C 5.220687 5.820202 7.063435 5.376920 4.121369 28 C 7.362931 7.831439 9.446995 7.683566 5.978547 29 C 6.583094 7.086928 8.333334 6.649069 5.506990 30 C 7.545432 8.004266 9.448410 7.706624 6.308485 31 C 8.919913 9.326041 10.747603 9.012791 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107861 33 H 2.796055 1.093026 3.466485 4.146352 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947968 40 H 5.149923 5.091997 3.427693 5.618944 6.467340 41 H 5.629706 5.714104 3.427708 5.393027 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358797 6.879162 8.610622 6.916181 4.862346 46 H 4.567006 5.222759 6.218409 4.615515 3.712666 47 H 8.302763 8.732956 10.430678 8.659046 6.875663 48 H 7.045929 7.519739 8.582978 6.977653 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823787 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820054 4.534111 4.997552 22 C 6.660712 7.300261 1.373678 8.012935 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804684 1.470268 9.270601 9.173233 25 C 4.905292 4.346987 7.245187 5.578932 5.080777 26 C 9.131357 9.162626 2.511250 10.497058 10.527948 27 C 8.120325 7.586632 2.481812 9.422048 8.958029 28 C 10.327246 10.157320 3.780533 11.685492 11.535635 29 C 9.441339 8.755246 3.761825 10.726035 10.116306 30 C 10.472353 9.980841 4.273642 11.795674 11.354934 31 C 11.817831 11.198614 5.702538 13.126734 12.563013 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119589 35 H 4.558650 3.845912 4.093758 5.577867 4.996514 36 H 3.360818 3.004090 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297349 5.498523 5.576799 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927862 3.401138 1.084138 42 H 3.702271 4.801581 7.094393 4.392809 5.368611 43 H 7.579188 8.339882 2.219944 8.920463 9.591681 44 H 5.792388 4.898224 7.949043 6.362533 5.538810 45 H 9.254301 9.553971 2.745194 10.622555 10.893546 46 H 7.358414 6.627616 2.668642 8.615061 7.987277 47 H 11.258202 11.187086 4.656342 12.625289 12.564213 48 H 9.781303 8.837867 4.629392 11.011257 10.165681 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073531 8.852809 0.000000 24 C 7.808009 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932288 0.000000 26 C 8.857049 3.028820 11.109146 1.403415 9.055266 27 C 7.962276 3.776223 9.767664 1.402980 7.730380 28 C 9.890747 4.412160 12.213930 2.425587 9.874989 29 C 9.095199 4.958603 11.002275 2.426154 8.670811 30 C 10.003744 5.220000 12.171356 2.803583 9.704536 31 C 11.227675 6.625272 13.442009 4.232498 10.778023 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825261 6.132859 4.645043 3.870572 34 H 2.647805 4.607899 5.110943 6.047226 4.137262 35 H 6.405304 4.866562 5.734298 4.896558 6.523021 36 H 6.152441 5.780687 4.321937 6.396363 6.579980 37 H 7.008544 4.632708 5.936066 5.357779 7.591881 38 H 3.678724 5.670392 5.129835 5.621463 3.142204 39 H 4.691797 7.284384 3.373665 7.428692 4.286337 40 H 5.045817 8.512331 2.162479 9.984709 6.327350 41 H 5.781852 9.438571 2.145062 9.846778 5.547297 42 H 1.081159 6.943681 5.168472 8.197938 3.149533 43 H 7.613168 1.080621 9.823962 2.948923 8.471213 44 H 3.135537 8.483205 6.223118 8.494815 1.081424 45 H 9.016592 2.732668 11.352774 2.165018 9.442211 46 H 7.353318 4.039891 8.862682 2.146716 7.014104 47 H 10.746603 5.072575 13.204198 3.408813 10.791486 48 H 9.416279 5.900278 11.155539 3.409578 8.764055 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809075 6.140962 8.076903 7.520171 8.393513 33 H 5.727308 4.951775 6.827947 6.189617 7.032434 34 H 7.076057 6.504514 8.294651 7.811371 8.625115 35 H 6.233223 4.686417 7.173822 5.873098 7.024603 36 H 7.689893 6.364691 8.749189 7.605075 8.717517 37 H 6.515963 5.551593 7.614038 6.803178 7.744555 38 H 6.946668 5.273914 7.800520 6.349365 7.545207 39 H 8.816277 7.031310 9.703130 8.107504 9.392809 40 H 11.152201 10.244763 12.389577 11.576168 12.589720 41 H 11.226819 9.501261 12.161816 10.581844 11.873465 42 H 9.178197 8.513861 10.292382 9.702750 10.536507 43 H 2.922018 4.322265 4.257989 5.323013 5.301396 44 H 9.616559 8.142330 10.323963 8.960464 10.027122 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349530 3.256750 0.000000 34 H 9.986020 2.608694 1.779508 0.000000 35 H 8.266589 3.059483 4.256100 4.744456 0.000000 36 H 9.996919 2.498634 4.714384 4.530199 1.776284 37 H 9.054061 2.475975 4.852740 4.878191 1.774342 38 H 8.712028 4.034416 2.594931 3.459952 3.484898 39 H 10.541862 4.311107 4.529481 4.582908 3.539240 40 H 13.947526 4.494090 6.149525 4.651345 6.448838 41 H 13.018725 5.798434 6.603174 6.119730 5.557038 42 H 11.806688 4.913065 3.585198 2.548466 6.840999 43 H 6.636065 5.145941 4.666827 5.390122 5.922849 44 H 11.003066 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841637 5.921441 7.089517 6.700867 46 H 4.598290 5.573129 4.474362 6.004435 3.824906 47 H 2.675034 8.954899 7.711441 9.130687 8.194667 48 H 2.675932 8.049129 6.686559 8.339435 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946956 6.144642 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509529 5.359268 4.685721 43 H 6.815904 5.592982 6.665693 8.345518 9.351617 44 H 7.263750 8.337789 3.666704 4.672416 7.145978 45 H 8.002554 6.731911 7.467764 9.319654 11.188625 46 H 5.531319 4.935307 4.372073 6.015907 9.490374 47 H 9.736100 8.529810 8.827662 10.759596 13.291313 48 H 7.849276 7.213607 6.441326 8.084056 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607972 0.000000 44 H 5.816730 4.166479 9.292095 0.000000 45 H 11.664033 9.214869 2.259809 10.086260 0.000000 46 H 8.483755 7.969219 4.792892 7.401229 4.297257 47 H 13.212224 11.100633 4.707228 11.247390 2.453507 48 H 10.526900 10.113361 6.344823 8.934508 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888009875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3388. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3388. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2547 975. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000522 -0.000002578 -0.000001766 2 9 0.000000340 -0.000001889 -0.000000381 3 9 -0.000000237 0.000001220 0.000000258 4 8 -0.000000238 0.000001226 0.000000515 5 7 0.000000146 -0.000000827 0.000002472 6 7 0.000000052 -0.000000218 -0.000001214 7 7 -0.000000192 0.000000359 0.000003230 8 7 0.000000020 -0.000000800 0.000004468 9 7 -0.000000314 0.000001908 -0.000000543 10 6 -0.000000005 0.000000108 0.000000164 11 6 0.000000129 -0.000000340 -0.000001316 12 6 0.000000174 -0.000001082 0.000001168 13 6 -0.000000077 0.000000371 0.000000195 14 6 -0.000000111 0.000000906 -0.000002310 15 6 0.000000193 -0.000000874 -0.000001429 16 6 0.000000136 -0.000000597 -0.000000060 17 6 -0.000000341 0.000001666 0.000000448 18 6 0.000000254 -0.000001029 -0.000001365 19 6 0.000000042 -0.000000359 -0.000000072 20 6 -0.000000366 0.000001975 0.000000506 21 6 0.000000164 -0.000001481 0.000003355 22 6 0.000000475 -0.000002344 -0.000001707 23 6 -0.000000168 0.000000951 0.000000241 24 6 0.000000076 -0.000000410 -0.000001227 25 6 -0.000000150 0.000000234 0.000004407 26 6 0.000000273 -0.000001147 -0.000001456 27 6 -0.000000134 0.000000943 -0.000000795 28 6 0.000000154 -0.000000542 -0.000001348 29 6 -0.000000232 0.000001540 -0.000000579 30 6 -0.000000099 0.000000796 -0.000000859 31 6 -0.000000329 0.000001368 -0.000000638 32 1 0.000000247 -0.000001111 -0.000001657 33 1 0.000000190 -0.000001213 0.000001196 34 1 0.000000345 -0.000002022 0.000000841 35 1 -0.000000251 0.000001688 -0.000002024 36 1 -0.000000176 0.000001302 -0.000002293 37 1 -0.000000013 0.000000578 -0.000003362 38 1 -0.000000288 0.000001283 0.000001531 39 1 -0.000000463 0.000002455 0.000000674 40 1 0.000000223 -0.000001151 -0.000000263 41 1 -0.000000565 0.000002982 0.000000738 42 1 0.000000345 -0.000002444 0.000003096 43 1 0.000000629 -0.000003176 -0.000001854 44 1 -0.000000337 0.000001034 0.000005160 45 1 0.000000452 -0.000002198 -0.000001792 46 1 -0.000000262 0.000001506 -0.000000601 47 1 0.000000238 -0.000001144 -0.000001479 48 1 -0.000000472 0.000002578 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005160 RMS 0.000001399 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 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 79 DE= 1.59D-11 DEPred=-1.72D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00218 0.00268 0.00343 0.00497 Eigenvalues --- 0.00560 0.00975 0.01278 0.01496 0.01507 Eigenvalues --- 0.01802 0.01915 0.01971 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02162 0.02177 Eigenvalues --- 0.02182 0.02190 0.02203 0.02219 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02470 Eigenvalues --- 0.02506 0.02702 0.02908 0.03880 0.04313 Eigenvalues --- 0.04844 0.04987 0.05432 0.05598 0.05687 Eigenvalues --- 0.05729 0.05881 0.06142 0.06663 0.06970 Eigenvalues --- 0.07424 0.08155 0.08532 0.09314 0.12248 Eigenvalues --- 0.14398 0.14794 0.15744 0.15972 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16029 0.16089 0.16123 0.16877 0.17438 Eigenvalues --- 0.17792 0.18806 0.20208 0.21899 0.22123 Eigenvalues --- 0.22706 0.22730 0.23403 0.23759 0.24122 Eigenvalues --- 0.24177 0.24648 0.24796 0.24954 0.25013 Eigenvalues --- 0.25177 0.25803 0.25852 0.26284 0.26928 Eigenvalues --- 0.27776 0.28434 0.29177 0.29593 0.30940 Eigenvalues --- 0.32324 0.32856 0.33823 0.34440 0.34490 Eigenvalues --- 0.34509 0.34551 0.34834 0.34945 0.35328 Eigenvalues --- 0.35399 0.35433 0.35460 0.35483 0.35541 Eigenvalues --- 0.35576 0.35663 0.35697 0.36010 0.36065 Eigenvalues --- 0.36353 0.41085 0.41786 0.42287 0.42400 Eigenvalues --- 0.42926 0.43972 0.44956 0.45607 0.46391 Eigenvalues --- 0.46653 0.46796 0.47307 0.47485 0.47577 Eigenvalues --- 0.47728 0.48853 0.49421 0.50365 0.51992 Eigenvalues --- 0.53096 0.54135 0.55912 0.56767 0.61310 Eigenvalues --- 0.64374 0.66512 1.26302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.19485803D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.18213819D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 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0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.340423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718953 2.571744 2 9 0 -3.568845 -1.114871 1.743982 3 9 0 -7.012115 -1.112379 -1.424083 4 8 0 -0.871094 0.270612 -1.266940 5 7 0 -2.118248 2.042419 0.710880 6 7 0 1.546818 -1.022798 0.238440 7 7 0 -1.809857 2.736461 -0.406738 8 7 0 -3.471564 3.764275 0.718444 9 7 0 8.643705 0.965864 -1.664665 10 6 0 -1.558202 -0.216468 -0.142140 11 6 0 -0.888703 -1.568574 0.262973 12 6 0 -1.428085 0.804232 1.013342 13 6 0 -3.036805 -0.461680 -0.473976 14 6 0 -0.805899 -2.525825 -0.929188 15 6 0 0.475538 -1.388867 0.874226 16 6 0 -3.968699 -0.894941 0.470488 17 6 0 -3.518005 -0.261958 -1.770235 18 6 0 2.648908 -0.973433 1.062967 19 6 0 -5.305006 -1.120572 0.183586 20 6 0 -4.850693 -0.475126 -2.109717 21 6 0 -3.110351 2.667028 1.364984 22 6 0 2.401550 -1.319440 2.369138 23 6 0 -5.723646 -0.901302 -1.120650 24 6 0 3.943671 -0.566210 0.497773 25 6 0 -2.651657 3.756996 -0.358237 26 6 0 5.123774 -0.594187 1.256818 27 6 0 4.009812 -0.135914 -0.835952 28 6 0 6.332517 -0.201134 0.706598 29 6 0 5.213777 0.258852 -1.397570 30 6 0 6.385037 0.229460 -0.627712 31 6 0 7.630010 0.635297 -1.199673 32 1 0 -1.532179 -2.011894 1.029115 33 1 0 -0.368560 1.026915 1.163422 34 1 0 -1.846972 0.412240 1.940028 35 1 0 -0.149325 -2.116086 -1.698025 36 1 0 -1.796409 -2.689598 -1.361297 37 1 0 -0.407162 -3.491252 -0.606822 38 1 0 -1.060914 1.227212 -1.329405 39 1 0 -2.812352 0.062965 -2.526412 40 1 0 -5.990990 -1.455114 0.952545 41 1 0 -5.211077 -0.316737 -3.119862 42 1 0 -3.525306 2.297372 2.292384 43 1 0 3.084630 -1.357228 3.205628 44 1 0 -2.664885 4.518218 -1.126251 45 1 0 5.105349 -0.931702 2.287807 46 1 0 3.098884 -0.115090 -1.423481 47 1 0 7.238922 -0.227665 1.301957 48 1 0 5.253814 0.591396 -2.429460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749942 4.678969 0.000000 4 O 4.617023 4.273531 6.296784 0.000000 5 N 5.082214 3.624915 6.201673 2.933678 0.000000 6 N 2.562475 5.333399 8.719366 3.128158 4.801194 7 N 5.938618 4.748935 6.550728 2.775182 1.351247 8 N 7.163053 4.986708 6.395910 4.786426 2.190048 9 N 9.353604 12.848919 15.794988 9.548453 11.073474 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966419 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095180 6.384345 2.817514 5.028015 15 C 1.750722 4.145912 7.837322 3.025207 4.304431 16 C 5.229350 1.352789 3.591526 3.737957 3.479948 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256536 9.976978 4.400741 5.652000 19 C 6.534992 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664767 21 C 5.965209 3.828396 6.106273 4.205247 1.342482 22 C 1.712683 6.006520 10.151280 5.143882 5.872009 23 C 7.496053 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634918 11.136475 5.195811 6.602820 25 C 7.080380 5.384761 6.622721 4.018833 2.089812 26 C 4.705028 8.721816 12.439275 6.561682 7.726359 27 C 4.975406 8.065387 11.080716 4.916733 6.685129 28 C 6.079799 9.997403 13.544348 7.483944 8.743511 29 C 6.293330 9.428198 12.302578 6.086285 7.834875 30 C 6.767832 10.320462 13.487714 7.284350 8.796847 31 C 8.192769 11.710788 14.747764 8.509188 10.032883 32 H 2.768925 2.337455 6.070997 3.304351 4.108796 33 H 3.281913 3.894371 7.443695 2.594455 2.073030 34 H 3.417228 2.309837 6.349835 3.355151 2.059583 35 H 4.381177 4.954085 6.941207 2.530437 5.193519 36 H 4.784083 3.906923 5.449326 3.102894 5.175855 37 H 3.818356 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606601 6.395267 0.977250 2.438294 39 H 6.468848 4.493978 4.498285 2.323332 3.857470 40 H 6.936277 2.570782 2.609315 5.841025 5.223913 41 H 8.359245 5.195278 2.598547 4.755392 5.459468 42 H 5.871473 3.456304 6.131588 4.880715 2.132128 43 H 2.447494 6.816442 11.110286 6.188819 6.697112 44 H 8.014273 6.386475 7.119742 4.612985 3.131045 45 H 4.436513 8.693155 12.674530 7.056887 7.969470 46 H 4.904954 7.449228 10.160064 3.991741 6.035629 47 H 6.779533 10.853127 14.536371 8.521730 9.646725 48 H 7.116723 9.907990 12.424437 6.242504 8.143372 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611990 10.676814 12.660571 0.000000 10 C 3.230505 2.975421 4.499764 10.382432 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422994 1.547222 13 C 4.672471 3.426080 4.412434 11.827507 1.535093 14 C 3.026173 5.382614 7.027504 10.100883 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521877 4.314765 4.692219 12.926492 2.578010 17 C 5.501462 3.710446 4.733522 12.223988 2.548253 18 C 1.377274 5.983638 7.747564 6.865744 4.441289 19 C 6.852741 5.238440 5.244932 14.224478 3.868080 20 C 6.836807 4.739316 5.279490 13.578413 3.844315 21 C 6.047573 2.198887 1.323798 12.256858 3.604877 22 C 2.314830 6.472385 7.941185 7.775518 4.816918 23 C 7.397401 5.390801 5.497431 14.498381 4.333290 24 C 2.453697 6.695436 8.589966 5.395712 5.549993 25 C 6.389808 1.323809 1.353345 11.708218 4.126834 26 C 3.743717 7.869935 9.652248 4.833087 6.837292 27 C 2.829704 6.504100 8.578964 4.834629 5.611653 28 C 4.878239 8.727385 10.575662 3.510892 7.936249 29 C 4.214943 7.513437 9.602118 3.512208 6.903748 30 C 5.072153 8.572642 10.557445 2.592131 7.970551 31 C 6.467045 9.703336 11.692503 1.163215 9.288009 32 H 3.329220 4.968466 6.100972 10.939475 2.143845 33 H 2.953911 2.732268 4.161704 9.445778 2.160034 34 H 4.058639 3.303134 3.920167 11.106512 2.194103 35 H 2.796798 5.288856 7.173230 9.317559 2.830947 36 H 4.063809 5.509399 6.984550 11.065731 2.767572 37 H 3.259719 6.386861 7.986837 10.144117 3.502147 38 H 3.784303 1.920953 4.054825 9.713925 1.934194 39 H 5.275002 3.556064 4.966220 11.523848 2.708455 40 H 7.583890 6.074440 5.800373 15.062709 4.730981 41 H 7.579305 5.315201 5.866273 13.989913 4.713850 42 H 6.400676 3.228130 2.152204 12.865301 4.014448 43 H 3.358708 7.332359 8.683292 7.747246 5.836504 44 H 7.092509 2.103195 2.149898 11.865636 4.960894 45 H 4.107474 8.278651 9.903461 5.634071 7.128753 46 H 2.448433 5.767222 7.925157 5.654349 4.831207 47 H 5.844943 9.673991 11.445112 3.492674 8.914872 48 H 4.844082 7.654290 9.803504 3.495211 7.231047 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920516 18 C 3.675442 4.447968 5.911972 4.279520 2.220753 19 C 4.439678 4.407254 2.451788 4.843032 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908204 2.534498 3.629875 6.126944 5.435966 22 C 3.914558 4.584132 6.196350 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182661 6.530477 24 C 4.940820 5.567736 7.048565 5.332422 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171470 6.703858 8.343156 6.608394 4.731173 27 C 5.220690 5.820180 7.063424 5.376936 4.121371 28 C 7.362928 7.831462 9.447001 7.683552 5.978546 29 C 6.583096 7.086909 8.333325 6.649084 5.506991 30 C 7.545432 8.004268 9.448408 7.706624 6.308485 31 C 8.919913 9.326042 10.747601 9.012792 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766662 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736468 3.782921 3.749739 39 H 3.760719 3.872406 2.130288 3.644010 4.947966 40 H 5.149923 5.091998 3.427693 5.618941 6.467341 41 H 5.629705 5.714104 3.427708 5.393025 7.031343 42 H 5.100561 2.874674 3.937480 6.406007 5.621946 43 H 4.948865 5.462840 7.198157 5.796425 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982679 45 H 6.358791 6.879207 8.610635 6.916150 4.862341 46 H 4.567011 5.222711 6.218389 4.615550 3.712669 47 H 8.302760 8.732991 10.430689 8.659024 6.875661 48 H 7.045933 7.519705 8.582963 6.977679 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823785 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771539 4.309843 6.820061 4.534107 4.997547 22 C 6.660716 7.300261 1.373678 8.012939 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804681 1.470268 9.270602 9.173230 25 C 4.905293 4.346987 7.245189 5.578934 5.080778 26 C 9.131366 9.162629 2.511249 10.497065 10.527950 27 C 8.120317 7.586620 2.481812 9.422041 8.958019 28 C 10.327254 10.157322 3.780532 11.685498 11.535636 29 C 9.441332 8.755236 3.761825 10.726028 10.116296 30 C 10.472353 9.980837 4.273641 11.795673 11.354929 31 C 11.817830 11.198609 5.702537 13.126733 12.563008 32 H 2.737933 3.852550 4.308252 3.967820 4.819384 33 H 4.139407 4.492945 3.621683 5.471772 5.749704 34 H 2.893094 4.124676 4.785631 4.170444 5.119590 35 H 4.558647 3.845908 4.093756 5.577863 4.996509 36 H 3.360815 3.004090 5.346318 4.142313 3.846124 37 H 4.537177 4.632409 4.297344 5.498522 5.576798 38 H 4.024718 2.906760 4.932449 5.080703 4.227206 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927859 3.401138 1.084138 42 H 3.702264 4.801573 7.094402 4.392801 5.368602 43 H 7.579192 8.339882 2.219944 8.920468 9.591682 44 H 5.792391 4.898225 7.949043 6.362536 5.538813 45 H 9.254315 9.553978 2.745192 10.622566 10.893551 46 H 7.358398 6.627597 2.668642 8.615047 7.987260 47 H 11.258214 11.187092 4.656342 12.625299 12.564217 48 H 9.781290 8.837850 4.629392 11.011245 10.165666 21 22 23 24 25 21 C 0.000000 22 C 6.876140 0.000000 23 C 5.073526 8.852811 0.000000 24 C 7.808016 2.539193 9.807579 0.000000 25 C 2.089958 7.664443 5.631885 7.932290 0.000000 26 C 8.857090 3.028821 11.109150 1.403415 9.055304 27 C 7.962244 3.776221 9.767655 1.402980 7.730338 28 C 9.890783 4.412160 12.213933 2.425587 9.875022 29 C 9.095171 4.958601 11.002267 2.426154 8.670772 30 C 10.003748 5.219998 12.171353 2.803583 9.704534 31 C 11.227678 6.625270 13.442006 4.232498 10.778019 32 H 4.949318 4.213001 4.839763 5.688345 6.038052 33 H 3.201253 3.825263 6.132859 4.645048 3.870571 34 H 2.647805 4.607905 5.110944 6.047232 4.137262 35 H 6.405301 4.866562 5.734293 4.896556 6.523020 36 H 6.152438 5.780686 4.321933 6.396361 6.579981 37 H 7.008542 4.632706 5.936065 5.357774 7.591881 38 H 3.678722 5.670389 5.129836 5.621460 3.142203 39 H 4.691792 7.284382 3.373665 7.428688 4.286335 40 H 5.045814 8.512336 2.162479 9.984711 6.327352 41 H 5.781846 9.438571 2.145062 9.846773 5.547297 42 H 1.081159 6.943691 5.168463 8.197948 3.149534 43 H 7.613173 1.080622 9.823965 2.948922 8.471211 44 H 3.135537 8.483204 6.223122 8.494815 1.081424 45 H 9.016662 2.732670 11.352781 2.165017 9.442276 46 H 7.353252 4.039888 8.862668 2.146716 7.014023 47 H 10.746659 5.072576 13.204204 3.408813 10.791540 48 H 9.416226 5.900275 11.155526 3.409577 8.763986 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140965 8.076900 7.520174 8.393513 33 H 5.727340 4.951748 6.827974 6.189595 7.032437 34 H 7.076085 6.504496 8.294674 7.811356 8.625119 35 H 6.233205 4.686435 7.173809 5.873114 7.024603 36 H 7.689877 6.364707 8.749176 7.605089 8.717517 37 H 6.515934 5.551618 7.614015 6.803199 7.744553 38 H 6.946684 5.273886 7.800533 6.349340 7.545202 39 H 8.816279 7.031297 9.703130 8.107491 9.392803 40 H 11.152209 10.244757 12.389583 11.576162 12.589720 41 H 11.226819 9.501250 12.161815 10.581833 11.873459 42 H 9.178241 8.513834 10.292421 9.702727 10.536514 43 H 2.922020 4.322261 4.257989 5.323008 5.301393 44 H 9.616595 8.142284 10.323995 8.960420 10.027117 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349533 3.256749 0.000000 34 H 9.986024 2.608694 1.779507 0.000000 35 H 8.266590 3.059483 4.256102 4.744457 0.000000 36 H 9.996920 2.498633 4.714385 4.530198 1.776284 37 H 9.054060 2.475975 4.852741 4.878191 1.774342 38 H 8.712023 4.034416 2.594930 3.459951 3.484898 39 H 10.541856 4.311109 4.529481 4.582907 3.539237 40 H 13.947526 4.494091 6.149525 4.651346 6.448833 41 H 13.018718 5.798436 6.603174 6.119730 5.557033 42 H 11.806694 4.913062 3.585201 2.548467 6.840996 43 H 6.636061 5.145943 4.666826 5.390126 5.922850 44 H 11.003060 6.969289 4.764967 5.189423 7.118212 45 H 4.581693 6.841630 5.921495 7.089563 6.700837 46 H 4.598290 5.573136 4.474306 6.004396 3.824948 47 H 2.675034 8.954894 7.711481 9.130722 8.194646 48 H 2.675931 8.049134 6.686521 8.339406 6.087640 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985394 4.818031 0.000000 39 H 3.156935 4.701300 2.419883 0.000000 40 H 4.946951 6.144641 6.058697 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500048 4.299844 42 H 6.419372 7.185846 4.509526 5.359261 4.685714 43 H 6.815905 5.592982 6.665688 8.345516 9.351623 44 H 7.263752 8.337789 3.666703 4.672416 7.145982 45 H 8.002525 6.731861 7.467793 9.319660 11.188638 46 H 5.531352 4.935359 4.372019 6.015885 9.490362 47 H 9.736079 8.529774 8.827685 10.759600 13.291324 48 H 7.849301 7.213645 6.441287 8.084038 11.919386 41 42 43 44 45 41 H 0.000000 42 H 6.242419 0.000000 43 H 10.483950 7.607981 0.000000 44 H 5.816732 4.166479 9.292091 0.000000 45 H 11.664035 9.214942 2.259817 10.086325 0.000000 46 H 8.483739 7.969161 4.792886 7.401143 4.297256 47 H 13.212226 11.100692 4.707230 11.247444 2.453508 48 H 10.526885 10.113314 6.344817 8.934432 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889088247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1450 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2492 1005. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000465 -0.000002639 -0.000001795 2 9 0.000000364 -0.000001867 -0.000000388 3 9 -0.000000228 0.000001221 0.000000268 4 8 -0.000000172 0.000001182 0.000000510 5 7 -0.000000162 -0.000000811 0.000002869 6 7 0.000000052 -0.000000238 -0.000001182 7 7 0.000000063 0.000000338 0.000002854 8 7 0.000000200 -0.000001155 0.000004675 9 7 -0.000000362 0.000001895 -0.000000524 10 6 -0.000000025 0.000000014 0.000000144 11 6 0.000000047 -0.000000284 -0.000001337 12 6 0.000000229 -0.000001180 0.000001126 13 6 -0.000000097 0.000000399 0.000000140 14 6 -0.000000089 0.000000867 -0.000002348 15 6 0.000000354 -0.000000858 -0.000001401 16 6 0.000000061 -0.000000637 -0.000000025 17 6 -0.000000302 0.000001672 0.000000492 18 6 0.000000063 -0.000001009 -0.000001521 19 6 0.000000110 -0.000000342 -0.000000052 20 6 -0.000000420 0.000001962 0.000000520 21 6 0.000000051 -0.000001245 0.000003282 22 6 0.000000505 -0.000002359 -0.000001593 23 6 -0.000000167 0.000000963 0.000000222 24 6 0.000000209 -0.000000414 -0.000001139 25 6 -0.000000365 0.000000417 0.000004486 26 6 0.000000318 -0.000001121 -0.000001458 27 6 -0.000000176 0.000000943 -0.000000896 28 6 0.000000054 -0.000000548 -0.000001296 29 6 -0.000000158 0.000001512 -0.000000564 30 6 -0.000000045 0.000000827 -0.000000927 31 6 -0.000000325 0.000001367 -0.000000637 32 1 0.000000256 -0.000001095 -0.000001645 33 1 0.000000225 -0.000001189 0.000001199 34 1 0.000000322 -0.000002039 0.000000858 35 1 -0.000000262 0.000001693 -0.000001998 36 1 -0.000000173 0.000001312 -0.000002284 37 1 -0.000000025 0.000000589 -0.000003356 38 1 -0.000000303 0.000001361 0.000001517 39 1 -0.000000449 0.000002451 0.000000674 40 1 0.000000221 -0.000001150 -0.000000276 41 1 -0.000000571 0.000002986 0.000000725 42 1 0.000000423 -0.000002396 0.000002947 43 1 0.000000653 -0.000003166 -0.000001835 44 1 -0.000000306 0.000001020 0.000005127 45 1 0.000000442 -0.000002169 -0.000001798 46 1 -0.000000267 0.000001477 -0.000000595 47 1 0.000000242 -0.000001116 -0.000001469 48 1 -0.000000480 0.000002559 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005127 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000049 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -6.82D-12 DEPred=-4.34D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00160 0.00279 0.00346 0.00503 Eigenvalues --- 0.00569 0.00974 0.01280 0.01495 0.01519 Eigenvalues --- 0.01803 0.01931 0.01972 0.02055 0.02064 Eigenvalues --- 0.02125 0.02134 0.02161 0.02162 0.02178 Eigenvalues --- 0.02183 0.02191 0.02203 0.02222 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02472 Eigenvalues --- 0.02506 0.02709 0.02910 0.03881 0.04268 Eigenvalues --- 0.04854 0.04975 0.05424 0.05599 0.05689 Eigenvalues --- 0.05727 0.05919 0.06138 0.06666 0.06991 Eigenvalues --- 0.07436 0.08178 0.08534 0.09315 0.12303 Eigenvalues --- 0.14483 0.14863 0.15759 0.15971 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16008 0.16009 Eigenvalues --- 0.16055 0.16095 0.16127 0.16885 0.17427 Eigenvalues --- 0.17858 0.18829 0.20307 0.21926 0.22235 Eigenvalues --- 0.22708 0.22843 0.23404 0.23842 0.24142 Eigenvalues --- 0.24275 0.24654 0.24837 0.24957 0.25032 Eigenvalues --- 0.25228 0.25806 0.25858 0.26308 0.26935 Eigenvalues --- 0.27745 0.28448 0.29209 0.29594 0.30977 Eigenvalues --- 0.32366 0.32843 0.33841 0.34440 0.34487 Eigenvalues --- 0.34521 0.34552 0.34834 0.35011 0.35370 Eigenvalues --- 0.35400 0.35434 0.35461 0.35480 0.35539 Eigenvalues --- 0.35577 0.35655 0.35743 0.36024 0.36132 Eigenvalues --- 0.36403 0.41276 0.41865 0.42305 0.42446 Eigenvalues --- 0.42917 0.44015 0.44989 0.45652 0.46392 Eigenvalues --- 0.46641 0.46914 0.47305 0.47495 0.47572 Eigenvalues --- 0.47812 0.48860 0.49557 0.50386 0.52132 Eigenvalues --- 0.53114 0.54324 0.55923 0.56818 0.61453 Eigenvalues --- 0.64401 0.66369 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.18849734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21950 0.78050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 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0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.711026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718961 2.571737 2 9 0 -3.568844 -1.114877 1.743978 3 9 0 -7.012116 -1.112372 -1.424084 4 8 0 -0.871095 0.270618 -1.266940 5 7 0 -2.118249 2.042416 0.710889 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809861 2.736462 -0.406728 8 7 0 -3.471564 3.764273 0.718463 9 7 0 8.643708 0.965856 -1.664665 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568574 0.262965 12 6 0 -1.428085 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525820 -0.929200 15 6 0 0.475538 -1.388869 0.874219 16 6 0 -3.968699 -0.894942 0.470486 17 6 0 -3.518007 -0.261951 -1.770236 18 6 0 2.648907 -0.973434 1.062964 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850695 -0.475117 -2.109717 21 6 0 -3.110349 2.667024 1.364998 22 6 0 2.401548 -1.319446 2.369134 23 6 0 -5.723647 -0.901297 -1.120650 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651660 3.756998 -0.358220 26 6 0 5.123766 -0.594142 1.256832 27 6 0 4.009822 -0.135959 -0.835967 28 6 0 6.332510 -0.201092 0.706612 29 6 0 5.213788 0.258804 -1.397585 30 6 0 6.385040 0.229456 -0.627713 31 6 0 7.630013 0.635291 -1.199674 32 1 0 -1.532179 -2.011898 1.029106 33 1 0 -0.368559 1.026912 1.163425 34 1 0 -1.846971 0.412232 1.940030 35 1 0 -0.149324 -2.116078 -1.698035 36 1 0 -1.796408 -2.689590 -1.361310 37 1 0 -0.407162 -3.491249 -0.606838 38 1 0 -1.060917 1.227218 -1.329402 39 1 0 -2.812354 0.062975 -2.526412 40 1 0 -5.990989 -1.455117 0.952542 41 1 0 -5.211081 -0.316724 -3.119861 42 1 0 -3.525301 2.297364 2.292399 43 1 0 3.084628 -1.357239 3.205624 44 1 0 -2.664890 4.518222 -1.126231 45 1 0 5.105334 -0.931617 2.287834 46 1 0 3.098901 -0.115169 -1.423507 47 1 0 7.238908 -0.227587 1.301983 48 1 0 5.253832 0.591312 -2.429486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938617 4.748933 6.550725 2.775182 1.351247 8 N 7.163050 4.986707 6.395912 4.786428 2.190048 9 N 9.353604 12.848919 15.794991 9.548457 11.073480 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828396 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143882 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195812 6.602820 25 C 7.080378 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561676 7.726337 27 C 4.975407 8.065393 11.080722 4.916746 6.685158 28 C 6.079800 9.997396 13.544347 7.483939 8.743493 29 C 6.293331 9.428204 12.302584 6.086297 7.834903 30 C 6.767833 10.320462 13.487716 7.284353 8.796852 31 C 8.192770 11.710788 14.747767 8.509192 10.032889 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281912 3.894371 7.443694 2.594455 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175854 37 H 3.818358 4.601055 7.067699 3.847416 5.940174 38 H 5.212752 4.606601 6.395266 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871468 3.456306 6.131592 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188820 6.697111 44 H 8.014271 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056875 7.969428 46 H 4.904955 7.449241 10.160073 3.991768 6.035683 47 H 6.779534 10.853116 14.536367 8.521721 9.646693 48 H 7.116723 9.908001 12.424446 6.242522 8.143416 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676824 12.660579 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422997 1.547222 13 C 4.672472 3.426078 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314763 4.692219 12.926494 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983639 7.747562 6.865744 4.441289 19 C 6.852742 5.238436 5.244933 14.224480 3.868080 20 C 6.836809 4.739313 5.279492 13.578417 3.844316 21 C 6.047573 2.198887 1.323798 12.256864 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497432 14.498383 4.333290 24 C 2.453697 6.695439 8.589966 5.395712 5.549993 25 C 6.389810 1.323809 1.353345 11.708229 4.126834 26 C 3.743719 7.869914 9.652218 4.833087 6.837285 27 C 2.829702 6.504135 8.578998 4.834629 5.611664 28 C 4.878240 8.727368 10.575638 3.510892 7.936243 29 C 4.214942 7.513470 9.602151 3.512208 6.903758 30 C 5.072153 8.572649 10.557450 2.592130 7.970553 31 C 6.467045 9.703345 11.692510 1.163215 9.288012 32 H 3.329219 4.968466 6.100973 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445781 2.160034 34 H 4.058638 3.303134 3.920167 11.106515 2.194103 35 H 2.796798 5.288856 7.173233 9.317556 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767571 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713931 1.934193 39 H 5.275005 3.556063 4.966223 11.523852 2.708455 40 H 7.583890 6.074436 5.800373 15.062710 4.730981 41 H 7.579307 5.315198 5.866275 13.989917 4.713850 42 H 6.400675 3.228130 2.152204 12.865305 4.014450 43 H 3.358708 7.332360 8.683290 7.747249 5.836504 44 H 7.092511 2.103195 2.149898 11.865649 4.960894 45 H 4.107478 8.278611 9.903408 5.634070 7.128740 46 H 2.448429 5.767286 7.925220 5.654349 4.831228 47 H 5.844944 9.673960 11.445071 3.492674 8.914862 48 H 4.844079 7.654344 9.803560 3.495211 7.231062 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196349 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703840 8.343151 6.608406 4.731174 27 C 5.220688 5.820201 7.063433 5.376922 4.121369 28 C 7.362930 7.831448 9.446998 7.683561 5.978547 29 C 6.583094 7.086928 8.333333 6.649071 5.506990 30 C 7.545432 8.004270 9.448410 7.706622 6.308485 31 C 8.919913 9.326045 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358796 6.879174 8.610626 6.916173 4.862345 46 H 4.567007 5.222752 6.218405 4.615521 3.712666 47 H 8.302762 8.732967 10.430682 8.659039 6.875662 48 H 7.045930 7.519736 8.582975 6.977657 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820058 4.534109 4.997549 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245189 5.578932 5.080777 26 C 9.131360 9.162627 2.511249 10.497061 10.527948 27 C 8.120324 7.586629 2.481812 9.422047 8.958026 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441339 8.755244 3.761825 10.726034 10.116303 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198612 5.702537 13.126735 12.563011 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471771 5.749704 34 H 2.893094 4.124676 4.785628 4.170443 5.119589 35 H 4.558649 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004090 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702268 4.801577 7.094398 4.392805 5.368607 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792389 4.898224 7.949044 6.362533 5.538811 45 H 9.254305 9.553972 2.745193 10.622559 10.893547 46 H 7.358411 6.627611 2.668642 8.615058 7.987272 47 H 11.258206 11.187087 4.656342 12.625293 12.564214 48 H 9.781301 8.837863 4.629392 11.011255 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808015 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631884 7.932292 0.000000 26 C 8.857063 3.028821 11.109147 1.403415 9.055278 27 C 7.962274 3.776223 9.767662 1.402980 7.730375 28 C 9.890761 4.412160 12.213931 2.425587 9.875001 29 C 9.095199 4.958603 11.002273 2.426154 8.670808 30 C 10.003752 5.219999 12.171355 2.803583 9.704541 31 C 11.227683 6.625272 13.442008 4.232498 10.778028 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645047 3.870572 34 H 2.647805 4.607901 5.110943 6.047230 4.137262 35 H 6.405303 4.866563 5.734296 4.896557 6.523021 36 H 6.152439 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357776 7.591881 38 H 3.678723 5.670390 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327350 41 H 5.781849 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943684 5.168468 8.197945 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223119 8.494818 1.081424 45 H 9.016612 2.732669 11.352776 2.165018 9.442228 46 H 7.353308 4.039890 8.862679 2.146716 7.014090 47 H 10.746621 5.072575 13.204199 3.408813 10.791503 48 H 9.416274 5.900277 11.155536 3.409577 8.764046 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727318 4.951773 6.827957 6.189617 7.032440 34 H 7.076067 6.504513 8.294660 7.811372 8.625120 35 H 6.233218 4.686419 7.173818 5.873100 7.024601 36 H 7.689888 6.364694 8.749184 7.605077 8.717515 37 H 6.515954 5.551596 7.614031 6.803180 7.744552 38 H 6.946672 5.273909 7.800524 6.349362 7.545208 39 H 8.816277 7.031306 9.703129 8.107500 9.392807 40 H 11.152204 10.244763 12.389579 11.576167 12.589721 41 H 11.226818 9.501257 12.161815 10.581840 11.873462 42 H 9.178212 8.513861 10.292397 9.702752 10.536515 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616570 8.142324 10.323974 8.960460 10.027127 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349536 3.256749 0.000000 34 H 9.986026 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530198 1.776284 37 H 9.054058 2.475975 4.852741 4.878191 1.774342 38 H 8.712030 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947527 4.494091 6.149525 4.651345 6.448835 41 H 13.018722 5.798436 6.603174 6.119730 5.557035 42 H 11.806697 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390123 5.922850 44 H 11.003071 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921455 7.089530 6.700860 46 H 4.598290 5.573131 4.474354 6.004430 3.824914 47 H 2.675034 8.954897 7.711454 9.130699 8.194661 48 H 2.675932 8.049130 6.686556 8.339432 6.087616 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145979 45 H 8.002547 6.731898 7.467771 9.319654 11.188630 46 H 5.531325 4.935316 4.372063 6.015901 9.490372 47 H 9.736094 8.529799 8.827669 10.759596 13.291317 48 H 7.849280 7.213612 6.441320 8.084051 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607975 0.000000 44 H 5.816730 4.166479 9.292093 0.000000 45 H 11.664033 9.214890 2.259811 10.086276 0.000000 46 H 8.483751 7.969211 4.792891 7.401214 4.297257 47 H 13.212224 11.100653 4.707229 11.247406 2.453507 48 H 10.526896 10.113357 6.344822 8.934498 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887836380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3385 2815. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000540 -0.000002592 -0.000001813 2 9 0.000000363 -0.000001880 -0.000000365 3 9 -0.000000213 0.000001223 0.000000270 4 8 -0.000000249 0.000001249 0.000000525 5 7 0.000000200 -0.000000834 0.000002424 6 7 0.000000118 -0.000000202 -0.000001256 7 7 -0.000000225 0.000000330 0.000003280 8 7 0.000000003 -0.000000722 0.000004447 9 7 -0.000000288 0.000001917 -0.000000555 10 6 -0.000000008 0.000000092 0.000000174 11 6 0.000000096 -0.000000298 -0.000001330 12 6 0.000000145 -0.000001046 0.000001179 13 6 -0.000000057 0.000000367 0.000000184 14 6 -0.000000098 0.000000889 -0.000002305 15 6 0.000000119 -0.000000928 -0.000001352 16 6 0.000000091 -0.000000615 -0.000000089 17 6 -0.000000328 0.000001668 0.000000464 18 6 0.000000274 -0.000001028 -0.000001323 19 6 0.000000070 -0.000000352 -0.000000063 20 6 -0.000000382 0.000001970 0.000000517 21 6 0.000000200 -0.000001529 0.000003377 22 6 0.000000473 -0.000002335 -0.000001721 23 6 -0.000000193 0.000000953 0.000000225 24 6 0.000000060 -0.000000414 -0.000001248 25 6 -0.000000153 0.000000222 0.000004391 26 6 0.000000256 -0.000001158 -0.000001450 27 6 -0.000000124 0.000000947 -0.000000788 28 6 0.000000178 -0.000000542 -0.000001342 29 6 -0.000000246 0.000001537 -0.000000582 30 6 -0.000000088 0.000000803 -0.000000882 31 6 -0.000000362 0.000001361 -0.000000621 32 1 0.000000249 -0.000001098 -0.000001664 33 1 0.000000170 -0.000001211 0.000001192 34 1 0.000000352 -0.000002037 0.000000853 35 1 -0.000000250 0.000001691 -0.000002026 36 1 -0.000000178 0.000001303 -0.000002296 37 1 -0.000000012 0.000000576 -0.000003360 38 1 -0.000000270 0.000001280 0.000001520 39 1 -0.000000468 0.000002447 0.000000675 40 1 0.000000216 -0.000001148 -0.000000273 41 1 -0.000000563 0.000002982 0.000000736 42 1 0.000000337 -0.000002453 0.000003111 43 1 0.000000625 -0.000003171 -0.000001858 44 1 -0.000000337 0.000001041 0.000005148 45 1 0.000000450 -0.000002204 -0.000001785 46 1 -0.000000257 0.000001512 -0.000000594 47 1 0.000000234 -0.000001148 -0.000001479 48 1 -0.000000472 0.000002584 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000022 Search for a local minimum. Step number 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 81 DE= 1.50D-11 DEPred=-1.71D-11 R=-8.77D-01 Trust test=-8.77D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00064 0.00213 0.00289 0.00341 0.00487 Eigenvalues --- 0.00541 0.00966 0.01278 0.01491 0.01518 Eigenvalues --- 0.01800 0.01860 0.01969 0.02054 0.02064 Eigenvalues --- 0.02125 0.02132 0.02151 0.02163 0.02178 Eigenvalues --- 0.02182 0.02190 0.02202 0.02218 0.02231 Eigenvalues --- 0.02241 0.02260 0.02267 0.02295 0.02468 Eigenvalues --- 0.02505 0.02698 0.02906 0.03763 0.04068 Eigenvalues --- 0.04734 0.04993 0.05433 0.05593 0.05688 Eigenvalues --- 0.05701 0.05830 0.06142 0.06659 0.06869 Eigenvalues --- 0.07357 0.08100 0.08524 0.09287 0.11908 Eigenvalues --- 0.13651 0.14622 0.15717 0.15971 0.15983 Eigenvalues --- 0.16000 0.16004 0.16004 0.16006 0.16008 Eigenvalues --- 0.16024 0.16092 0.16119 0.16803 0.17404 Eigenvalues --- 0.17827 0.18725 0.19686 0.21895 0.22230 Eigenvalues --- 0.22645 0.22737 0.23368 0.23732 0.24138 Eigenvalues --- 0.24222 0.24646 0.24848 0.24952 0.25013 Eigenvalues --- 0.25124 0.25809 0.25848 0.26280 0.26934 Eigenvalues --- 0.27670 0.28479 0.28854 0.29595 0.30578 Eigenvalues --- 0.32096 0.32849 0.33954 0.34428 0.34449 Eigenvalues --- 0.34519 0.34534 0.34748 0.34867 0.35218 Eigenvalues --- 0.35398 0.35433 0.35462 0.35483 0.35536 Eigenvalues --- 0.35576 0.35662 0.35707 0.36015 0.36017 Eigenvalues --- 0.36455 0.41101 0.41811 0.42104 0.42354 Eigenvalues --- 0.42903 0.43833 0.44924 0.45613 0.46390 Eigenvalues --- 0.46554 0.46705 0.47277 0.47458 0.47559 Eigenvalues --- 0.47695 0.48872 0.49414 0.50346 0.51726 Eigenvalues --- 0.53093 0.54115 0.55867 0.56726 0.60921 Eigenvalues --- 0.64207 0.66512 1.25878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.89655241D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67817 0.32183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 -0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 0.00000 -0.00000 0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 0.00000 1.89106 A36 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0.00000 0.00000 1.92764 A55 2.14421 0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 -0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 -0.00000 0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 -0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 -0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 -0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 -0.00000 0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 -0.00000 -0.00000 -0.00000 2.11010 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.965041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718969 2.571737 2 9 0 -3.568842 -1.114870 1.743981 3 9 0 -7.012119 -1.112370 -1.424076 4 8 0 -0.871095 0.270610 -1.266944 5 7 0 -2.118243 2.042416 0.710881 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809857 2.736458 -0.406738 8 7 0 -3.471553 3.764277 0.718454 9 7 0 8.643703 0.965873 -1.664659 10 6 0 -1.558202 -0.216470 -0.142144 11 6 0 -0.888704 -1.568577 0.262966 12 6 0 -1.428081 0.804228 1.013340 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805901 -2.525826 -0.929196 15 6 0 0.475537 -1.388873 0.874220 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518008 -0.261956 -1.770235 18 6 0 2.648906 -0.973437 1.062964 19 6 0 -5.305007 -1.120568 0.183589 20 6 0 -4.850697 -0.475121 -2.109714 21 6 0 -3.110340 2.667029 1.364992 22 6 0 2.401548 -1.319453 2.369134 23 6 0 -5.723649 -0.901296 -1.120645 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651652 3.756997 -0.358232 26 6 0 5.123767 -0.594158 1.256828 27 6 0 4.009816 -0.135939 -0.835960 28 6 0 6.332510 -0.201104 0.706610 29 6 0 5.213781 0.258829 -1.397576 30 6 0 6.385036 0.229464 -0.627709 31 6 0 7.630008 0.635305 -1.199668 32 1 0 -1.532181 -2.011898 1.029108 33 1 0 -0.368555 1.026910 1.163418 34 1 0 -1.846966 0.412235 1.940026 35 1 0 -0.149325 -2.116086 -1.698032 36 1 0 -1.796411 -2.689595 -1.361307 37 1 0 -0.407167 -3.491255 -0.606832 38 1 0 -1.060916 1.227211 -1.329408 39 1 0 -2.812356 0.062966 -2.526413 40 1 0 -5.990989 -1.455109 0.952549 41 1 0 -5.211083 -0.316731 -3.119858 42 1 0 -3.525290 2.297374 2.292394 43 1 0 3.084628 -1.357247 3.205623 44 1 0 -2.664883 4.518218 -1.126245 45 1 0 5.105338 -0.931651 2.287824 46 1 0 3.098893 -0.115137 -1.423496 47 1 0 7.238910 -0.227612 1.301976 48 1 0 5.253822 0.591353 -2.429472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801190 7 N 5.938623 4.748932 6.550724 2.775181 1.351247 8 N 7.163055 4.986708 6.395915 4.786428 2.190048 9 N 9.353604 12.848914 15.794990 9.548453 11.073464 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828397 6.106279 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143885 5.872008 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136476 5.195811 6.602813 25 C 7.080384 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721807 12.439273 6.561678 7.726338 27 C 4.975406 8.065387 11.080720 4.916739 6.685137 28 C 6.079799 9.997394 13.544347 7.483940 8.743491 29 C 6.293331 9.428198 12.302582 6.086290 7.834881 30 C 6.767833 10.320457 13.487715 7.284350 8.796839 31 C 8.192769 11.710783 14.747766 8.509188 10.032874 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281918 3.894370 7.443695 2.594455 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818353 4.601056 7.067699 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570783 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456308 6.131597 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188823 6.697113 44 H 8.014277 6.386472 7.119739 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056880 7.969438 46 H 4.904955 7.449233 10.160070 3.991755 6.035653 47 H 6.779534 10.853115 14.536368 8.521723 9.646696 48 H 7.116723 9.907993 12.424443 6.242512 8.143387 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611989 10.676809 12.660558 0.000000 10 C 3.230503 2.975420 4.499766 10.382430 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422986 1.547222 13 C 4.672471 3.426077 4.412438 11.827506 1.535093 14 C 3.026175 5.382613 7.027507 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926490 2.578010 17 C 5.501463 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983637 7.747558 6.865744 4.441288 19 C 6.852741 5.238436 5.244935 14.224477 3.868080 20 C 6.836809 4.739312 5.279496 13.578416 3.844316 21 C 6.047568 2.198887 1.323798 12.256844 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397401 5.390797 5.497436 14.498382 4.333290 24 C 2.453698 6.695433 8.589957 5.395712 5.549991 25 C 6.389805 1.323809 1.353345 11.708209 4.126835 26 C 3.743718 7.869917 9.652219 4.833087 6.837286 27 C 2.829702 6.504113 8.578973 4.834629 5.611657 28 C 4.878240 8.727368 10.575634 3.510892 7.936243 29 C 4.214942 7.513448 9.602124 3.512208 6.903751 30 C 5.072153 8.572637 10.557433 2.592130 7.970549 31 C 6.467045 9.703331 11.692490 1.163215 9.288007 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953904 2.732270 4.161703 9.445768 2.160033 34 H 4.058633 3.303134 3.920167 11.106503 2.194103 35 H 2.796799 5.288856 7.173234 9.317561 2.830948 36 H 4.063811 5.509395 6.984553 11.065733 2.767571 37 H 3.259724 6.386860 7.986839 10.144123 3.502147 38 H 3.784304 1.920953 4.054827 9.713923 1.934193 39 H 5.275004 3.556063 4.966227 11.523851 2.708455 40 H 7.583889 6.074435 5.800375 15.062707 4.730981 41 H 7.579307 5.315198 5.866280 13.989917 4.713850 42 H 6.400669 3.228130 2.152204 12.865285 4.014451 43 H 3.358708 7.332364 8.683291 7.747247 5.836505 44 H 7.092507 2.103195 2.149898 11.865629 4.960894 45 H 4.107477 8.278623 9.903420 5.634070 7.128744 46 H 2.448430 5.767253 7.925185 5.654349 4.831217 47 H 5.844944 9.673965 11.445073 3.492674 8.914863 48 H 4.844080 7.654312 9.803523 3.495211 7.231052 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173134 21 C 4.908206 2.534499 3.629880 6.126947 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146400 26 C 6.171472 6.703841 8.343152 6.608404 4.731174 27 C 5.220689 5.820184 7.063428 5.376931 4.121370 28 C 7.362930 7.831446 9.446997 7.683561 5.978547 29 C 6.583095 7.086911 8.333328 6.649079 5.506990 30 C 7.545432 8.004260 9.448408 7.706626 6.308485 31 C 8.919913 9.326034 10.747600 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947968 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358794 6.879182 8.610628 6.916167 4.862344 46 H 4.567009 5.222728 6.218398 4.615535 3.712667 47 H 8.302761 8.732968 10.430682 8.659036 6.875662 48 H 7.045931 7.519714 8.582968 6.977670 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820053 4.534111 4.997553 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245186 5.578933 5.080779 26 C 9.131360 9.162628 2.511249 10.497060 10.527949 27 C 8.120319 7.586626 2.481812 9.422043 8.958024 28 C 10.327248 10.157321 3.780532 11.685493 11.535636 29 C 9.441334 8.755241 3.761825 10.726030 10.116301 30 C 10.472351 9.980839 4.273642 11.795672 11.354932 31 C 11.817828 11.198611 5.702537 13.126732 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621677 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845912 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142318 3.846125 37 H 4.537178 4.632409 4.297349 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801581 7.094392 4.392809 5.368612 43 H 7.579189 8.339883 2.219944 8.920464 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538812 45 H 9.254307 9.553975 2.745193 10.622559 10.893548 46 H 7.358404 6.627606 2.668642 8.615053 7.987269 47 H 11.258206 11.187089 4.656342 12.625293 12.564215 48 H 9.781294 8.837858 4.629392 11.011250 10.165674 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808006 2.539193 9.807579 0.000000 25 C 2.089958 7.664443 5.631885 7.932284 0.000000 26 C 8.857063 3.028821 11.109147 1.403415 9.055281 27 C 7.962251 3.776222 9.767659 1.402980 7.730352 28 C 9.890756 4.412160 12.213931 2.425587 9.874999 29 C 9.095175 4.958602 11.002271 2.426154 8.670782 30 C 10.003736 5.219999 12.171354 2.803583 9.704526 31 C 11.227665 6.625271 13.442007 4.232498 10.778011 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645040 3.870572 34 H 2.647805 4.607901 5.110944 6.047224 4.137262 35 H 6.405304 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357780 7.591881 38 H 3.678724 5.670393 5.129835 5.621461 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943683 5.168472 8.197935 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223119 8.494811 1.081424 45 H 9.016622 2.732669 11.352777 2.165018 9.442241 46 H 7.353276 4.039889 8.862675 2.146716 7.014055 47 H 10.746622 5.072575 13.204200 3.408813 10.791507 48 H 9.416241 5.900277 11.155532 3.409577 8.764010 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520173 8.393513 33 H 5.727319 4.951753 6.827954 6.189597 7.032427 34 H 7.076066 6.504498 8.294657 7.811356 8.625110 35 H 6.233215 4.686428 7.173817 5.873109 7.024605 36 H 7.689886 6.364701 8.749184 7.605085 8.717519 37 H 6.515952 5.551611 7.614031 6.803195 7.744559 38 H 6.946676 5.273897 7.800525 6.349349 7.545202 39 H 8.816279 7.031304 9.703130 8.107497 9.392806 40 H 11.152203 10.244759 12.389578 11.576163 12.589718 41 H 11.226820 9.501256 12.161816 10.581840 11.873463 42 H 9.178210 8.513838 10.292391 9.702727 10.536499 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616574 8.142300 10.323973 8.960433 10.027112 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349523 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054066 2.475975 4.852740 4.878190 1.774342 38 H 8.712022 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539240 40 H 13.947524 4.494090 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806678 4.913064 3.585198 2.548466 6.840999 43 H 6.636063 5.145942 4.666828 5.390123 5.922848 44 H 11.003053 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841634 5.921465 7.089536 6.700853 46 H 4.598289 5.573133 4.474325 6.004408 3.824930 47 H 2.675034 8.954897 7.711455 9.130699 8.194658 48 H 2.675931 8.049132 6.686530 8.339412 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685721 43 H 6.815904 5.592981 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002541 6.731888 7.467780 9.319658 11.188630 46 H 5.531338 4.935338 4.372042 6.015896 9.490367 47 H 9.736091 8.529795 8.827673 10.759598 13.291317 48 H 7.849291 7.213632 6.441302 8.084047 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816732 4.166479 9.292096 0.000000 45 H 11.664034 9.214899 2.259813 10.086291 0.000000 46 H 8.483748 7.969181 4.792889 7.401178 4.297256 47 H 13.212226 11.100653 4.707229 11.247412 2.453507 48 H 10.526894 10.113325 6.344820 8.934459 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889524742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3521 804. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2256 2127. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000519 -0.000002606 -0.000001785 2 9 0.000000344 -0.000001882 -0.000000377 3 9 -0.000000275 0.000001217 0.000000248 4 8 -0.000000233 0.000001234 0.000000522 5 7 -0.000000028 -0.000000705 0.000002587 6 7 0.000000014 -0.000000251 -0.000001196 7 7 -0.000000117 0.000000335 0.000003182 8 7 0.000000023 -0.000000896 0.000004606 9 7 -0.000000386 0.000001882 -0.000000511 10 6 -0.000000041 0.000000065 0.000000185 11 6 0.000000101 -0.000000312 -0.000001333 12 6 0.000000184 -0.000001095 0.000001141 13 6 -0.000000110 0.000000369 0.000000162 14 6 -0.000000111 0.000000897 -0.000002316 15 6 0.000000252 -0.000000842 -0.000001444 16 6 0.000000171 -0.000000590 -0.000000095 17 6 -0.000000294 0.000001671 0.000000513 18 6 0.000000226 -0.000001016 -0.000001400 19 6 0.000000027 -0.000000357 -0.000000082 20 6 -0.000000375 0.000001975 0.000000494 21 6 0.000000213 -0.000001548 0.000003355 22 6 0.000000470 -0.000002347 -0.000001654 23 6 -0.000000132 0.000000948 0.000000278 24 6 0.000000133 -0.000000419 -0.000001194 25 6 -0.000000129 0.000000255 0.000004306 26 6 0.000000263 -0.000001136 -0.000001467 27 6 -0.000000175 0.000000930 -0.000000796 28 6 0.000000083 -0.000000573 -0.000001257 29 6 -0.000000274 0.000001531 -0.000000612 30 6 -0.000000128 0.000000785 -0.000000847 31 6 -0.000000119 0.000001439 -0.000000739 32 1 0.000000258 -0.000001115 -0.000001654 33 1 0.000000186 -0.000001204 0.000001197 34 1 0.000000347 -0.000002023 0.000000838 35 1 -0.000000257 0.000001686 -0.000002013 36 1 -0.000000172 0.000001302 -0.000002292 37 1 -0.000000012 0.000000577 -0.000003366 38 1 -0.000000278 0.000001296 0.000001522 39 1 -0.000000471 0.000002451 0.000000676 40 1 0.000000228 -0.000001152 -0.000000262 41 1 -0.000000571 0.000002984 0.000000730 42 1 0.000000363 -0.000002410 0.000003039 43 1 0.000000641 -0.000003169 -0.000001851 44 1 -0.000000340 0.000001061 0.000005136 45 1 0.000000449 -0.000002186 -0.000001796 46 1 -0.000000263 0.000001497 -0.000000606 47 1 0.000000260 -0.000001131 -0.000001472 48 1 -0.000000465 0.000002576 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000015 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 82 DE= 4.55D-13 DEPred=-3.97D-12 R=-1.15D-01 Trust test=-1.15D-01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00060 0.00150 0.00267 0.00336 0.00509 Eigenvalues --- 0.00567 0.00971 0.01277 0.01495 0.01517 Eigenvalues --- 0.01801 0.01935 0.01972 0.02056 0.02064 Eigenvalues --- 0.02125 0.02133 0.02160 0.02162 0.02177 Eigenvalues --- 0.02183 0.02191 0.02202 0.02220 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02469 Eigenvalues --- 0.02506 0.02704 0.02904 0.03855 0.04038 Eigenvalues --- 0.04819 0.04984 0.05434 0.05598 0.05686 Eigenvalues --- 0.05739 0.05869 0.06130 0.06664 0.06952 Eigenvalues --- 0.07382 0.08180 0.08509 0.09313 0.12300 Eigenvalues --- 0.14228 0.14733 0.15736 0.15972 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16026 0.16094 0.16123 0.16835 0.17384 Eigenvalues --- 0.17833 0.18845 0.19931 0.21900 0.22130 Eigenvalues --- 0.22697 0.22779 0.23404 0.23862 0.24088 Eigenvalues --- 0.24166 0.24651 0.24788 0.24947 0.25010 Eigenvalues --- 0.25135 0.25811 0.25850 0.26323 0.26896 Eigenvalues --- 0.27766 0.28373 0.28936 0.29602 0.30808 Eigenvalues --- 0.32112 0.32861 0.33589 0.34441 0.34486 Eigenvalues --- 0.34495 0.34544 0.34808 0.34927 0.35270 Eigenvalues --- 0.35398 0.35433 0.35458 0.35482 0.35536 Eigenvalues --- 0.35577 0.35664 0.35702 0.36020 0.36029 Eigenvalues --- 0.36257 0.41137 0.41821 0.42299 0.42392 Eigenvalues --- 0.42910 0.43936 0.44954 0.45629 0.46393 Eigenvalues --- 0.46624 0.46748 0.47298 0.47479 0.47567 Eigenvalues --- 0.47740 0.48851 0.49440 0.50350 0.52035 Eigenvalues --- 0.53103 0.54081 0.55916 0.56775 0.61144 Eigenvalues --- 0.64146 0.66040 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.49187861D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.96942018D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 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0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.689574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718952 2.571736 2 9 0 -3.568844 -1.114884 1.743974 3 9 0 -7.012114 -1.112373 -1.424091 4 8 0 -0.871095 0.270627 -1.266936 5 7 0 -2.118256 2.042415 0.710898 6 7 0 1.546821 -1.022797 0.238433 7 7 0 -1.809870 2.736465 -0.406716 8 7 0 -3.471575 3.764269 0.718479 9 7 0 8.643716 0.965835 -1.664672 10 6 0 -1.558203 -0.216463 -0.142140 11 6 0 -0.888701 -1.568571 0.262962 12 6 0 -1.428089 0.804227 1.013350 13 6 0 -3.036805 -0.461675 -0.473978 14 6 0 -0.805895 -2.525812 -0.929206 15 6 0 0.475539 -1.388866 0.874217 16 6 0 -3.968698 -0.894945 0.470482 17 6 0 -3.518006 -0.261945 -1.770236 18 6 0 2.648909 -0.973430 1.062963 19 6 0 -5.305005 -1.120577 0.183578 20 6 0 -4.850693 -0.475112 -2.109720 21 6 0 -3.110358 2.667018 1.365010 22 6 0 2.401547 -1.319438 2.369134 23 6 0 -5.723646 -0.901297 -1.120656 24 6 0 3.943674 -0.566210 0.497771 25 6 0 -2.651672 3.756999 -0.358205 26 6 0 5.123764 -0.594116 1.256839 27 6 0 4.009831 -0.135989 -0.835978 28 6 0 6.332508 -0.201071 0.706618 29 6 0 5.213798 0.258768 -1.397598 30 6 0 6.385045 0.229445 -0.627717 31 6 0 7.630019 0.635274 -1.199679 32 1 0 -1.532176 -2.011899 1.029101 33 1 0 -0.368564 1.026913 1.163432 34 1 0 -1.846975 0.412227 1.940033 35 1 0 -0.149321 -2.116066 -1.698040 36 1 0 -1.796404 -2.689583 -1.361317 37 1 0 -0.407157 -3.491242 -0.606848 38 1 0 -1.060920 1.227227 -1.329395 39 1 0 -2.812353 0.062986 -2.526410 40 1 0 -5.990988 -1.455126 0.952535 41 1 0 -5.211078 -0.316715 -3.119863 42 1 0 -3.525309 2.297354 2.292409 43 1 0 3.084627 -1.357231 3.205624 44 1 0 -2.664904 4.518226 -1.126213 45 1 0 5.105327 -0.931564 2.287850 46 1 0 3.098913 -0.115219 -1.423525 47 1 0 7.238903 -0.227546 1.301996 48 1 0 5.253846 0.591252 -2.429506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617018 4.273531 6.296785 0.000000 5 N 5.082204 3.624912 6.201670 2.933678 0.000000 6 N 2.562475 5.333401 8.719368 3.128162 4.801202 7 N 5.938611 4.748931 6.550721 2.775182 1.351247 8 N 7.163041 4.986706 6.395910 4.786429 2.190048 9 N 9.353605 12.848925 15.794994 9.548462 11.073500 10 C 3.865669 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367924 2.392393 3.840790 12 C 3.678650 2.966418 6.387160 2.407213 1.449454 13 C 5.018518 2.372564 4.138744 2.419783 2.918584 14 C 3.914551 4.095180 6.384346 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025206 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479945 17 C 6.259275 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256535 9.976978 4.400742 5.652002 19 C 6.534988 2.334336 2.344971 4.868162 4.520835 20 C 7.403644 4.111375 2.355404 4.135652 4.664766 21 C 5.965197 3.828395 6.106274 4.205250 1.342482 22 C 1.712683 6.006517 10.151278 5.143879 5.872003 23 C 7.496050 3.590946 1.340439 4.994202 5.001886 24 C 3.979873 7.634919 11.136478 5.195814 6.602829 25 C 7.080371 5.384757 6.622715 4.018835 2.089811 26 C 4.705028 8.721808 12.439273 6.561673 7.726331 27 C 4.975407 8.065401 11.080725 4.916757 6.685187 28 C 6.079800 9.997397 13.544347 7.483937 8.743493 29 C 6.293332 9.428213 12.302587 6.086307 7.834932 30 C 6.767834 10.320467 13.487718 7.284357 8.796867 31 C 8.192770 11.710793 14.747769 8.509197 10.032907 32 H 2.768925 2.337455 6.070998 3.304351 4.108796 33 H 3.281904 3.894370 7.443694 2.594454 2.073030 34 H 3.417217 2.309836 6.349835 3.355151 2.059582 35 H 4.381180 4.954085 6.941208 2.530437 5.193520 36 H 4.784086 3.906923 5.449326 3.102893 5.175854 37 H 3.818365 4.601055 7.067698 3.847416 5.940174 38 H 5.212747 4.606600 6.395264 0.977250 2.438296 39 H 6.468845 4.493978 4.498285 2.323333 3.857470 40 H 6.936273 2.570782 2.609316 5.841025 5.223909 41 H 8.359242 5.195278 2.598547 4.755393 5.459466 42 H 5.871459 3.456306 6.131593 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188816 6.697107 44 H 8.014264 6.386471 7.119734 4.612987 3.131045 45 H 4.436514 8.693138 12.674524 7.056867 7.969409 46 H 4.904956 7.449253 10.160078 3.991787 6.035727 47 H 6.779534 10.853115 14.536366 8.521716 9.646685 48 H 7.116724 9.908012 12.424451 6.242537 8.143458 6 7 8 9 10 6 N 0.000000 7 N 5.080910 0.000000 8 N 6.952031 2.254707 0.000000 9 N 7.611989 10.676846 12.660604 0.000000 10 C 3.230508 2.975420 4.499765 10.382440 0.000000 11 C 2.496044 4.453129 5.942887 10.050171 1.562221 12 C 3.576115 2.428145 3.608965 10.423011 1.547222 13 C 4.672474 3.426076 4.412435 11.827514 1.535093 14 C 3.026171 5.382613 7.027505 10.100874 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521879 4.314760 4.692218 12.926499 2.578009 17 C 5.501465 3.710442 4.733525 12.223995 2.548253 18 C 1.377274 5.983643 7.747566 6.865744 4.441290 19 C 6.852743 5.238434 5.244931 14.224484 3.868080 20 C 6.836810 4.739310 5.279491 13.578419 3.844316 21 C 6.047580 2.198887 1.323797 12.256885 3.604879 22 C 2.314830 6.472382 7.941177 7.775521 4.816915 23 C 7.397403 5.390794 5.497430 14.498386 4.333290 24 C 2.453698 6.695449 8.589975 5.395712 5.549996 25 C 6.389818 1.323809 1.353345 11.708255 4.126834 26 C 3.743720 7.869909 9.652212 4.833087 6.837283 27 C 2.829701 6.504167 8.579032 4.834629 5.611674 28 C 4.878241 8.727369 10.575637 3.510892 7.936243 29 C 4.214941 7.513504 9.602188 3.512208 6.903768 30 C 5.072153 8.572667 10.557470 2.592130 7.970558 31 C 6.467045 9.703366 11.692533 1.163215 9.288017 32 H 3.329219 4.968465 6.100972 10.939473 2.143845 33 H 2.953918 2.732270 4.161703 9.445797 2.160034 34 H 4.058643 3.303134 3.920166 11.106528 2.194103 35 H 2.796796 5.288856 7.173233 9.317549 2.830947 36 H 4.063807 5.509396 6.984550 11.065722 2.767571 37 H 3.259716 6.386861 7.986838 10.144102 3.502147 38 H 3.784310 1.920954 4.054828 9.713943 1.934193 39 H 5.275006 3.556061 4.966224 11.523855 2.708455 40 H 7.583892 6.074433 5.800371 15.062714 4.730981 41 H 7.579308 5.315195 5.866274 13.989919 4.713850 42 H 6.400681 3.228130 2.152204 12.865325 4.014451 43 H 3.358708 7.332357 8.683284 7.747250 5.836501 44 H 7.092519 2.103195 2.149898 11.865677 4.960894 45 H 4.107480 8.278592 9.903384 5.634070 7.128734 46 H 2.448427 5.767335 7.925271 5.654349 4.831245 47 H 5.844945 9.673952 11.445060 3.492675 8.914859 48 H 4.844078 7.654392 9.803613 3.495211 7.231076 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571332 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447969 5.911973 4.279521 2.220753 19 C 4.439678 4.407252 2.451788 4.843033 5.827835 20 C 4.745804 4.806714 2.442544 4.686083 6.173134 21 C 4.908205 2.534498 3.629878 6.126945 5.435966 22 C 3.914558 4.584126 6.196347 4.756267 2.439079 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940821 5.567742 7.048568 5.332420 3.584192 25 C 5.644077 3.478100 4.237800 6.573177 6.146400 26 C 6.171474 6.703836 8.343150 6.608411 4.731175 27 C 5.220687 5.820222 7.063441 5.376910 4.121369 28 C 7.362931 7.831448 9.446997 7.683563 5.978548 29 C 6.583093 7.086949 8.333340 6.649059 5.506989 30 C 7.545432 8.004282 9.448414 7.706617 6.308485 31 C 8.919912 9.326058 10.747608 9.012784 7.719117 32 H 1.094335 2.818093 2.631796 2.150944 2.107861 33 H 2.796056 1.093026 3.466485 4.146354 2.575295 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872406 2.130288 3.644010 4.947967 40 H 5.149924 5.091996 3.427693 5.618942 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621946 43 H 4.948865 5.462835 7.198154 5.796427 3.499114 44 H 6.491055 4.461079 5.036183 7.287880 6.982681 45 H 6.358798 6.879160 8.610621 6.916185 4.862347 46 H 4.567005 5.222785 6.218417 4.615500 3.712665 47 H 8.302763 8.732961 10.430679 8.659045 6.875663 48 H 7.045928 7.519765 8.582986 6.977639 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771539 4.309846 6.820061 4.534108 4.997549 22 C 6.660713 7.300259 1.373678 8.012937 8.565513 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804684 1.470268 9.270604 9.173233 25 C 4.905290 4.346985 7.245193 5.578929 5.080774 26 C 9.131359 9.162625 2.511250 10.497060 10.527947 27 C 8.120331 7.586635 2.481812 9.422053 8.958030 28 C 10.327249 10.157320 3.780533 11.685494 11.535634 29 C 9.441346 8.755250 3.761825 10.726040 10.116308 30 C 10.472358 9.980843 4.273642 11.795678 11.354935 31 C 11.817836 11.198616 5.702538 13.126738 12.563014 32 H 2.737934 3.852551 4.308252 3.967821 4.819385 33 H 4.139407 4.492944 3.621686 5.471771 5.749703 34 H 2.893094 4.124676 4.785631 4.170443 5.119589 35 H 4.558647 3.845908 4.093757 5.577863 4.996510 36 H 3.360814 3.004089 5.346318 4.142313 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906758 4.932453 5.080702 4.227203 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094401 4.392806 5.368608 43 H 7.579189 8.339880 2.219944 8.920465 9.591680 44 H 5.792386 4.898222 7.949049 6.362530 5.538807 45 H 9.254302 9.553969 2.745194 10.622556 10.893544 46 H 7.358421 6.627620 2.668642 8.615066 7.987279 47 H 11.258204 11.187085 4.656342 12.625291 12.564212 48 H 9.781311 8.837871 4.629392 11.011263 10.165683 21 22 23 24 25 21 C 0.000000 22 C 6.876132 0.000000 23 C 5.073527 8.852809 0.000000 24 C 7.808023 2.539194 9.807582 0.000000 25 C 2.089958 7.664438 5.631880 7.932302 0.000000 26 C 8.857056 3.028821 11.109146 1.403416 9.055272 27 C 7.962304 3.776224 9.767666 1.402980 7.730410 28 C 9.890760 4.412160 12.213930 2.425587 9.875001 29 C 9.095231 4.958604 11.002278 2.426154 8.670846 30 C 10.003769 5.220000 12.171358 2.803583 9.704561 31 C 11.227702 6.625273 13.442011 4.232498 10.778052 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201251 3.825258 6.132858 4.645056 3.870572 34 H 2.647805 4.607899 5.110943 6.047237 4.137262 35 H 6.405303 4.866565 5.734294 4.896555 6.523021 36 H 6.152439 5.780688 4.321933 6.396360 6.579980 37 H 7.008543 4.632712 5.936065 5.357772 7.591881 38 H 3.678724 5.670387 5.129834 5.621468 3.142205 39 H 4.691796 7.284381 3.373665 7.428692 4.286335 40 H 5.045814 8.512333 2.162479 9.984713 6.327347 41 H 5.781849 9.438570 2.145062 9.846776 5.547294 42 H 1.081159 6.943680 5.168468 8.197953 3.149533 43 H 7.613164 1.080621 9.823963 2.948923 8.471207 44 H 3.135537 8.483201 6.223115 8.494829 1.081424 45 H 9.016590 2.732668 11.352774 2.165018 9.442206 46 H 7.353354 4.039891 8.862685 2.146716 7.014143 47 H 10.746611 5.072575 13.204198 3.408813 10.791493 48 H 9.416319 5.900278 11.155542 3.409577 8.764100 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140960 8.076902 7.520170 8.393512 33 H 5.727314 4.951800 6.827957 6.189643 7.032453 34 H 7.076063 6.504533 8.294660 7.811391 8.625131 35 H 6.233223 4.686406 7.173821 5.873087 7.024596 36 H 7.689893 6.364683 8.749187 7.605066 8.717511 37 H 6.515961 5.551576 7.614033 6.803160 7.744543 38 H 6.946668 5.273929 7.800523 6.349381 7.545217 39 H 8.816275 7.031312 9.703128 8.107506 9.392809 40 H 11.152203 10.244768 12.389580 11.576173 12.589724 41 H 11.226817 9.501261 12.161814 10.581844 11.873464 42 H 9.178205 8.513888 10.292396 9.702781 10.536531 43 H 2.922018 4.322266 4.257989 5.323014 5.301396 44 H 9.616565 8.142361 10.323975 8.960501 10.027149 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793916 0.000000 33 H 8.349551 3.256750 0.000000 34 H 9.986038 2.608693 1.779508 0.000000 35 H 8.266582 3.059483 4.256103 4.744457 0.000000 36 H 9.996912 2.498633 4.714385 4.530198 1.776284 37 H 9.054048 2.475975 4.852742 4.878191 1.774342 38 H 8.712040 4.034417 2.594931 3.459952 3.484898 39 H 10.541862 4.311109 4.529481 4.582908 3.539237 40 H 13.947531 4.494092 6.149524 4.651344 6.448834 41 H 13.018724 5.798437 6.603173 6.119730 5.557034 42 H 11.806715 4.913063 3.585198 2.548466 6.840998 43 H 6.636065 5.145942 4.666821 5.390120 5.922853 44 H 11.003097 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841638 5.921438 7.089517 6.700872 46 H 4.598290 5.573128 4.474395 6.004459 3.824889 47 H 2.675034 8.954898 7.711447 9.130693 8.194668 48 H 2.675932 8.049127 6.686591 8.339459 6.087597 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419880 0.000000 40 H 4.946951 6.144641 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776332 2.500048 4.299844 42 H 6.419374 7.185848 4.509529 5.359266 4.685717 43 H 6.815907 5.592987 6.665687 8.345515 9.351619 44 H 7.263750 8.337789 3.666705 4.672415 7.145975 45 H 8.002558 6.731916 7.467759 9.319650 11.188627 46 H 5.531307 4.935283 4.372097 6.015911 9.490380 47 H 9.736099 8.529808 8.827663 10.759593 13.291316 48 H 7.849263 7.213584 6.441349 8.084060 11.919402 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483949 7.607969 0.000000 44 H 5.816726 4.166479 9.292089 0.000000 45 H 11.664030 9.214869 2.259808 10.086254 0.000000 46 H 8.483756 7.969253 4.792893 7.401270 4.297257 47 H 13.212222 11.100643 4.707228 11.247397 2.453507 48 H 10.526901 10.113398 6.344824 8.934557 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3885935781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2402 722. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000575 -0.000002555 -0.000001786 2 9 0.000000367 -0.000001885 -0.000000384 3 9 -0.000000159 0.000001228 0.000000292 4 8 -0.000000314 0.000001273 0.000000519 5 7 0.000000391 -0.000000911 0.000002242 6 7 0.000000244 -0.000000126 -0.000001331 7 7 -0.000000368 0.000000342 0.000003412 8 7 -0.000000132 -0.000000521 0.000004366 9 7 -0.000000254 0.000001929 -0.000000565 10 6 0.000000039 0.000000149 0.000000124 11 6 0.000000090 -0.000000322 -0.000001329 12 6 0.000000077 -0.000000987 0.000001238 13 6 0.000000008 0.000000361 0.000000232 14 6 -0.000000082 0.000000884 -0.000002290 15 6 0.000000025 -0.000001010 -0.000001288 16 6 0.000000035 -0.000000631 -0.000000042 17 6 -0.000000373 0.000001658 0.000000394 18 6 0.000000299 -0.000001023 -0.000001260 19 6 0.000000119 -0.000000354 -0.000000019 20 6 -0.000000358 0.000001975 0.000000526 21 6 0.000000242 -0.000001576 0.000003425 22 6 0.000000488 -0.000002353 -0.000001813 23 6 -0.000000268 0.000000957 0.000000153 24 6 0.000000034 -0.000000408 -0.000001263 25 6 -0.000000029 0.000000139 0.000004370 26 6 0.000000114 -0.000001201 -0.000001434 27 6 -0.000000125 0.000000916 -0.000000684 28 6 0.000000249 -0.000000598 -0.000001157 29 6 -0.000000445 0.000001556 -0.000000722 30 6 -0.000000205 0.000000772 -0.000000843 31 6 -0.000000154 0.000001434 -0.000000718 32 1 0.000000216 -0.000001081 -0.000001665 33 1 0.000000167 -0.000001224 0.000001184 34 1 0.000000371 -0.000002051 0.000000862 35 1 -0.000000242 0.000001695 -0.000002040 36 1 -0.000000184 0.000001302 -0.000002301 37 1 -0.000000012 0.000000580 -0.000003347 38 1 -0.000000253 0.000001233 0.000001537 39 1 -0.000000470 0.000002445 0.000000673 40 1 0.000000195 -0.000001145 -0.000000284 41 1 -0.000000556 0.000002978 0.000000746 42 1 0.000000319 -0.000002488 0.000003168 43 1 0.000000593 -0.000003184 -0.000001880 44 1 -0.000000346 0.000001038 0.000005158 45 1 0.000000467 -0.000002200 -0.000001818 46 1 -0.000000232 0.000001530 -0.000000589 47 1 0.000000274 -0.000001147 -0.000001491 48 1 -0.000000440 0.000002608 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000054 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= -1.05D-11 DEPred=-2.69D-12 R= 3.89D+00 Trust test= 3.89D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00062 0.00229 0.00251 0.00341 0.00492 Eigenvalues --- 0.00566 0.00975 0.01266 0.01490 0.01522 Eigenvalues --- 0.01802 0.01926 0.01969 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02157 0.02162 0.02178 Eigenvalues --- 0.02183 0.02191 0.02202 0.02222 0.02232 Eigenvalues --- 0.02242 0.02260 0.02268 0.02295 0.02468 Eigenvalues --- 0.02506 0.02706 0.02904 0.03880 0.04287 Eigenvalues --- 0.04771 0.04980 0.05422 0.05594 0.05678 Eigenvalues --- 0.05714 0.05895 0.06123 0.06652 0.06969 Eigenvalues --- 0.07431 0.08180 0.08448 0.09312 0.12154 Eigenvalues --- 0.13838 0.14710 0.15740 0.15973 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16030 0.16092 0.16122 0.16896 0.17284 Eigenvalues --- 0.17798 0.18806 0.20219 0.21791 0.22063 Eigenvalues --- 0.22631 0.22718 0.23411 0.23755 0.24107 Eigenvalues --- 0.24146 0.24654 0.24794 0.24950 0.25013 Eigenvalues --- 0.25176 0.25806 0.25843 0.26216 0.26851 Eigenvalues --- 0.27809 0.28381 0.29212 0.29577 0.30875 Eigenvalues --- 0.32061 0.32836 0.33368 0.34440 0.34464 Eigenvalues --- 0.34497 0.34551 0.34838 0.34989 0.35321 Eigenvalues --- 0.35397 0.35434 0.35460 0.35481 0.35528 Eigenvalues --- 0.35577 0.35619 0.35695 0.36007 0.36105 Eigenvalues --- 0.36183 0.41033 0.41756 0.42274 0.42392 Eigenvalues --- 0.42909 0.43812 0.44963 0.45605 0.46381 Eigenvalues --- 0.46653 0.46699 0.47323 0.47483 0.47587 Eigenvalues --- 0.47742 0.48836 0.49371 0.50166 0.52209 Eigenvalues --- 0.53090 0.53960 0.55884 0.56723 0.61285 Eigenvalues --- 0.64344 0.65994 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.36796753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14852 0.85148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 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0.00000 1.92764 A55 2.14421 -0.00000 -0.00000 0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 0.00000 2.21131 A57 1.92308 0.00000 -0.00000 0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A62 2.12860 0.00000 -0.00000 0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 0.00000 2.00263 A67 2.12281 -0.00000 -0.00000 0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 0.00000 2.15773 A69 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10118 0.00000 -0.00000 -0.00000 -0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11010 0.00000 -0.00000 0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 0.00000 2.09998 A75 2.09158 -0.00000 -0.00000 0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 -0.00000 0.00000 2.09229 A78 2.09125 -0.00000 -0.00000 0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A80 2.09198 -0.00000 -0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A82 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A84 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 -0.00000 0.00000 -0.00000 0.00663 D2 3.12085 -0.00000 -0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D4 3.13372 0.00000 -0.00000 0.00000 -0.00000 3.13372 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11229 D9 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 -0.00000 -0.00000 -0.98498 D11 1.10104 -0.00000 0.00000 -0.00000 -0.00000 1.10104 D12 -3.12288 0.00000 0.00000 -0.00000 -0.00000 -3.12288 D13 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 D14 -2.07607 -0.00000 0.00000 -0.00000 -0.00000 -2.07607 D15 -0.01680 0.00000 0.00000 -0.00000 -0.00000 -0.01680 D16 -0.00444 0.00000 0.00000 -0.00000 0.00000 -0.00444 D17 -3.13911 -0.00000 -0.00000 0.00000 -0.00000 -3.13911 D18 -3.11348 0.00000 -0.00000 0.00000 0.00000 -3.11348 D19 0.03504 0.00000 -0.00000 0.00000 0.00000 0.03504 D20 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 0.00000 -0.00000 -0.00000 -0.00000 0.00375 D23 -3.13434 0.00000 0.00000 -0.00000 0.00000 -3.13433 D24 0.00554 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.848069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718963 2.571737 2 9 0 -3.568843 -1.114874 1.743980 3 9 0 -7.012117 -1.112372 -1.424081 4 8 0 -0.871095 0.270615 -1.266941 5 7 0 -2.118247 2.042417 0.710885 6 7 0 1.546818 -1.022799 0.238436 7 7 0 -1.809860 2.736461 -0.406732 8 7 0 -3.471561 3.764275 0.718459 9 7 0 8.643706 0.965862 -1.664663 10 6 0 -1.558202 -0.216468 -0.142142 11 6 0 -0.888703 -1.568575 0.262966 12 6 0 -1.428083 0.804228 1.013343 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805899 -2.525822 -0.929197 15 6 0 0.475538 -1.388870 0.874220 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518007 -0.261954 -1.770235 18 6 0 2.648907 -0.973435 1.062964 19 6 0 -5.305006 -1.120571 0.183586 20 6 0 -4.850696 -0.475120 -2.109716 21 6 0 -3.110346 2.667026 1.364995 22 6 0 2.401548 -1.319448 2.369134 23 6 0 -5.723648 -0.901297 -1.120648 24 6 0 3.943671 -0.566211 0.497773 25 6 0 -2.651658 3.756997 -0.358226 26 6 0 5.123767 -0.594152 1.256829 27 6 0 4.009819 -0.135948 -0.835963 28 6 0 6.332511 -0.201100 0.706610 29 6 0 5.213785 0.258817 -1.397581 30 6 0 6.385038 0.229459 -0.627712 31 6 0 7.630011 0.635296 -1.199672 32 1 0 -1.532179 -2.011898 1.029107 33 1 0 -0.368558 1.026912 1.163422 34 1 0 -1.846969 0.412234 1.940028 35 1 0 -0.149324 -2.116081 -1.698033 36 1 0 -1.796409 -2.689592 -1.361307 37 1 0 -0.407163 -3.491251 -0.606834 38 1 0 -1.060916 1.227215 -1.329404 39 1 0 -2.812355 0.062971 -2.526412 40 1 0 -5.990989 -1.455114 0.952545 41 1 0 -5.211081 -0.316728 -3.119860 42 1 0 -3.525298 2.297368 2.292396 43 1 0 3.084629 -1.357241 3.205624 44 1 0 -2.664888 4.518220 -1.126238 45 1 0 5.105337 -0.931637 2.287828 46 1 0 3.098896 -0.115150 -1.423501 47 1 0 7.238910 -0.227603 1.301978 48 1 0 5.253827 0.591334 -2.429479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801193 7 N 5.938620 4.748933 6.550724 2.775182 1.351247 8 N 7.163052 4.986707 6.395913 4.786428 2.190048 9 N 9.353604 12.848917 15.794991 9.548455 11.073475 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678659 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994201 5.001887 24 C 3.979873 7.634915 11.136476 5.195812 6.602818 25 C 7.080381 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561678 7.726340 27 C 4.975406 8.065391 11.080721 4.916743 6.685149 28 C 6.079799 9.997396 13.544347 7.483940 8.743494 29 C 6.293331 9.428202 12.302583 6.086294 7.834893 30 C 6.767833 10.320461 13.487716 7.284352 8.796847 31 C 8.192770 11.710786 14.747766 8.509190 10.032884 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281914 3.894370 7.443695 2.594455 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941210 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102892 5.175855 37 H 3.818356 4.601056 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871470 3.456306 6.131593 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188821 6.697112 44 H 8.014274 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693144 12.674526 7.056878 7.969436 46 H 4.904955 7.449237 10.160071 3.991761 6.035668 47 H 6.779534 10.853117 14.536368 8.521722 9.646698 48 H 7.116723 9.907997 12.424444 6.242517 8.143403 6 7 8 9 10 6 N 0.000000 7 N 5.080902 0.000000 8 N 6.952023 2.254707 0.000000 9 N 7.611989 10.676819 12.660572 0.000000 10 C 3.230505 2.975420 4.499765 10.382433 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576108 2.428145 3.608965 10.422993 1.547222 13 C 4.672472 3.426078 4.412436 11.827509 1.535093 14 C 3.026174 5.382613 7.027506 10.100882 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692219 12.926493 2.578010 17 C 5.501464 3.710444 4.733526 12.223991 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852741 5.238436 5.244933 14.224479 3.868080 20 C 6.836809 4.739312 5.279493 13.578416 3.844316 21 C 6.047571 2.198887 1.323798 12.256857 3.604879 22 C 2.314830 6.472386 7.941182 7.775519 4.816918 23 C 7.397402 5.390797 5.497433 14.498383 4.333290 24 C 2.453697 6.695438 8.589963 5.395712 5.549993 25 C 6.389809 1.323809 1.353345 11.708222 4.126834 26 C 3.743718 7.869918 9.652222 4.833087 6.837286 27 C 2.829702 6.504125 8.578987 4.834629 5.611661 28 C 4.878240 8.727370 10.575640 3.510892 7.936244 29 C 4.214942 7.513460 9.602139 3.512208 6.903755 30 C 5.072153 8.572645 10.557445 2.592130 7.970552 31 C 6.467045 9.703340 11.692503 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939474 2.143845 33 H 2.953909 2.732269 4.161704 9.445777 2.160033 34 H 4.058636 3.303134 3.920167 11.106511 2.194103 35 H 2.796798 5.288856 7.173233 9.317558 2.830947 36 H 4.063810 5.509396 6.984551 11.065730 2.767571 37 H 3.259721 6.386861 7.986838 10.144117 3.502147 38 H 3.784305 1.920954 4.054827 9.713928 1.934193 39 H 5.275004 3.556063 4.966224 11.523852 2.708455 40 H 7.583890 6.074436 5.800373 15.062709 4.730981 41 H 7.579307 5.315198 5.866277 13.989917 4.713850 42 H 6.400673 3.228130 2.152204 12.865298 4.014450 43 H 3.358708 7.332362 8.683291 7.747248 5.836504 44 H 7.092510 2.103195 2.149898 11.865642 4.960894 45 H 4.107478 8.278619 9.903417 5.634070 7.128743 46 H 2.448430 5.767269 7.925203 5.654349 4.831223 47 H 5.844944 9.673965 11.445076 3.492674 8.914864 48 H 4.844080 7.654328 9.803543 3.495211 7.231057 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567734 7.048565 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703842 8.343152 6.608404 4.731174 27 C 5.220688 5.820193 7.063431 5.376926 4.121370 28 C 7.362930 7.831449 9.446998 7.683560 5.978547 29 C 6.583095 7.086920 8.333331 6.649075 5.506990 30 C 7.545432 8.004267 9.448409 7.706624 6.308485 31 C 8.919913 9.326041 10.747602 9.012791 7.719117 32 H 1.094335 2.818094 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358795 6.879180 8.610628 6.916169 4.862344 46 H 4.567008 5.222740 6.218401 4.615529 3.712667 47 H 8.302762 8.732970 10.430683 8.659037 6.875662 48 H 7.045931 7.519725 8.582972 6.977663 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309846 6.820057 4.534109 4.997550 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245188 5.578932 5.080777 26 C 9.131361 9.162627 2.511249 10.497061 10.527949 27 C 8.120322 7.586627 2.481812 9.422045 8.958025 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441337 8.755242 3.761825 10.726032 10.116302 30 C 10.472353 9.980839 4.273642 11.795674 11.354932 31 C 11.817831 11.198612 5.702537 13.126734 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621681 5.471772 5.749704 34 H 2.893094 4.124676 4.785627 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142316 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094396 4.392806 5.368609 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898225 7.949044 6.362533 5.538811 45 H 9.254307 9.553974 2.745193 10.622560 10.893548 46 H 7.358408 6.627608 2.668642 8.615055 7.987270 47 H 11.258206 11.187088 4.656342 12.625293 12.564215 48 H 9.781298 8.837860 4.629392 11.011252 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808012 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932290 0.000000 26 C 8.857066 3.028821 11.109147 1.403415 9.055282 27 C 7.962263 3.776223 9.767660 1.402980 7.730364 28 C 9.890762 4.412160 12.213931 2.425587 9.875003 29 C 9.095189 4.958602 11.002272 2.426154 8.670796 30 C 10.003746 5.219999 12.171355 2.803583 9.704536 31 C 11.227676 6.625272 13.442008 4.232498 10.778022 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201252 3.825262 6.132859 4.645045 3.870572 34 H 2.647805 4.607901 5.110943 6.047228 4.137262 35 H 6.405303 4.866562 5.734296 4.896557 6.523021 36 H 6.152440 5.780686 4.321935 6.396362 6.579980 37 H 7.008543 4.632707 5.936066 5.357777 7.591881 38 H 3.678724 5.670391 5.129835 5.621463 3.142204 39 H 4.691796 7.284383 3.373665 7.428691 4.286337 40 H 5.045815 8.512333 2.162479 9.984710 6.327350 41 H 5.781851 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943684 5.168469 8.197942 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471213 44 H 3.135537 8.483205 6.223119 8.494816 1.081424 45 H 9.016620 2.732669 11.352777 2.165018 9.442238 46 H 7.353292 4.039890 8.862677 2.146716 7.014072 47 H 10.746626 5.072575 13.204200 3.408813 10.791508 48 H 9.416258 5.900277 11.155534 3.409577 8.764029 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727321 4.951764 6.827958 6.189608 7.032435 34 H 7.076068 6.504507 8.294660 7.811365 8.625117 35 H 6.233216 4.686424 7.173817 5.873104 7.024603 36 H 7.689886 6.364697 8.749183 7.605081 8.717517 37 H 6.515951 5.551603 7.614029 6.803187 7.744554 38 H 6.946675 5.273903 7.800526 6.349356 7.545206 39 H 8.816278 7.031305 9.703130 8.107498 9.392807 40 H 11.152204 10.244761 12.389579 11.576166 12.589720 41 H 11.226819 9.501256 12.161815 10.581840 11.873462 42 H 9.178214 8.513851 10.292398 9.702741 10.536510 43 H 2.922019 4.322264 4.257989 5.323011 5.301394 44 H 9.616575 8.142313 10.323977 8.960448 10.027122 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349531 3.256750 0.000000 34 H 9.986022 2.608694 1.779508 0.000000 35 H 8.266589 3.059483 4.256101 4.744456 0.000000 36 H 9.996920 2.498634 4.714385 4.530199 1.776284 37 H 9.054061 2.475975 4.852741 4.878191 1.774342 38 H 8.712027 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311108 4.529481 4.582908 3.539239 40 H 13.947526 4.494091 6.149525 4.651345 6.448836 41 H 13.018722 5.798435 6.603174 6.119731 5.557036 42 H 11.806690 4.913063 3.585199 2.548466 6.840998 43 H 6.636063 5.145942 4.666826 5.390124 5.922850 44 H 11.003065 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841634 5.921463 7.089535 6.700855 46 H 4.598290 5.573132 4.474339 6.004419 3.824922 47 H 2.675034 8.954897 7.711457 9.130701 8.194659 48 H 2.675932 8.049131 6.686544 8.339423 6.087623 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185848 4.509528 5.359266 4.685718 43 H 6.815904 5.592982 6.665691 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145978 45 H 8.002543 6.731891 7.467776 9.319656 11.188631 46 H 5.531332 4.935327 4.372052 6.015898 9.490370 47 H 9.736091 8.529795 8.827672 10.759597 13.291317 48 H 7.849286 7.213622 6.441311 8.084049 11.919392 41 42 43 44 45 41 H 0.000000 42 H 6.242426 0.000000 43 H 10.483950 7.607975 0.000000 44 H 5.816730 4.166479 9.292094 0.000000 45 H 11.664034 9.214898 2.259812 10.086287 0.000000 46 H 8.483749 7.969196 4.792890 7.401196 4.297257 47 H 13.212225 11.100657 4.707229 11.247413 2.453507 48 H 10.526894 10.113342 6.344821 8.934479 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888433582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3487 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2432 766. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000506 -0.000002604 -0.000001781 2 9 0.000000357 -0.000001880 -0.000000375 3 9 -0.000000244 0.000001218 0.000000260 4 8 -0.000000228 0.000001229 0.000000524 5 7 -0.000000010 -0.000000803 0.000002659 6 7 0.000000052 -0.000000230 -0.000001210 7 7 -0.000000091 0.000000322 0.000003127 8 7 0.000000051 -0.000000921 0.000004586 9 7 -0.000000366 0.000001887 -0.000000519 10 6 -0.000000041 0.000000058 0.000000164 11 6 0.000000081 -0.000000305 -0.000001323 12 6 0.000000182 -0.000001106 0.000001155 13 6 -0.000000095 0.000000374 0.000000176 14 6 -0.000000097 0.000000893 -0.000002314 15 6 0.000000247 -0.000000882 -0.000001420 16 6 0.000000121 -0.000000600 -0.000000108 17 6 -0.000000295 0.000001666 0.000000511 18 6 0.000000188 -0.000001016 -0.000001438 19 6 0.000000082 -0.000000356 -0.000000045 20 6 -0.000000374 0.000001976 0.000000497 21 6 0.000000190 -0.000001450 0.000003313 22 6 0.000000481 -0.000002348 -0.000001656 23 6 -0.000000178 0.000000950 0.000000246 24 6 0.000000140 -0.000000415 -0.000001188 25 6 -0.000000219 0.000000336 0.000004368 26 6 0.000000260 -0.000001138 -0.000001463 27 6 -0.000000166 0.000000930 -0.000000800 28 6 0.000000117 -0.000000569 -0.000001247 29 6 -0.000000278 0.000001530 -0.000000635 30 6 -0.000000157 0.000000775 -0.000000834 31 6 -0.000000144 0.000001435 -0.000000725 32 1 0.000000253 -0.000001099 -0.000001661 33 1 0.000000193 -0.000001201 0.000001195 34 1 0.000000351 -0.000002028 0.000000841 35 1 -0.000000256 0.000001686 -0.000002015 36 1 -0.000000171 0.000001303 -0.000002292 37 1 -0.000000015 0.000000582 -0.000003360 38 1 -0.000000280 0.000001302 0.000001522 39 1 -0.000000472 0.000002452 0.000000671 40 1 0.000000216 -0.000001151 -0.000000275 41 1 -0.000000572 0.000002984 0.000000727 42 1 0.000000381 -0.000002420 0.000003019 43 1 0.000000643 -0.000003170 -0.000001840 44 1 -0.000000327 0.000001038 0.000005140 45 1 0.000000448 -0.000002179 -0.000001795 46 1 -0.000000258 0.000001495 -0.000000602 47 1 0.000000254 -0.000001123 -0.000001481 48 1 -0.000000458 0.000002574 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001398 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 0.000000017 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 84 DE= 1.23D-11 DEPred=-1.85D-11 R=-6.64D-01 Trust test=-6.64D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00059 0.00184 0.00267 0.00340 0.00501 Eigenvalues --- 0.00568 0.00974 0.01271 0.01496 0.01511 Eigenvalues --- 0.01800 0.01939 0.01968 0.02056 0.02064 Eigenvalues --- 0.02125 0.02133 0.02162 0.02163 0.02177 Eigenvalues --- 0.02184 0.02191 0.02203 0.02224 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02293 0.02472 Eigenvalues --- 0.02506 0.02708 0.02909 0.03881 0.04293 Eigenvalues --- 0.04874 0.04971 0.05433 0.05600 0.05680 Eigenvalues --- 0.05727 0.05880 0.06119 0.06667 0.06946 Eigenvalues --- 0.07446 0.08188 0.08502 0.09318 0.12341 Eigenvalues --- 0.14479 0.14986 0.15716 0.15952 0.15981 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16009 Eigenvalues --- 0.16016 0.16085 0.16129 0.16820 0.17436 Eigenvalues --- 0.17831 0.18825 0.20013 0.21910 0.22127 Eigenvalues --- 0.22692 0.22864 0.23391 0.23892 0.24041 Eigenvalues --- 0.24171 0.24657 0.24747 0.24952 0.25000 Eigenvalues --- 0.25179 0.25810 0.25829 0.26342 0.26909 Eigenvalues --- 0.27762 0.28407 0.29037 0.29585 0.30931 Eigenvalues --- 0.32375 0.32754 0.33137 0.34440 0.34473 Eigenvalues --- 0.34500 0.34552 0.34828 0.34948 0.35351 Eigenvalues --- 0.35401 0.35433 0.35444 0.35482 0.35540 Eigenvalues --- 0.35578 0.35661 0.35722 0.36003 0.36034 Eigenvalues --- 0.36261 0.40950 0.41765 0.42294 0.42487 Eigenvalues --- 0.42915 0.44030 0.44969 0.45628 0.46380 Eigenvalues --- 0.46595 0.46699 0.47307 0.47446 0.47586 Eigenvalues --- 0.47729 0.48887 0.49405 0.50248 0.52276 Eigenvalues --- 0.53109 0.54096 0.55932 0.56761 0.60906 Eigenvalues --- 0.64335 0.65918 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.44415413D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74325 0.25675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 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1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 0.00000 1.92308 A58 2.10643 0.00000 -0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 -0.00000 0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 -0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.426419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718967 2.571735 2 9 0 -3.568842 -1.114874 1.743979 3 9 0 -7.012118 -1.112370 -1.424079 4 8 0 -0.871095 0.270615 -1.266942 5 7 0 -2.118246 2.042416 0.710886 6 7 0 1.546818 -1.022799 0.238435 7 7 0 -1.809860 2.736460 -0.406732 8 7 0 -3.471558 3.764275 0.718462 9 7 0 8.643706 0.965865 -1.664661 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568576 0.262964 12 6 0 -1.428082 0.804227 1.013342 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805900 -2.525822 -0.929200 15 6 0 0.475537 -1.388872 0.874218 16 6 0 -3.968698 -0.894940 0.470487 17 6 0 -3.518008 -0.261952 -1.770235 18 6 0 2.648906 -0.973436 1.062964 19 6 0 -5.305006 -1.120570 0.183587 20 6 0 -4.850697 -0.475118 -2.109715 21 6 0 -3.110343 2.667026 1.364997 22 6 0 2.401547 -1.319451 2.369133 23 6 0 -5.723649 -0.901295 -1.120647 24 6 0 3.943671 -0.566211 0.497773 25 6 0 -2.651657 3.756997 -0.358224 26 6 0 5.123765 -0.594142 1.256832 27 6 0 4.009821 -0.135957 -0.835966 28 6 0 6.332508 -0.201090 0.706614 29 6 0 5.213786 0.258809 -1.397583 30 6 0 6.385038 0.229460 -0.627711 31 6 0 7.630011 0.635298 -1.199670 32 1 0 -1.532180 -2.011899 1.029105 33 1 0 -0.368556 1.026910 1.163421 34 1 0 -1.846968 0.412232 1.940028 35 1 0 -0.149325 -2.116081 -1.698036 36 1 0 -1.796409 -2.689592 -1.361311 37 1 0 -0.407165 -3.491252 -0.606838 38 1 0 -1.060917 1.227215 -1.329405 39 1 0 -2.812356 0.062972 -2.526412 40 1 0 -5.990989 -1.455113 0.952546 41 1 0 -5.211083 -0.316726 -3.119858 42 1 0 -3.525294 2.297368 2.292399 43 1 0 3.084628 -1.357247 3.205623 44 1 0 -2.664887 4.518220 -1.126236 45 1 0 5.105333 -0.931620 2.287834 46 1 0 3.098899 -0.115166 -1.423506 47 1 0 7.238906 -0.227586 1.301985 48 1 0 5.253830 0.591319 -2.429483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801192 7 N 5.938621 4.748932 6.550723 2.775182 1.351247 8 N 7.163052 4.986707 6.395914 4.786428 2.190048 9 N 9.353605 12.848916 15.794992 9.548456 11.073473 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256532 9.976978 4.400743 5.651996 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828396 6.106277 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143884 5.872007 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634914 11.136477 5.195812 6.602816 25 C 7.080381 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721806 12.439273 6.561676 7.726333 27 C 4.975406 8.065391 11.080722 4.916745 6.685152 28 C 6.079800 9.997393 13.544347 7.483939 8.743488 29 C 6.293331 9.428202 12.302584 6.086295 7.834895 30 C 6.767833 10.320459 13.487717 7.284352 8.796845 31 C 8.192770 11.710785 14.747767 8.509191 10.032881 32 H 2.768924 2.337454 6.070996 3.304351 4.108796 33 H 3.281916 3.894370 7.443694 2.594454 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941212 2.530437 5.193520 36 H 4.784082 3.906927 5.449329 3.102891 5.175855 37 H 3.818356 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871469 3.456307 6.131595 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188822 6.697112 44 H 8.014275 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693140 12.674525 7.056876 7.969425 46 H 4.904955 7.449239 10.160073 3.991766 6.035676 47 H 6.779534 10.853114 14.536367 8.521721 9.646689 48 H 7.116723 9.907998 12.424447 6.242520 8.143408 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676817 12.660569 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422991 1.547222 13 C 4.672472 3.426077 4.412437 11.827509 1.535093 14 C 3.026174 5.382613 7.027506 10.100883 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926492 2.578010 17 C 5.501464 3.710443 4.733527 12.223992 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441289 19 C 6.852741 5.238435 5.244934 14.224479 3.868080 20 C 6.836809 4.739312 5.279494 13.578418 3.844316 21 C 6.047570 2.198887 1.323798 12.256853 3.604879 22 C 2.314830 6.472387 7.941181 7.775520 4.816918 23 C 7.397402 5.390796 5.497434 14.498384 4.333290 24 C 2.453698 6.695437 8.589960 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708220 4.126834 26 C 3.743719 7.869912 9.652213 4.833087 6.837284 27 C 2.829702 6.504129 8.578990 4.834629 5.611662 28 C 4.878240 8.727365 10.575631 3.510892 7.936242 29 C 4.214942 7.513464 9.602142 3.512208 6.903756 30 C 5.072153 8.572644 10.557442 2.592131 7.970551 31 C 6.467045 9.703339 11.692500 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953907 2.732269 4.161703 9.445774 2.160033 34 H 4.058634 3.303134 3.920167 11.106508 2.194103 35 H 2.796799 5.288856 7.173234 9.317558 2.830948 36 H 4.063810 5.509395 6.984552 11.065731 2.767571 37 H 3.259723 6.386860 7.986839 10.144118 3.502147 38 H 3.784305 1.920953 4.054827 9.713928 1.934193 39 H 5.275005 3.556062 4.966226 11.523853 2.708455 40 H 7.583889 6.074435 5.800374 15.062709 4.730981 41 H 7.579308 5.315197 5.866278 13.989919 4.713850 42 H 6.400671 3.228130 2.152204 12.865294 4.014451 43 H 3.358708 7.332363 8.683290 7.747249 5.836504 44 H 7.092509 2.103195 2.149898 11.865640 4.960894 45 H 4.107478 8.278610 9.903404 5.634070 7.128740 46 H 2.448429 5.767279 7.925212 5.654349 4.831226 47 H 5.844944 9.673957 11.445064 3.492674 8.914861 48 H 4.844079 7.654336 9.803550 3.495211 7.231059 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806714 2.442544 4.686085 6.173134 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584129 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182663 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703837 8.343151 6.608408 4.731174 27 C 5.220688 5.820195 7.063432 5.376924 4.121369 28 C 7.362930 7.831444 9.446997 7.683563 5.978547 29 C 6.583094 7.086922 8.333332 6.649073 5.506990 30 C 7.545432 8.004265 9.448409 7.706625 6.308485 31 C 8.919913 9.326039 10.747603 9.012792 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947968 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879172 8.610625 6.916174 4.862345 46 H 4.567007 5.222746 6.218404 4.615524 3.712666 47 H 8.302762 8.732963 10.430681 8.659041 6.875662 48 H 7.045930 7.519729 8.582974 6.977660 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820055 4.534110 4.997552 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346987 7.245187 5.578932 5.080777 26 C 9.131359 9.162627 2.511249 10.497059 10.527949 27 C 8.120323 7.586629 2.481812 9.422046 8.958027 28 C 10.327248 10.157321 3.780532 11.685493 11.535635 29 C 9.441337 8.755244 3.761825 10.726033 10.116304 30 C 10.472353 9.980840 4.273642 11.795674 11.354933 31 C 11.817830 11.198613 5.702538 13.126734 12.563012 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558650 3.845911 4.093758 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094393 4.392808 5.368611 43 H 7.579189 8.339882 2.219944 8.920464 9.591681 44 H 5.792388 4.898224 7.949043 6.362532 5.538810 45 H 9.254304 9.553973 2.745193 10.622557 10.893547 46 H 7.358410 6.627611 2.668642 8.615057 7.987273 47 H 11.258204 11.187088 4.656342 12.625291 12.564214 48 H 9.781300 8.837863 4.629392 11.011254 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073530 8.852809 0.000000 24 C 7.808009 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932288 0.000000 26 C 8.857057 3.028821 11.109147 1.403415 9.055275 27 C 7.962266 3.776223 9.767662 1.402980 7.730369 28 C 9.890753 4.412160 12.213930 2.425587 9.874996 29 C 9.095190 4.958603 11.002274 2.426154 8.670800 30 C 10.003743 5.219999 12.171355 2.803583 9.704534 31 C 11.227673 6.625272 13.442008 4.232498 10.778020 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645043 3.870572 34 H 2.647805 4.607900 5.110943 6.047226 4.137262 35 H 6.405303 4.866562 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632708 5.936066 5.357779 7.591881 38 H 3.678724 5.670392 5.129835 5.621463 3.142204 39 H 4.691797 7.284384 3.373665 7.428692 4.286337 40 H 5.045816 8.512331 2.162479 9.984709 6.327349 41 H 5.781852 9.438572 2.145062 9.846777 5.547297 42 H 1.081159 6.943682 5.168471 8.197938 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471213 44 H 3.135537 8.483206 6.223118 8.494815 1.081424 45 H 9.016608 2.732669 11.352775 2.165018 9.442226 46 H 7.353301 4.039890 8.862679 2.146716 7.014083 47 H 10.746614 5.072575 13.204199 3.408813 10.791498 48 H 9.416264 5.900277 11.155536 3.409578 8.764037 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727314 4.951766 6.827952 6.189610 7.032433 34 H 7.076062 6.504508 8.294655 7.811365 8.625114 35 H 6.233219 4.686422 7.173820 5.873103 7.024603 36 H 7.689889 6.364695 8.749186 7.605079 8.717517 37 H 6.515957 5.551600 7.614034 6.803185 7.744556 38 H 6.946672 5.273907 7.800523 6.349358 7.545206 39 H 8.816278 7.031307 9.703130 8.107501 9.392808 40 H 11.152202 10.244762 12.389578 11.576166 12.589719 41 H 11.226819 9.501259 12.161816 10.581842 11.873464 42 H 9.178205 8.513852 10.292389 9.702742 10.536506 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616568 8.142318 10.323970 8.960453 10.027120 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349529 3.256750 0.000000 34 H 9.986019 2.608694 1.779508 0.000000 35 H 8.266590 3.059483 4.256100 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054063 2.475975 4.852740 4.878191 1.774342 38 H 8.712027 4.034416 2.594931 3.459951 3.484898 39 H 10.541861 4.311107 4.529481 4.582908 3.539240 40 H 13.947526 4.494091 6.149525 4.651345 6.448837 41 H 13.018724 5.798434 6.603174 6.119731 5.557037 42 H 11.806686 4.913064 3.585198 2.548466 6.840999 43 H 6.636064 5.145941 4.666827 5.390122 5.922849 44 H 11.003064 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921453 7.089527 6.700860 46 H 4.598290 5.573131 4.474346 6.004424 3.824917 47 H 2.675034 8.954898 7.711449 9.130694 8.194663 48 H 2.675932 8.049130 6.686548 8.339426 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665693 8.345518 9.351617 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002548 6.731899 7.467772 9.319656 11.188628 46 H 5.531328 4.935320 4.372060 6.015902 9.490371 47 H 9.736095 8.529802 8.827668 10.759597 13.291315 48 H 7.849283 7.213617 6.441316 8.084052 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816730 4.166479 9.292096 0.000000 45 H 11.664033 9.214885 2.259811 10.086276 0.000000 46 H 8.483752 7.969203 4.792890 7.401208 4.297257 47 H 13.212225 11.100645 4.707229 11.247403 2.453507 48 H 10.526897 10.113347 6.344822 8.934489 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888498935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3134 1946. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000527 -0.000002593 -0.000001775 2 9 0.000000350 -0.000001885 -0.000000370 3 9 -0.000000234 0.000001220 0.000000260 4 8 -0.000000240 0.000001223 0.000000522 5 7 0.000000051 -0.000000780 0.000002551 6 7 0.000000047 -0.000000221 -0.000001234 7 7 -0.000000138 0.000000338 0.000003174 8 7 0.000000021 -0.000000864 0.000004555 9 7 -0.000000314 0.000001908 -0.000000544 10 6 -0.000000020 0.000000088 0.000000157 11 6 0.000000100 -0.000000324 -0.000001326 12 6 0.000000177 -0.000001090 0.000001164 13 6 -0.000000077 0.000000371 0.000000188 14 6 -0.000000104 0.000000900 -0.000002312 15 6 0.000000214 -0.000000879 -0.000001417 16 6 0.000000120 -0.000000598 -0.000000091 17 6 -0.000000318 0.000001665 0.000000475 18 6 0.000000223 -0.000001029 -0.000001382 19 6 0.000000059 -0.000000356 -0.000000064 20 6 -0.000000371 0.000001975 0.000000505 21 6 0.000000176 -0.000001485 0.000003357 22 6 0.000000465 -0.000002351 -0.000001669 23 6 -0.000000174 0.000000950 0.000000249 24 6 0.000000117 -0.000000410 -0.000001210 25 6 -0.000000154 0.000000263 0.000004367 26 6 0.000000289 -0.000001144 -0.000001456 27 6 -0.000000133 0.000000949 -0.000000819 28 6 0.000000147 -0.000000535 -0.000001368 29 6 -0.000000184 0.000001543 -0.000000572 30 6 -0.000000079 0.000000803 -0.000000877 31 6 -0.000000392 0.000001350 -0.000000609 32 1 0.000000250 -0.000001104 -0.000001658 33 1 0.000000191 -0.000001207 0.000001197 34 1 0.000000347 -0.000002026 0.000000845 35 1 -0.000000253 0.000001688 -0.000002020 36 1 -0.000000172 0.000001304 -0.000002291 37 1 -0.000000014 0.000000582 -0.000003360 38 1 -0.000000283 0.000001291 0.000001526 39 1 -0.000000467 0.000002452 0.000000673 40 1 0.000000221 -0.000001150 -0.000000269 41 1 -0.000000568 0.000002983 0.000000733 42 1 0.000000363 -0.000002429 0.000003051 43 1 0.000000635 -0.000003171 -0.000001851 44 1 -0.000000333 0.000001044 0.000005144 45 1 0.000000448 -0.000002198 -0.000001795 46 1 -0.000000268 0.000001508 -0.000000599 47 1 0.000000231 -0.000001145 -0.000001483 48 1 -0.000000477 0.000002578 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000016 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 85 DE= -1.36D-11 DEPred=-1.43D-12 R= 9.56D+00 Trust test= 9.56D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00219 0.00268 0.00343 0.00469 Eigenvalues --- 0.00559 0.00975 0.01267 0.01495 0.01512 Eigenvalues --- 0.01801 0.01913 0.01970 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02162 0.02177 Eigenvalues --- 0.02183 0.02190 0.02203 0.02221 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02295 0.02470 Eigenvalues --- 0.02506 0.02705 0.02906 0.03879 0.04289 Eigenvalues --- 0.04819 0.04983 0.05435 0.05599 0.05685 Eigenvalues --- 0.05732 0.05881 0.06127 0.06665 0.06974 Eigenvalues --- 0.07409 0.08155 0.08516 0.09310 0.12204 Eigenvalues --- 0.14345 0.14734 0.15736 0.15972 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16023 0.16091 0.16123 0.16862 0.17417 Eigenvalues --- 0.17785 0.18785 0.20198 0.21891 0.22143 Eigenvalues --- 0.22709 0.22757 0.23385 0.23750 0.24101 Eigenvalues --- 0.24178 0.24647 0.24797 0.24953 0.25012 Eigenvalues --- 0.25158 0.25807 0.25850 0.26286 0.26914 Eigenvalues --- 0.27799 0.28438 0.29211 0.29593 0.30939 Eigenvalues --- 0.32328 0.32857 0.33660 0.34441 0.34490 Eigenvalues --- 0.34496 0.34548 0.34837 0.34949 0.35294 Eigenvalues --- 0.35398 0.35434 0.35455 0.35481 0.35536 Eigenvalues --- 0.35578 0.35665 0.35719 0.36018 0.36077 Eigenvalues --- 0.36300 0.41068 0.41802 0.42254 0.42415 Eigenvalues --- 0.42912 0.43945 0.44953 0.45625 0.46387 Eigenvalues --- 0.46654 0.46781 0.47301 0.47486 0.47585 Eigenvalues --- 0.47725 0.48868 0.49407 0.50370 0.52101 Eigenvalues --- 0.53091 0.54105 0.55887 0.56742 0.61273 Eigenvalues --- 0.64273 0.66249 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.20916853D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.16646391D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 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0.00000 0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.573480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718955 2.571745 2 9 0 -3.568844 -1.114865 1.743984 3 9 0 -7.012116 -1.112379 -1.424079 4 8 0 -0.871094 0.270607 -1.266942 5 7 0 -2.118246 2.042419 0.710875 6 7 0 1.546817 -1.022799 0.238441 7 7 0 -1.809856 2.736458 -0.406745 8 7 0 -3.471560 3.764277 0.718437 9 7 0 8.643702 0.965873 -1.664661 10 6 0 -1.558202 -0.216469 -0.142141 11 6 0 -0.888704 -1.568575 0.262974 12 6 0 -1.428083 0.804232 1.013339 13 6 0 -3.036805 -0.461681 -0.473975 14 6 0 -0.805900 -2.525828 -0.929185 15 6 0 0.475537 -1.388868 0.874227 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518006 -0.261963 -1.770235 18 6 0 2.648907 -0.973434 1.062967 19 6 0 -5.305006 -1.120569 0.183589 20 6 0 -4.850694 -0.475131 -2.109716 21 6 0 -3.110346 2.667031 1.364979 22 6 0 2.401549 -1.319442 2.369139 23 6 0 -5.723647 -0.901302 -1.120647 24 6 0 3.943670 -0.566210 0.497774 25 6 0 -2.651655 3.756995 -0.358246 26 6 0 5.123776 -0.594203 1.256813 27 6 0 4.009808 -0.135896 -0.835945 28 6 0 6.332519 -0.201149 0.706595 29 6 0 5.213773 0.258873 -1.397563 30 6 0 6.385036 0.229464 -0.627710 31 6 0 7.630008 0.635304 -1.199670 32 1 0 -1.532180 -2.011894 1.029117 33 1 0 -0.368557 1.026916 1.163417 34 1 0 -1.846969 0.412243 1.940026 35 1 0 -0.149326 -2.116091 -1.698023 36 1 0 -1.796410 -2.689601 -1.361294 37 1 0 -0.407164 -3.491255 -0.606817 38 1 0 -1.060914 1.227207 -1.329410 39 1 0 -2.812353 0.062958 -2.526413 40 1 0 -5.990990 -1.455108 0.952550 41 1 0 -5.211079 -0.316744 -3.119861 42 1 0 -3.525299 2.297378 2.292381 43 1 0 3.084630 -1.357229 3.205629 44 1 0 -2.664884 4.518214 -1.126261 45 1 0 5.105354 -0.931735 2.287797 46 1 0 3.098878 -0.115059 -1.423470 47 1 0 7.238926 -0.227692 1.301950 48 1 0 5.253807 0.591431 -2.429448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617025 4.273531 6.296784 0.000000 5 N 5.082216 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333398 8.719366 3.128158 4.801192 7 N 5.938622 4.748933 6.550727 2.775182 1.351247 8 N 7.163056 4.986706 6.395912 4.786427 2.190048 9 N 9.353603 12.848915 15.794988 9.548451 11.073466 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387162 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837321 3.025207 4.304431 16 C 5.229350 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256534 9.976977 4.400742 5.651998 19 C 6.534991 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965211 3.828394 6.106275 4.205248 1.342482 22 C 1.712683 6.006519 10.151279 5.143884 5.872010 23 C 7.496053 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634916 11.136475 5.195810 6.602817 25 C 7.080383 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721816 12.439275 6.561685 7.726365 27 C 4.975406 8.065382 11.080715 4.916728 6.685114 28 C 6.079799 9.997402 13.544349 7.483946 8.743514 29 C 6.293330 9.428194 12.302577 6.086280 7.834861 30 C 6.767832 10.320459 13.487714 7.284348 8.796841 31 C 8.192769 11.710785 14.747764 8.509187 10.032876 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894371 7.443695 2.594454 2.073030 34 H 3.417229 2.309837 6.349836 3.355151 2.059583 35 H 4.381176 4.954087 6.941208 2.530437 5.193519 36 H 4.784082 3.906926 5.449327 3.102893 5.175855 37 H 3.818354 4.601057 7.067698 3.847416 5.940174 38 H 5.212755 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936276 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755392 5.459469 42 H 5.871474 3.456303 6.131591 4.880716 2.132127 43 H 2.447494 6.816441 11.110285 6.188821 6.697113 44 H 8.014276 6.386473 7.119741 4.612986 3.131045 45 H 4.436513 8.693157 12.674531 7.056892 7.969483 46 H 4.904954 7.449222 10.160061 3.991731 6.035604 47 H 6.779533 10.853127 14.536372 8.521733 9.646732 48 H 7.116722 9.907984 12.424436 6.242496 8.143350 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611990 10.676807 12.660561 0.000000 10 C 3.230503 2.975421 4.499764 10.382430 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422987 1.547222 13 C 4.672471 3.426079 4.412434 11.827506 1.535093 14 C 3.026174 5.382614 7.027505 10.100886 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521876 4.314763 4.692218 12.926490 2.578010 17 C 5.501462 3.710446 4.733525 12.223987 2.548253 18 C 1.377274 5.983638 7.747562 6.865744 4.441289 19 C 6.852741 5.238438 5.244932 14.224477 3.868080 20 C 6.836807 4.739315 5.279492 13.578413 3.844315 21 C 6.047571 2.198887 1.323798 12.256848 3.604878 22 C 2.314830 6.472388 7.941186 7.775518 4.816919 23 C 7.397400 5.390799 5.497432 14.498380 4.333290 24 C 2.453697 6.695435 8.589962 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708209 4.126834 26 C 3.743717 7.869943 9.652254 4.833087 6.837294 27 C 2.829704 6.504085 8.578946 4.834629 5.611648 28 C 4.878239 8.727390 10.575665 3.510892 7.936250 29 C 4.214944 7.513422 9.602100 3.512208 6.903743 30 C 5.072153 8.572637 10.557438 2.592130 7.970549 31 C 6.467045 9.703330 11.692493 1.163215 9.288007 32 H 3.329220 4.968466 6.100972 10.939475 2.143845 33 H 2.953907 2.732268 4.161704 9.445770 2.160033 34 H 4.058635 3.303134 3.920167 11.106505 2.194103 35 H 2.796798 5.288856 7.173231 9.317562 2.830947 36 H 4.063810 5.509398 6.984551 11.065734 2.767572 37 H 3.259721 6.386861 7.986837 10.144122 3.502147 38 H 3.784303 1.920954 4.054826 9.713921 1.934193 39 H 5.275002 3.556065 4.966223 11.523848 2.708455 40 H 7.583889 6.074438 5.800372 15.062707 4.730981 41 H 7.579305 5.315200 5.866276 13.989913 4.713850 42 H 6.400673 3.228130 2.152204 12.865290 4.014449 43 H 3.358708 7.332361 8.683293 7.747245 5.836505 44 H 7.092508 2.103195 2.149898 11.865628 4.960894 45 H 4.107473 8.278667 9.903477 5.634071 7.128757 46 H 2.448434 5.767196 7.925129 5.654349 4.831199 47 H 5.844942 9.674001 11.445122 3.492674 8.914874 48 H 4.844083 7.654267 9.803477 3.495211 7.231040 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631524 4.920516 18 C 3.675442 4.447966 5.911971 4.279520 2.220753 19 C 4.439678 4.407254 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629876 6.126945 5.435966 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182661 6.530477 24 C 4.940820 5.567733 7.048564 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171469 6.703862 8.343158 6.608391 4.731172 27 C 5.220691 5.820167 7.063421 5.376943 4.121371 28 C 7.362928 7.831463 9.447002 7.683550 5.978546 29 C 6.583097 7.086897 8.333321 6.649090 5.506991 30 C 7.545432 8.004262 9.448407 7.706626 6.308485 31 C 8.919913 9.326036 10.747600 9.012794 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185091 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736468 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644009 4.947966 40 H 5.149924 5.091997 3.427693 5.618943 6.467341 41 H 5.629705 5.714104 3.427708 5.393024 7.031343 42 H 5.100561 2.874674 3.937481 6.406008 5.621945 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358789 6.879216 8.610638 6.916143 4.862340 46 H 4.567013 5.222692 6.218383 4.615563 3.712670 47 H 8.302759 8.732995 10.430691 8.659020 6.875660 48 H 7.045935 7.519688 8.582958 6.977689 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823785 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771539 4.309845 6.820059 4.534108 4.997549 22 C 6.660716 7.300261 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804681 1.470268 9.270601 9.173230 25 C 4.905292 4.346987 7.245189 5.578933 5.080778 26 C 9.131366 9.162631 2.511249 10.497065 10.527951 27 C 8.120314 7.586618 2.481812 9.422038 8.958017 28 C 10.327254 10.157323 3.780532 11.685498 11.535637 29 C 9.441329 8.755233 3.761825 10.726025 10.116295 30 C 10.472351 9.980836 4.273641 11.795672 11.354929 31 C 11.817828 11.198609 5.702537 13.126732 12.563008 32 H 2.737933 3.852549 4.308252 3.967820 4.819382 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893095 4.124677 4.785628 4.170445 5.119591 35 H 4.558648 3.845908 4.093756 5.577864 4.996509 36 H 3.360816 3.004089 5.346318 4.142315 3.846124 37 H 4.537178 4.632409 4.297345 5.498523 5.576798 38 H 4.024718 2.906760 4.932450 5.080703 4.227205 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927859 3.401138 1.084138 42 H 3.702265 4.801576 7.094399 4.392803 5.368606 43 H 7.579192 8.339882 2.219944 8.920467 9.591682 44 H 5.792389 4.898225 7.949044 6.362534 5.538812 45 H 9.254317 9.553981 2.745192 10.622568 10.893553 46 H 7.358392 6.627592 2.668642 8.615043 7.987257 47 H 11.258215 11.187094 4.656342 12.625300 12.564219 48 H 9.781285 8.837847 4.629392 11.011242 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876140 0.000000 23 C 5.073528 8.852811 0.000000 24 C 7.808012 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932288 0.000000 26 C 8.857095 3.028821 11.109150 1.403415 9.055312 27 C 7.962228 3.776221 9.767654 1.402980 7.730322 28 C 9.890785 4.412160 12.213933 2.425587 9.875027 29 C 9.095154 4.958601 11.002265 2.426154 8.670755 30 C 10.003740 5.219998 12.171352 2.803583 9.704528 31 C 11.227669 6.625270 13.442005 4.232497 10.778011 32 H 4.949318 4.213001 4.839761 5.688345 6.038052 33 H 3.201252 3.825265 6.132859 4.645044 3.870572 34 H 2.647805 4.607904 5.110945 6.047228 4.137262 35 H 6.405301 4.866561 5.734294 4.896557 6.523020 36 H 6.152439 5.780685 4.321934 6.396362 6.579981 37 H 7.008543 4.632705 5.936065 5.357776 7.591881 38 H 3.678722 5.670392 5.129836 5.621460 3.142203 39 H 4.691795 7.284383 3.373665 7.428688 4.286337 40 H 5.045814 8.512335 2.162479 9.984710 6.327350 41 H 5.781850 9.438571 2.145062 9.846773 5.547298 42 H 1.081159 6.943689 5.168466 8.197943 3.149534 43 H 7.613172 1.080622 9.823965 2.948921 8.471213 44 H 3.135538 8.483207 6.223120 8.494813 1.081424 45 H 9.016675 2.732671 11.352783 2.165017 9.442293 46 H 7.353227 4.039887 8.862665 2.146716 7.013996 47 H 10.746666 5.072576 13.204205 3.408813 10.791551 48 H 9.416202 5.900275 11.155524 3.409577 8.763960 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809071 6.140966 8.076900 7.520175 8.393513 33 H 5.727344 4.951733 6.827975 6.189581 7.032430 34 H 7.076087 6.504484 8.294674 7.811344 8.625113 35 H 6.233202 4.686443 7.173807 5.873122 7.024605 36 H 7.689874 6.364713 8.749174 7.605095 8.717519 37 H 6.515929 5.551629 7.614012 6.803210 7.744557 38 H 6.946689 5.273877 7.800536 6.349332 7.545200 39 H 8.816281 7.031295 9.703132 8.107489 9.392803 40 H 11.152209 10.244755 12.389583 11.576159 12.589718 41 H 11.226820 9.501249 12.161816 10.581832 11.873459 42 H 9.178244 8.513818 10.292421 9.702710 10.536505 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616605 8.142268 10.324001 8.960403 10.027112 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349525 3.256750 0.000000 34 H 9.986017 2.608694 1.779507 0.000000 35 H 8.266593 3.059483 4.256101 4.744456 0.000000 36 H 9.996923 2.498633 4.714385 4.530199 1.776284 37 H 9.054065 2.475975 4.852740 4.878191 1.774342 38 H 8.712021 4.034416 2.594930 3.459951 3.484898 39 H 10.541856 4.311107 4.529481 4.582908 3.539237 40 H 13.947525 4.494091 6.149525 4.651346 6.448835 41 H 13.018718 5.798435 6.603174 6.119732 5.557033 42 H 11.806684 4.913062 3.585200 2.548467 6.840996 43 H 6.636060 5.145943 4.666827 5.390125 5.922849 44 H 11.003053 6.969288 4.764967 5.189423 7.118213 45 H 4.581693 6.841628 5.921506 7.089570 6.700830 46 H 4.598290 5.573138 4.474282 6.004378 3.824962 47 H 2.675034 8.954894 7.711487 9.130725 8.194642 48 H 2.675931 8.049136 6.686501 8.339390 6.087651 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156933 4.701299 2.419883 0.000000 40 H 4.946953 6.144642 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776334 2.500048 4.299844 42 H 6.419373 7.185847 4.509527 5.359264 4.685715 43 H 6.815904 5.592981 6.665690 8.345517 9.351622 44 H 7.263752 8.337789 3.666703 4.672417 7.145979 45 H 8.002518 6.731849 7.467803 9.319663 11.188639 46 H 5.531363 4.935378 4.372002 6.015881 9.490358 47 H 9.736075 8.529767 8.827691 10.759603 13.291324 48 H 7.849311 7.213661 6.441273 8.084035 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242423 0.000000 43 H 10.483950 7.607979 0.000000 44 H 5.816732 4.166479 9.292094 0.000000 45 H 11.664037 9.214953 2.259819 10.086344 0.000000 46 H 8.483737 7.969136 4.792885 7.401115 4.297256 47 H 13.212228 11.100698 4.707231 11.247457 2.453508 48 H 10.526884 10.113290 6.344816 8.934405 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890301592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000476 -0.000002626 -0.000001858 2 9 0.000000357 -0.000001871 -0.000000385 3 9 -0.000000231 0.000001221 0.000000269 4 8 -0.000000185 0.000001215 0.000000487 5 7 0.000000113 -0.000000816 0.000002497 6 7 0.000000099 -0.000000235 -0.000001186 7 7 -0.000000142 0.000000335 0.000003134 8 7 0.000000078 -0.000000817 0.000004484 9 7 -0.000000358 0.000001897 -0.000000531 10 6 0.000000013 0.000000060 0.000000209 11 6 0.000000079 -0.000000269 -0.000001319 12 6 0.000000192 -0.000001077 0.000001143 13 6 -0.000000094 0.000000386 0.000000092 14 6 -0.000000093 0.000000852 -0.000002354 15 6 0.000000224 -0.000000882 -0.000001345 16 6 0.000000083 -0.000000644 0.000000028 17 6 -0.000000334 0.000001679 0.000000457 18 6 0.000000199 -0.000001016 -0.000001387 19 6 0.000000064 -0.000000349 -0.000000067 20 6 -0.000000424 0.000001956 0.000000534 21 6 0.000000146 -0.000001440 0.000003337 22 6 0.000000511 -0.000002334 -0.000001677 23 6 -0.000000142 0.000000975 0.000000186 24 6 0.000000103 -0.000000413 -0.000001217 25 6 -0.000000220 0.000000216 0.000004501 26 6 0.000000267 -0.000001130 -0.000001463 27 6 -0.000000159 0.000000934 -0.000000844 28 6 0.000000079 -0.000000572 -0.000001224 29 6 -0.000000281 0.000001499 -0.000000568 30 6 -0.000000093 0.000000823 -0.000000932 31 6 -0.000000203 0.000001400 -0.000000683 32 1 0.000000263 -0.000001102 -0.000001644 33 1 0.000000189 -0.000001210 0.000001201 34 1 0.000000322 -0.000002045 0.000000858 35 1 -0.000000257 0.000001699 -0.000002007 36 1 -0.000000180 0.000001311 -0.000002288 37 1 -0.000000024 0.000000583 -0.000003358 38 1 -0.000000290 0.000001333 0.000001516 39 1 -0.000000448 0.000002449 0.000000687 40 1 0.000000224 -0.000001154 -0.000000262 41 1 -0.000000569 0.000002984 0.000000738 42 1 0.000000330 -0.000002426 0.000003098 43 1 0.000000641 -0.000003162 -0.000001863 44 1 -0.000000332 0.000001028 0.000005154 45 1 0.000000456 -0.000002183 -0.000001782 46 1 -0.000000243 0.000001490 -0.000000593 47 1 0.000000265 -0.000001125 -0.000001465 48 1 -0.000000469 0.000002573 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000023 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 86 DE= -4.23D-11 DEPred=-4.57D-12 R= 9.25D+00 Trust test= 9.25D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00193 0.00272 0.00340 0.00496 Eigenvalues --- 0.00564 0.00974 0.01277 0.01495 0.01512 Eigenvalues --- 0.01801 0.01931 0.01969 0.02056 0.02064 Eigenvalues --- 0.02125 0.02133 0.02161 0.02162 0.02177 Eigenvalues --- 0.02184 0.02191 0.02202 0.02223 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02471 Eigenvalues --- 0.02506 0.02709 0.02909 0.03881 0.04283 Eigenvalues --- 0.04846 0.04988 0.05435 0.05599 0.05685 Eigenvalues --- 0.05738 0.05880 0.06141 0.06659 0.06974 Eigenvalues --- 0.07422 0.08181 0.08523 0.09316 0.12291 Eigenvalues --- 0.14383 0.14815 0.15731 0.15971 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16024 0.16094 0.16124 0.16873 0.17426 Eigenvalues --- 0.17823 0.18815 0.20181 0.21885 0.22132 Eigenvalues --- 0.22701 0.22784 0.23394 0.23820 0.24122 Eigenvalues --- 0.24159 0.24653 0.24796 0.24951 0.25013 Eigenvalues --- 0.25166 0.25812 0.25854 0.26307 0.26934 Eigenvalues --- 0.27817 0.28443 0.29204 0.29599 0.31007 Eigenvalues --- 0.32351 0.32846 0.33597 0.34440 0.34491 Eigenvalues --- 0.34500 0.34553 0.34840 0.34964 0.35313 Eigenvalues --- 0.35398 0.35435 0.35456 0.35483 0.35538 Eigenvalues --- 0.35579 0.35660 0.35706 0.36016 0.36101 Eigenvalues --- 0.36290 0.41086 0.41814 0.42327 0.42428 Eigenvalues --- 0.42918 0.43939 0.44973 0.45620 0.46390 Eigenvalues --- 0.46648 0.46774 0.47300 0.47489 0.47581 Eigenvalues --- 0.47733 0.48856 0.49391 0.50360 0.52075 Eigenvalues --- 0.53096 0.54118 0.55907 0.56750 0.61252 Eigenvalues --- 0.64326 0.66177 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.00093283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35049 0.64951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 0.00000 1.90994 A5 2.27530 0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 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1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 0.00000 1.92308 A58 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 -0.00000 0.00000 -0.00000 2.08507 A65 2.07217 0.00000 -0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A71 2.07213 -0.00000 -0.00000 0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 0.00000 2.11010 A73 2.07310 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.305351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718963 2.571739 2 9 0 -3.568843 -1.114871 1.743981 3 9 0 -7.012117 -1.112373 -1.424080 4 8 0 -0.871095 0.270612 -1.266942 5 7 0 -2.118246 2.042417 0.710882 6 7 0 1.546818 -1.022799 0.238437 7 7 0 -1.809859 2.736459 -0.406737 8 7 0 -3.471558 3.764276 0.718454 9 7 0 8.643705 0.965867 -1.664662 10 6 0 -1.558202 -0.216469 -0.142142 11 6 0 -0.888703 -1.568575 0.262968 12 6 0 -1.428083 0.804229 1.013341 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805900 -2.525824 -0.929195 15 6 0 0.475537 -1.388871 0.874221 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518007 -0.261956 -1.770235 18 6 0 2.648907 -0.973435 1.062965 19 6 0 -5.305006 -1.120570 0.183587 20 6 0 -4.850696 -0.475122 -2.109716 21 6 0 -3.110345 2.667028 1.364991 22 6 0 2.401548 -1.319448 2.369135 23 6 0 -5.723648 -0.901298 -1.120647 24 6 0 3.943671 -0.566211 0.497773 25 6 0 -2.651656 3.756997 -0.358231 26 6 0 5.123769 -0.594164 1.256825 27 6 0 4.009816 -0.135935 -0.835959 28 6 0 6.332512 -0.201111 0.706607 29 6 0 5.213782 0.258831 -1.397576 30 6 0 6.385037 0.229461 -0.627711 31 6 0 7.630010 0.635299 -1.199670 32 1 0 -1.532180 -2.011897 1.029109 33 1 0 -0.368557 1.026912 1.163420 34 1 0 -1.846969 0.412236 1.940027 35 1 0 -0.149325 -2.116084 -1.698031 36 1 0 -1.796410 -2.689595 -1.361305 37 1 0 -0.407164 -3.491253 -0.606830 38 1 0 -1.060916 1.227212 -1.329407 39 1 0 -2.812355 0.062967 -2.526413 40 1 0 -5.990989 -1.455112 0.952547 41 1 0 -5.211081 -0.316732 -3.119860 42 1 0 -3.525296 2.297372 2.292393 43 1 0 3.084629 -1.357240 3.205625 44 1 0 -2.664886 4.518218 -1.126244 45 1 0 5.105340 -0.931660 2.287821 46 1 0 3.098892 -0.115129 -1.423493 47 1 0 7.238914 -0.227623 1.301972 48 1 0 5.253822 0.591358 -2.429471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801192 7 N 5.938621 4.748932 6.550724 2.775182 1.351247 8 N 7.163053 4.986707 6.395914 4.786428 2.190048 9 N 9.353604 12.848916 15.794990 9.548454 11.073471 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256533 9.976977 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965208 3.828396 6.106277 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634915 11.136476 5.195812 6.602817 25 C 7.080382 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561679 7.726344 27 C 4.975406 8.065388 11.080719 4.916739 6.685139 28 C 6.079799 9.997397 13.544348 7.483941 8.743498 29 C 6.293331 9.428199 12.302581 6.086290 7.834884 30 C 6.767833 10.320460 13.487715 7.284350 8.796844 31 C 8.192769 11.710785 14.747766 8.509189 10.032880 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281916 3.894370 7.443695 2.594455 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102892 5.175855 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456307 6.131595 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188821 6.697113 44 H 8.014275 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693146 12.674527 7.056882 7.969446 46 H 4.904955 7.449233 10.160069 3.991754 6.035652 47 H 6.779534 10.853119 14.536369 8.521725 9.646705 48 H 7.116723 9.907994 12.424442 6.242512 8.143388 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676814 12.660566 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422990 1.547222 13 C 4.672472 3.426078 4.412437 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100883 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926492 2.578010 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983639 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244934 14.224478 3.868080 20 C 6.836809 4.739313 5.279494 13.578416 3.844316 21 C 6.047570 2.198887 1.323798 12.256852 3.604879 22 C 2.314830 6.472387 7.941182 7.775519 4.816918 23 C 7.397401 5.390797 5.497434 14.498382 4.333290 24 C 2.453697 6.695436 8.589961 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708217 4.126834 26 C 3.743718 7.869923 9.652228 4.833087 6.837288 27 C 2.829703 6.504114 8.578975 4.834629 5.611657 28 C 4.878240 8.727374 10.575643 3.510892 7.936245 29 C 4.214942 7.513450 9.602128 3.512208 6.903752 30 C 5.072153 8.572642 10.557441 2.592130 7.970551 31 C 6.467045 9.703336 11.692498 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953907 2.732269 4.161703 9.445773 2.160033 34 H 4.058635 3.303134 3.920167 11.106508 2.194103 35 H 2.796798 5.288856 7.173233 9.317559 2.830947 36 H 4.063810 5.509396 6.984552 11.065731 2.767571 37 H 3.259722 6.386861 7.986838 10.144119 3.502147 38 H 3.784304 1.920953 4.054827 9.713926 1.934193 39 H 5.275004 3.556063 4.966225 11.523851 2.708455 40 H 7.583890 6.074436 5.800374 15.062708 4.730981 41 H 7.579307 5.315198 5.866278 13.989916 4.713850 42 H 6.400672 3.228130 2.152204 12.865293 4.014451 43 H 3.358708 7.332362 8.683291 7.747247 5.836504 44 H 7.092509 2.103195 2.149898 11.865636 4.960894 45 H 4.107477 8.278630 9.903430 5.634070 7.128746 46 H 2.448431 5.767251 7.925184 5.654349 4.831216 47 H 5.844944 9.673973 11.445085 3.492674 8.914866 48 H 4.844080 7.654312 9.803525 3.495211 7.231053 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703846 8.343153 6.608402 4.731174 27 C 5.220689 5.820186 7.063428 5.376931 4.121370 28 C 7.362929 7.831451 9.446999 7.683558 5.978547 29 C 6.583095 7.086914 8.333328 6.649079 5.506990 30 C 7.545432 8.004265 9.448409 7.706625 6.308485 31 C 8.919913 9.326039 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358794 6.879188 8.610630 6.916163 4.862343 46 H 4.567009 5.222727 6.218397 4.615537 3.712668 47 H 8.302761 8.732975 10.430684 8.659033 6.875662 48 H 7.045932 7.519715 8.582968 6.977670 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309847 6.820056 4.534110 4.997551 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270601 9.173231 25 C 4.905292 4.346988 7.245188 5.578933 5.080778 26 C 9.131362 9.162628 2.511249 10.497062 10.527950 27 C 8.120320 7.586625 2.481812 9.422043 8.958023 28 C 10.327250 10.157321 3.780532 11.685495 11.535636 29 C 9.441334 8.755240 3.761825 10.726030 10.116301 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817830 11.198611 5.702537 13.126733 12.563010 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471771 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142316 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801579 7.094396 4.392807 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362533 5.538811 45 H 9.254309 9.553975 2.745193 10.622561 10.893549 46 H 7.358404 6.627604 2.668642 8.615052 7.987267 47 H 11.258208 11.187090 4.656342 12.625295 12.564216 48 H 9.781295 8.837857 4.629392 11.011250 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808010 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631884 7.932288 0.000000 26 C 8.857071 3.028821 11.109148 1.403415 9.055288 27 C 7.962253 3.776222 9.767659 1.402980 7.730353 28 C 9.890765 4.412160 12.213931 2.425587 9.875007 29 C 9.095178 4.958602 11.002271 2.426154 8.670785 30 C 10.003743 5.219999 12.171354 2.803583 9.704532 31 C 11.227672 6.625271 13.442007 4.232498 10.778018 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645044 3.870572 34 H 2.647805 4.607902 5.110943 6.047227 4.137262 35 H 6.405303 4.866562 5.734297 4.896557 6.523021 36 H 6.152440 5.780686 4.321935 6.396362 6.579980 37 H 7.008544 4.632707 5.936065 5.357778 7.591881 38 H 3.678724 5.670392 5.129835 5.621462 3.142204 39 H 4.691797 7.284383 3.373665 7.428690 4.286337 40 H 5.045816 8.512333 2.162479 9.984710 6.327350 41 H 5.781852 9.438571 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168470 8.197940 3.149533 43 H 7.613170 1.080622 9.823964 2.948922 8.471213 44 H 3.135537 8.483206 6.223119 8.494815 1.081424 45 H 9.016632 2.732670 11.352778 2.165018 9.442250 46 H 7.353275 4.039889 8.862674 2.146716 7.014053 47 H 10.746633 5.072575 13.204201 3.408813 10.791517 48 H 9.416243 5.900276 11.155531 3.409577 8.764011 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727326 4.951756 6.827961 6.189600 7.032433 34 H 7.076072 6.504500 8.294663 7.811359 8.625115 35 H 6.233213 4.686429 7.173815 5.873109 7.024604 36 H 7.689884 6.364701 8.749181 7.605085 8.717518 37 H 6.515947 5.551610 7.614026 6.803194 7.744556 38 H 6.946678 5.273897 7.800528 6.349349 7.545204 39 H 8.816279 7.031302 9.703130 8.107496 9.392806 40 H 11.152205 10.244759 12.389580 11.576164 12.589719 41 H 11.226820 9.501255 12.161816 10.581838 11.873462 42 H 9.178219 8.513841 10.292401 9.702731 10.536506 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616581 8.142301 10.323981 8.960436 10.027118 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349528 3.256750 0.000000 34 H 9.986019 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054063 2.475975 4.852741 4.878191 1.774342 38 H 8.712025 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448836 41 H 13.018721 5.798435 6.603174 6.119731 5.557036 42 H 11.806686 4.913064 3.585199 2.548467 6.840998 43 H 6.636063 5.145942 4.666827 5.390124 5.922849 44 H 11.003060 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841633 5.921472 7.089543 6.700849 46 H 4.598290 5.573133 4.474324 6.004408 3.824932 47 H 2.675034 8.954896 7.711463 9.130706 8.194655 48 H 2.675932 8.049132 6.686532 8.339414 6.087630 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701299 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359267 4.685719 43 H 6.815904 5.592982 6.665692 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145978 45 H 8.002537 6.731882 7.467783 9.319658 11.188632 46 H 5.531340 4.935340 4.372040 6.015894 9.490367 47 H 9.736088 8.529790 8.827676 10.759599 13.291319 48 H 7.849292 7.213632 6.441301 8.084046 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816731 4.166479 9.292095 0.000000 45 H 11.664035 9.214909 2.259814 10.086300 0.000000 46 H 8.483747 7.969180 4.792889 7.401176 4.297256 47 H 13.212226 11.100664 4.707229 11.247422 2.453508 48 H 10.526892 10.113327 6.344820 8.934460 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888942970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000544 -0.000002595 -0.000001787 2 9 0.000000349 -0.000001876 -0.000000391 3 9 -0.000000266 0.000001216 0.000000253 4 8 -0.000000249 0.000001266 0.000000527 5 7 0.000000083 -0.000000740 0.000002479 6 7 0.000000129 -0.000000208 -0.000001247 7 7 -0.000000218 0.000000260 0.000003355 8 7 -0.000000058 -0.000000732 0.000004531 9 7 -0.000000360 0.000001892 -0.000000521 10 6 -0.000000063 0.000000087 0.000000185 11 6 0.000000068 -0.000000296 -0.000001336 12 6 0.000000130 -0.000001008 0.000001176 13 6 -0.000000122 0.000000344 0.000000184 14 6 -0.000000105 0.000000890 -0.000002309 15 6 0.000000150 -0.000000914 -0.000001375 16 6 0.000000155 -0.000000586 -0.000000150 17 6 -0.000000262 0.000001663 0.000000557 18 6 0.000000265 -0.000001024 -0.000001336 19 6 0.000000097 -0.000000355 -0.000000030 20 6 -0.000000368 0.000001981 0.000000479 21 6 0.000000332 -0.000001673 0.000003351 22 6 0.000000474 -0.000002336 -0.000001729 23 6 -0.000000178 0.000000946 0.000000265 24 6 0.000000082 -0.000000419 -0.000001221 25 6 -0.000000102 0.000000265 0.000004281 26 6 0.000000203 -0.000001163 -0.000001471 27 6 -0.000000172 0.000000926 -0.000000740 28 6 0.000000132 -0.000000612 -0.000001159 29 6 -0.000000404 0.000001543 -0.000000678 30 6 -0.000000204 0.000000759 -0.000000805 31 6 0.000000010 0.000001483 -0.000000796 32 1 0.000000262 -0.000001102 -0.000001666 33 1 0.000000170 -0.000001217 0.000001195 34 1 0.000000368 -0.000002026 0.000000828 35 1 -0.000000250 0.000001689 -0.000002024 36 1 -0.000000170 0.000001303 -0.000002293 37 1 -0.000000009 0.000000572 -0.000003360 38 1 -0.000000262 0.000001266 0.000001511 39 1 -0.000000478 0.000002447 0.000000668 40 1 0.000000211 -0.000001149 -0.000000274 41 1 -0.000000575 0.000002983 0.000000722 42 1 0.000000345 -0.000002420 0.000003069 43 1 0.000000621 -0.000003170 -0.000001863 44 1 -0.000000346 0.000001062 0.000005140 45 1 0.000000460 -0.000002201 -0.000001804 46 1 -0.000000248 0.000001518 -0.000000597 47 1 0.000000276 -0.000001143 -0.000001486 48 1 -0.000000448 0.000002604 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001400 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 0.000000034 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 87 DE= 2.05D-11 DEPred=-9.31D-12 R=-2.20D+00 Trust test=-2.20D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00232 0.00268 0.00341 0.00490 Eigenvalues --- 0.00562 0.00974 0.01274 0.01495 0.01518 Eigenvalues --- 0.01802 0.01918 0.01972 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02159 0.02162 0.02178 Eigenvalues --- 0.02183 0.02191 0.02202 0.02222 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02470 Eigenvalues --- 0.02506 0.02704 0.02909 0.03878 0.04279 Eigenvalues --- 0.04823 0.04989 0.05436 0.05597 0.05685 Eigenvalues --- 0.05734 0.05886 0.06126 0.06654 0.06969 Eigenvalues --- 0.07423 0.08159 0.08521 0.09317 0.12224 Eigenvalues --- 0.14229 0.14752 0.15729 0.15971 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16008 Eigenvalues --- 0.16024 0.16097 0.16123 0.16876 0.17411 Eigenvalues --- 0.17801 0.18808 0.20299 0.21858 0.22112 Eigenvalues --- 0.22694 0.22718 0.23395 0.23770 0.24132 Eigenvalues --- 0.24153 0.24650 0.24803 0.24952 0.25012 Eigenvalues --- 0.25161 0.25808 0.25855 0.26272 0.26924 Eigenvalues --- 0.27826 0.28421 0.29227 0.29597 0.30954 Eigenvalues --- 0.32321 0.32846 0.33805 0.34441 0.34492 Eigenvalues --- 0.34503 0.34552 0.34840 0.34947 0.35310 Eigenvalues --- 0.35399 0.35434 0.35457 0.35482 0.35540 Eigenvalues --- 0.35579 0.35659 0.35703 0.36016 0.36087 Eigenvalues --- 0.36344 0.41049 0.41787 0.42266 0.42398 Eigenvalues --- 0.42916 0.43928 0.44966 0.45612 0.46389 Eigenvalues --- 0.46654 0.46767 0.47314 0.47494 0.47580 Eigenvalues --- 0.47721 0.48877 0.49391 0.50403 0.52069 Eigenvalues --- 0.53089 0.54036 0.55885 0.56731 0.61324 Eigenvalues --- 0.64296 0.66376 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.52408068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48072 0.51928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 -0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 0.00000 -0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 -0.00000 0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 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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=-6.642571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571741 2 9 0 -3.568843 -1.114866 1.743983 3 9 0 -7.012118 -1.112375 -1.424076 4 8 0 -0.871095 0.270607 -1.266944 5 7 0 -2.118243 2.042418 0.710876 6 7 0 1.546817 -1.022800 0.238439 7 7 0 -1.809856 2.736457 -0.406745 8 7 0 -3.471553 3.764279 0.718444 9 7 0 8.643701 0.965877 -1.664658 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568576 0.262970 12 6 0 -1.428081 0.804230 1.013338 13 6 0 -3.036805 -0.461680 -0.473976 14 6 0 -0.805901 -2.525828 -0.929190 15 6 0 0.475537 -1.388872 0.874224 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518007 -0.261961 -1.770235 18 6 0 2.648906 -0.973436 1.062966 19 6 0 -5.305007 -1.120568 0.183591 20 6 0 -4.850696 -0.475127 -2.109714 21 6 0 -3.110340 2.667032 1.364984 22 6 0 2.401549 -1.319449 2.369136 23 6 0 -5.723649 -0.901299 -1.120645 24 6 0 3.943670 -0.566211 0.497774 25 6 0 -2.651652 3.756995 -0.358242 26 6 0 5.123772 -0.594186 1.256819 27 6 0 4.009811 -0.135912 -0.835950 28 6 0 6.332515 -0.201130 0.706602 29 6 0 5.213775 0.258858 -1.397567 30 6 0 6.385035 0.229466 -0.627708 31 6 0 7.630007 0.635308 -1.199668 32 1 0 -1.532181 -2.011896 1.029113 33 1 0 -0.368555 1.026912 1.163416 34 1 0 -1.846967 0.412240 1.940025 35 1 0 -0.149326 -2.116091 -1.698027 36 1 0 -1.796411 -2.689599 -1.361299 37 1 0 -0.407167 -3.491257 -0.606823 38 1 0 -1.060915 1.227207 -1.329411 39 1 0 -2.812355 0.062960 -2.526414 40 1 0 -5.990989 -1.455107 0.952551 41 1 0 -5.211082 -0.316740 -3.119859 42 1 0 -3.525291 2.297379 2.292387 43 1 0 3.084629 -1.357239 3.205626 44 1 0 -2.664882 4.518215 -1.126257 45 1 0 5.105347 -0.931703 2.287808 46 1 0 3.098883 -0.115089 -1.423480 47 1 0 7.238919 -0.227660 1.301961 48 1 0 5.253812 0.591403 -2.429456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082218 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128158 4.801190 7 N 5.938624 4.748932 6.550725 2.775181 1.351247 8 N 7.163057 4.986708 6.395916 4.786428 2.190048 9 N 9.353604 12.848913 15.794990 9.548451 11.073462 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256532 9.976977 4.400742 5.651996 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965212 3.828397 6.106279 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143885 5.872010 23 C 7.496052 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136475 5.195811 6.602813 25 C 7.080385 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721811 12.439275 6.561683 7.726352 27 C 4.975406 8.065383 11.080717 4.916732 6.685121 28 C 6.079799 9.997397 13.544348 7.483943 8.743502 29 C 6.293330 9.428194 12.302579 6.086283 7.834865 30 C 6.767832 10.320457 13.487715 7.284348 8.796837 31 C 8.192769 11.710783 14.747765 8.509187 10.032872 32 H 2.768925 2.337455 6.070995 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594455 2.073030 34 H 3.417230 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941211 2.530437 5.193520 36 H 4.784081 3.906927 5.449328 3.102891 5.175855 37 H 3.818352 4.601056 7.067699 3.847416 5.940174 38 H 5.212757 4.606600 6.395266 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871474 3.456308 6.131597 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188822 6.697114 44 H 8.014279 6.386473 7.119740 4.612986 3.131045 45 H 4.436513 8.693150 12.674529 7.056888 7.969464 46 H 4.904954 7.449225 10.160065 3.991740 6.035621 47 H 6.779533 10.853121 14.536370 8.521729 9.646716 48 H 7.116723 9.907986 12.424439 6.242501 8.143361 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611990 10.676805 12.660554 0.000000 10 C 3.230503 2.975420 4.499765 10.382429 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422984 1.547222 13 C 4.672471 3.426077 4.412437 11.827506 1.535093 14 C 3.026175 5.382613 7.027506 10.100887 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926489 2.578010 17 C 5.501463 3.710444 4.733528 12.223989 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441288 19 C 6.852740 5.238436 5.244935 14.224477 3.868080 20 C 6.836808 4.739313 5.279496 13.578415 3.844316 21 C 6.047568 2.198887 1.323798 12.256841 3.604879 22 C 2.314830 6.472389 7.941184 7.775519 4.816919 23 C 7.397401 5.390797 5.497436 14.498381 4.333290 24 C 2.453697 6.695433 8.589957 5.395712 5.549991 25 C 6.389805 1.323809 1.353345 11.708205 4.126834 26 C 3.743717 7.869932 9.652237 4.833087 6.837290 27 C 2.829703 6.504094 8.578953 4.834629 5.611650 28 C 4.878239 8.727380 10.575649 3.510892 7.936246 29 C 4.214943 7.513430 9.602105 3.512208 6.903745 30 C 5.072153 8.572635 10.557431 2.592131 7.970548 31 C 6.467045 9.703328 11.692487 1.163215 9.288006 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953904 2.732269 4.161703 9.445766 2.160033 34 H 4.058633 3.303134 3.920167 11.106502 2.194103 35 H 2.796799 5.288855 7.173233 9.317563 2.830947 36 H 4.063811 5.509395 6.984553 11.065735 2.767571 37 H 3.259724 6.386860 7.986839 10.144125 3.502147 38 H 3.784303 1.920953 4.054827 9.713921 1.934194 39 H 5.275004 3.556063 4.966226 11.523850 2.708455 40 H 7.583889 6.074436 5.800376 15.062707 4.730981 41 H 7.579306 5.315198 5.866280 13.989916 4.713850 42 H 6.400670 3.228130 2.152204 12.865282 4.014451 43 H 3.358708 7.332364 8.683292 7.747246 5.836505 44 H 7.092506 2.103195 2.149898 11.865624 4.960894 45 H 4.107475 8.278650 9.903452 5.634071 7.128752 46 H 2.448433 5.767216 7.925147 5.654349 4.831205 47 H 5.844943 9.673986 11.445099 3.492674 8.914870 48 H 4.844082 7.654281 9.803490 3.495211 7.231043 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567730 7.048564 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171470 6.703852 8.343155 6.608397 4.731173 27 C 5.220690 5.820172 7.063423 5.376939 4.121371 28 C 7.362929 7.831455 9.447000 7.683555 5.978546 29 C 6.583096 7.086900 8.333323 6.649087 5.506991 30 C 7.545432 8.004259 9.448407 7.706627 6.308485 31 C 8.919913 9.326033 10.747600 9.012796 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358791 6.879202 8.610634 6.916153 4.862342 46 H 4.567011 5.222703 6.218389 4.615553 3.712669 47 H 8.302760 8.732983 10.430687 8.659027 6.875661 48 H 7.045933 7.519695 8.582961 6.977683 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820055 4.534111 4.997553 22 C 6.660714 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270600 9.173231 25 C 4.905292 4.346988 7.245187 5.578933 5.080779 26 C 9.131363 9.162630 2.511249 10.497063 10.527951 27 C 8.120315 7.586621 2.481812 9.422040 8.958020 28 C 10.327251 10.157323 3.780532 11.685495 11.535637 29 C 9.441330 8.755236 3.761825 10.726027 10.116298 30 C 10.472350 9.980837 4.273642 11.795672 11.354931 31 C 11.817828 11.198610 5.702537 13.126731 12.563009 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785625 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024718 2.906760 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927860 3.401138 1.084138 42 H 3.702271 4.801581 7.094394 4.392809 5.368612 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792389 4.898226 7.949042 6.362534 5.538812 45 H 9.254312 9.553979 2.745192 10.622564 10.893551 46 H 7.358396 6.627598 2.668642 8.615046 7.987262 47 H 11.258210 11.187092 4.656342 12.625297 12.564218 48 H 9.781288 8.837851 4.629392 11.011244 10.165668 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808007 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932284 0.000000 26 C 8.857079 3.028821 11.109149 1.403415 9.055298 27 C 7.962233 3.776221 9.767656 1.402980 7.730331 28 C 9.890770 4.412160 12.213932 2.425587 9.875014 29 C 9.095158 4.958601 11.002268 2.426154 8.670762 30 C 10.003734 5.219998 12.171353 2.803583 9.704524 31 C 11.227662 6.625271 13.442006 4.232498 10.778007 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645040 3.870572 34 H 2.647805 4.607903 5.110944 6.047225 4.137262 35 H 6.405303 4.866561 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936065 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621460 3.142203 39 H 4.691798 7.284384 3.373665 7.428690 4.286338 40 H 5.045817 8.512333 2.162479 9.984709 6.327351 41 H 5.781853 9.438572 2.145062 9.846775 5.547299 42 H 1.081159 6.943685 5.168472 8.197936 3.149533 43 H 7.613171 1.080622 9.823964 2.948922 8.471214 44 H 3.135537 8.483208 6.223120 8.494811 1.081424 45 H 9.016652 2.732670 11.352780 2.165017 9.442272 46 H 7.353243 4.039888 8.862669 2.146716 7.014016 47 H 10.746645 5.072576 13.204203 3.408813 10.791531 48 H 9.416212 5.900275 11.155527 3.409577 8.763975 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809072 6.140965 8.076900 7.520174 8.393513 33 H 5.727333 4.951738 6.827965 6.189584 7.032426 34 H 7.076077 6.504487 8.294666 7.811346 8.625110 35 H 6.233207 4.686438 7.173811 5.873118 7.024606 36 H 7.689879 6.364709 8.749178 7.605092 8.717520 37 H 6.515939 5.551624 7.614021 6.803207 7.744560 38 H 6.946684 5.273884 7.800532 6.349337 7.545200 39 H 8.816281 7.031299 9.703132 8.107493 9.392805 40 H 11.152206 10.244756 12.389580 11.576160 12.589718 41 H 11.226821 9.501253 12.161817 10.581836 11.873461 42 H 9.178227 8.513822 10.292405 9.702712 10.536498 43 H 2.922020 4.322261 4.257989 5.323009 5.301393 44 H 9.616591 8.142278 10.323988 8.960411 10.027108 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349522 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266594 3.059483 4.256100 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776284 37 H 9.054068 2.475975 4.852740 4.878191 1.774342 38 H 8.712020 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448837 41 H 13.018721 5.798434 6.603174 6.119731 5.557036 42 H 11.806676 4.913065 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666828 5.390125 5.922849 44 H 11.003049 6.969288 4.764967 5.189422 7.118213 45 H 4.581694 6.841630 5.921489 7.089556 6.700839 46 H 4.598290 5.573136 4.474296 6.004388 3.824951 47 H 2.675034 8.954895 7.711473 9.130713 8.194649 48 H 2.675932 8.049134 6.686509 8.339396 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946955 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685721 43 H 6.815904 5.592981 6.665693 8.345518 9.351619 44 H 7.263751 8.337789 3.666703 4.672418 7.145979 45 H 8.002528 6.731865 7.467794 9.319661 11.188635 46 H 5.531354 4.935364 4.372016 6.015887 9.490361 47 H 9.736082 8.529780 8.827684 10.759602 13.291320 48 H 7.849304 7.213652 6.441282 8.084040 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607976 0.000000 44 H 5.816732 4.166479 9.292096 0.000000 45 H 11.664037 9.214928 2.259817 10.086322 0.000000 46 H 8.483743 7.969150 4.792887 7.401137 4.297256 47 H 13.212228 11.100675 4.707230 11.247437 2.453508 48 H 10.526889 10.113299 6.344818 8.934421 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889958207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3456 3180. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000504 -0.000002606 -0.000001760 2 9 0.000000358 -0.000001890 -0.000000351 3 9 -0.000000198 0.000001226 0.000000271 4 8 -0.000000230 0.000001197 0.000000513 5 7 0.000000092 -0.000000834 0.000002567 6 7 0.000000025 -0.000000240 -0.000001199 7 7 -0.000000100 0.000000410 0.000003060 8 7 0.000000107 -0.000000931 0.000004519 9 7 -0.000000344 0.000001897 -0.000000530 10 6 0.000000028 0.000000072 0.000000147 11 6 0.000000113 -0.000000326 -0.000001318 12 6 0.000000199 -0.000001148 0.000001158 13 6 -0.000000029 0.000000400 0.000000182 14 6 -0.000000098 0.000000895 -0.000002315 15 6 0.000000263 -0.000000849 -0.000001454 16 6 0.000000081 -0.000000620 -0.000000021 17 6 -0.000000377 0.000001671 0.000000396 18 6 0.000000204 -0.000001012 -0.000001423 19 6 0.000000023 -0.000000355 -0.000000099 20 6 -0.000000379 0.000001967 0.000000534 21 6 0.000000038 -0.000001343 0.000003381 22 6 0.000000476 -0.000002353 -0.000001668 23 6 -0.000000177 0.000000956 0.000000222 24 6 0.000000124 -0.000000414 -0.000001208 25 6 -0.000000225 0.000000260 0.000004454 26 6 0.000000257 -0.000001141 -0.000001463 27 6 -0.000000143 0.000000938 -0.000000804 28 6 0.000000126 -0.000000551 -0.000001306 29 6 -0.000000234 0.000001530 -0.000000591 30 6 -0.000000111 0.000000797 -0.000000877 31 6 -0.000000272 0.000001389 -0.000000665 32 1 0.000000238 -0.000001106 -0.000001652 33 1 0.000000202 -0.000001198 0.000001194 34 1 0.000000331 -0.000002034 0.000000862 35 1 -0.000000255 0.000001691 -0.000002017 36 1 -0.000000182 0.000001303 -0.000002294 37 1 -0.000000018 0.000000587 -0.000003360 38 1 -0.000000299 0.000001312 0.000001543 39 1 -0.000000455 0.000002455 0.000000678 40 1 0.000000229 -0.000001150 -0.000000265 41 1 -0.000000561 0.000002983 0.000000744 42 1 0.000000373 -0.000002440 0.000003056 43 1 0.000000643 -0.000003172 -0.000001840 44 1 -0.000000323 0.000001024 0.000005151 45 1 0.000000451 -0.000002180 -0.000001791 46 1 -0.000000258 0.000001493 -0.000000602 47 1 0.000000248 -0.000001126 -0.000001475 48 1 -0.000000465 0.000002567 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005151 RMS 0.000001399 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 0.000000021 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 88 DE= 1.27D-11 DEPred=-6.64D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00194 0.00266 0.00339 0.00502 Eigenvalues --- 0.00567 0.00975 0.01272 0.01496 0.01514 Eigenvalues --- 0.01801 0.01935 0.01970 0.02056 0.02064 Eigenvalues --- 0.02125 0.02133 0.02162 0.02162 0.02177 Eigenvalues --- 0.02184 0.02191 0.02203 0.02223 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02471 Eigenvalues --- 0.02506 0.02708 0.02909 0.03883 0.04283 Eigenvalues --- 0.04853 0.04986 0.05436 0.05600 0.05685 Eigenvalues --- 0.05740 0.05883 0.06132 0.06658 0.06985 Eigenvalues --- 0.07421 0.08197 0.08525 0.09320 0.12324 Eigenvalues --- 0.14433 0.14869 0.15723 0.15969 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16009 Eigenvalues --- 0.16022 0.16094 0.16127 0.16882 0.17442 Eigenvalues --- 0.17829 0.18814 0.20226 0.21885 0.22108 Eigenvalues --- 0.22695 0.22800 0.23390 0.23859 0.24117 Eigenvalues --- 0.24164 0.24655 0.24790 0.24950 0.25013 Eigenvalues --- 0.25163 0.25813 0.25853 0.26303 0.26922 Eigenvalues --- 0.27833 0.28429 0.29237 0.29598 0.31059 Eigenvalues --- 0.32410 0.32844 0.33519 0.34441 0.34491 Eigenvalues --- 0.34500 0.34557 0.34843 0.34983 0.35347 Eigenvalues --- 0.35399 0.35436 0.35453 0.35483 0.35537 Eigenvalues --- 0.35580 0.35661 0.35709 0.36017 0.36117 Eigenvalues --- 0.36296 0.41021 0.41800 0.42334 0.42480 Eigenvalues --- 0.42925 0.43941 0.44999 0.45624 0.46386 Eigenvalues --- 0.46655 0.46778 0.47314 0.47482 0.47582 Eigenvalues --- 0.47742 0.48859 0.49405 0.50375 0.52148 Eigenvalues --- 0.53093 0.54102 0.55887 0.56750 0.61285 Eigenvalues --- 0.64303 0.66121 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.01387359D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65857 0.34143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 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 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.418696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718962 2.571741 2 9 0 -3.568844 -1.114869 1.743982 3 9 0 -7.012117 -1.112375 -1.424079 4 8 0 -0.871095 0.270610 -1.266943 5 7 0 -2.118245 2.042418 0.710879 6 7 0 1.546817 -1.022799 0.238439 7 7 0 -1.809858 2.736458 -0.406741 8 7 0 -3.471558 3.764277 0.718448 9 7 0 8.643703 0.965871 -1.664661 10 6 0 -1.558202 -0.216469 -0.142142 11 6 0 -0.888704 -1.568575 0.262970 12 6 0 -1.428082 0.804230 1.013340 13 6 0 -3.036805 -0.461680 -0.473976 14 6 0 -0.805900 -2.525826 -0.929191 15 6 0 0.475537 -1.388870 0.874223 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518007 -0.261959 -1.770235 18 6 0 2.648907 -0.973435 1.062966 19 6 0 -5.305006 -1.120569 0.183588 20 6 0 -4.850695 -0.475125 -2.109715 21 6 0 -3.110344 2.667030 1.364987 22 6 0 2.401549 -1.319447 2.369136 23 6 0 -5.723648 -0.901299 -1.120647 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756996 -0.358237 26 6 0 5.123772 -0.594178 1.256821 27 6 0 4.009813 -0.135921 -0.835954 28 6 0 6.332514 -0.201124 0.706603 29 6 0 5.213778 0.258847 -1.397571 30 6 0 6.385036 0.229463 -0.627710 31 6 0 7.630009 0.635303 -1.199670 32 1 0 -1.532180 -2.011896 1.029112 33 1 0 -0.368557 1.026913 1.163419 34 1 0 -1.846969 0.412238 1.940027 35 1 0 -0.149325 -2.116088 -1.698028 36 1 0 -1.796410 -2.689597 -1.361301 37 1 0 -0.407165 -3.491254 -0.606825 38 1 0 -1.060915 1.227210 -1.329408 39 1 0 -2.812354 0.062963 -2.526413 40 1 0 -5.990989 -1.455110 0.952549 41 1 0 -5.211081 -0.316737 -3.119860 42 1 0 -3.525296 2.297375 2.292389 43 1 0 3.084629 -1.357237 3.205626 44 1 0 -2.664885 4.518217 -1.126251 45 1 0 5.105345 -0.931687 2.287813 46 1 0 3.098887 -0.115103 -1.423485 47 1 0 7.238918 -0.227648 1.301964 48 1 0 5.253816 0.591385 -2.429462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082216 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128159 4.801192 7 N 5.938622 4.748932 6.550725 2.775182 1.351247 8 N 7.163055 4.986707 6.395914 4.786428 2.190048 9 N 9.353604 12.848915 15.794990 9.548453 11.073468 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256533 9.976977 4.400742 5.651997 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828396 6.106277 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143884 5.872009 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634915 11.136476 5.195811 6.602816 25 C 7.080383 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721812 12.439274 6.561681 7.726351 27 C 4.975406 8.065386 11.080718 4.916735 6.685129 28 C 6.079799 9.997398 13.544348 7.483942 8.743503 29 C 6.293330 9.428197 12.302580 6.086286 7.834874 30 C 6.767833 10.320459 13.487715 7.284349 8.796842 31 C 8.192769 11.710785 14.747765 8.509188 10.032877 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594455 2.073030 34 H 3.417229 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941210 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102892 5.175855 37 H 3.818354 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936275 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456306 6.131595 4.880718 2.132128 43 H 2.447494 6.816440 11.110284 6.188821 6.697113 44 H 8.014276 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693150 12.674528 7.056885 7.969459 46 H 4.904954 7.449228 10.160066 3.991745 6.035634 47 H 6.779533 10.853122 14.536370 8.521728 9.646714 48 H 7.116723 9.907990 12.424440 6.242506 8.143373 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611990 10.676811 12.660562 0.000000 10 C 3.230504 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422988 1.547222 13 C 4.672471 3.426078 4.412436 11.827507 1.535093 14 C 3.026174 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578010 17 C 5.501463 3.710444 4.733527 12.223989 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244934 14.224478 3.868080 20 C 6.836808 4.739313 5.279494 13.578415 3.844316 21 C 6.047570 2.198887 1.323798 12.256849 3.604879 22 C 2.314830 6.472388 7.941184 7.775519 4.816918 23 C 7.397401 5.390797 5.497434 14.498381 4.333290 24 C 2.453697 6.695435 8.589961 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708213 4.126834 26 C 3.743717 7.869930 9.652236 4.833087 6.837290 27 C 2.829703 6.504103 8.578963 4.834629 5.611653 28 C 4.878240 8.727379 10.575650 3.510892 7.936246 29 C 4.214943 7.513439 9.602116 3.512208 6.903748 30 C 5.072153 8.572639 10.557438 2.592131 7.970550 31 C 6.467045 9.703333 11.692495 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953907 2.732269 4.161704 9.445771 2.160033 34 H 4.058635 3.303134 3.920167 11.106506 2.194103 35 H 2.796799 5.288856 7.173233 9.317561 2.830947 36 H 4.063810 5.509396 6.984552 11.065733 2.767571 37 H 3.259722 6.386861 7.986838 10.144122 3.502147 38 H 3.784304 1.920953 4.054827 9.713924 1.934193 39 H 5.275003 3.556063 4.966225 11.523850 2.708455 40 H 7.583889 6.074436 5.800374 15.062708 4.730981 41 H 7.579306 5.315198 5.866278 13.989915 4.713850 42 H 6.400672 3.228130 2.152204 12.865290 4.014451 43 H 3.358708 7.332363 8.683291 7.747247 5.836505 44 H 7.092508 2.103195 2.149898 11.865632 4.960894 45 H 4.107475 8.278644 9.903446 5.634071 7.128750 46 H 2.448432 5.767230 7.925163 5.654349 4.831210 47 H 5.844943 9.673983 11.445097 3.492674 8.914869 48 H 4.844081 7.654295 9.803506 3.495211 7.231047 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703851 8.343155 6.608398 4.731173 27 C 5.220690 5.820179 7.063425 5.376936 4.121370 28 C 7.362929 7.831455 9.447000 7.683556 5.978546 29 C 6.583096 7.086907 8.333325 6.649084 5.506991 30 C 7.545432 8.004263 9.448408 7.706626 6.308485 31 C 8.919913 9.326037 10.747601 9.012794 7.719117 32 H 1.094335 2.818094 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879198 8.610633 6.916156 4.862342 46 H 4.567011 5.222714 6.218392 4.615547 3.712668 47 H 8.302760 8.732982 10.430687 8.659029 6.875661 48 H 7.045933 7.519704 8.582964 6.977677 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309847 6.820056 4.534110 4.997551 22 C 6.660715 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270601 9.173231 25 C 4.905292 4.346988 7.245188 5.578933 5.080778 26 C 9.131363 9.162629 2.511249 10.497063 10.527950 27 C 8.120317 7.586623 2.481812 9.422041 8.958021 28 C 10.327251 10.157322 3.780532 11.685496 11.535636 29 C 9.441332 8.755238 3.761825 10.726028 10.116298 30 C 10.472352 9.980838 4.273642 11.795673 11.354931 31 C 11.817829 11.198610 5.702537 13.126732 12.563010 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577866 4.996511 36 H 3.360817 3.004089 5.346319 4.142316 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702269 4.801579 7.094396 4.392807 5.368610 43 H 7.579191 8.339882 2.219944 8.920466 9.591682 44 H 5.792388 4.898225 7.949043 6.362533 5.538812 45 H 9.254312 9.553977 2.745192 10.622563 10.893551 46 H 7.358399 6.627600 2.668642 8.615049 7.987264 47 H 11.258210 11.187092 4.656342 12.625296 12.564217 48 H 9.781291 8.837853 4.629392 11.011247 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808010 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631884 7.932287 0.000000 26 C 8.857078 3.028821 11.109149 1.403415 9.055296 27 C 7.962243 3.776222 9.767657 1.402980 7.730341 28 C 9.890771 4.412160 12.213932 2.425587 9.875014 29 C 9.095168 4.958601 11.002269 2.426154 8.670773 30 C 10.003740 5.219998 12.171353 2.803583 9.704529 31 C 11.227669 6.625271 13.442006 4.232498 10.778014 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201252 3.825264 6.132859 4.645043 3.870572 34 H 2.647805 4.607903 5.110944 6.047227 4.137262 35 H 6.405303 4.866561 5.734296 4.896557 6.523021 36 H 6.152440 5.780686 4.321935 6.396362 6.579980 37 H 7.008544 4.632706 5.936065 5.357778 7.591881 38 H 3.678723 5.670392 5.129835 5.621461 3.142204 39 H 4.691797 7.284383 3.373665 7.428690 4.286337 40 H 5.045816 8.512333 2.162479 9.984710 6.327350 41 H 5.781852 9.438572 2.145062 9.846775 5.547298 42 H 1.081159 6.943686 5.168470 8.197940 3.149533 43 H 7.613171 1.080622 9.823964 2.948922 8.471213 44 H 3.135537 8.483207 6.223119 8.494814 1.081424 45 H 9.016646 2.732670 11.352780 2.165018 9.442265 46 H 7.353257 4.039888 8.862671 2.146716 7.014031 47 H 10.746644 5.072575 13.204202 3.408813 10.791528 48 H 9.416226 5.900276 11.155529 3.409577 8.763991 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809072 6.140964 8.076901 7.520174 8.393513 33 H 5.727332 4.951746 6.827965 6.189592 7.032431 34 H 7.076077 6.504494 8.294666 7.811353 8.625113 35 H 6.233209 4.686434 7.173812 5.873114 7.024605 36 H 7.689880 6.364706 8.749179 7.605089 8.717519 37 H 6.515941 5.551618 7.614022 6.803201 7.744558 38 H 6.946682 5.273890 7.800531 6.349343 7.545202 39 H 8.816280 7.031300 9.703131 8.107494 9.392805 40 H 11.152206 10.244757 12.389581 11.576162 12.589719 41 H 11.226820 9.501253 12.161816 10.581836 11.873461 42 H 9.178227 8.513831 10.292406 9.702722 10.536504 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616589 8.142288 10.323988 8.960423 10.027114 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349526 3.256750 0.000000 34 H 9.986018 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054065 2.475975 4.852741 4.878191 1.774342 38 H 8.712023 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539238 40 H 13.947525 4.494091 6.149525 4.651345 6.448836 41 H 13.018721 5.798435 6.603174 6.119731 5.557035 42 H 11.806683 4.913064 3.585199 2.548467 6.840998 43 H 6.636062 5.145942 4.666827 5.390125 5.922849 44 H 11.003056 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921484 7.089552 6.700842 46 H 4.598290 5.573135 4.474308 6.004397 3.824943 47 H 2.675034 8.954895 7.711471 9.130712 8.194650 48 H 2.675932 8.049134 6.686520 8.339404 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156932 4.701299 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359267 4.685719 43 H 6.815904 5.592982 6.665692 8.345517 9.351620 44 H 7.263751 8.337789 3.666704 4.672417 7.145978 45 H 8.002531 6.731870 7.467790 9.319660 11.188634 46 H 5.531348 4.935355 4.372026 6.015889 9.490363 47 H 9.736084 8.529783 8.827682 10.759600 13.291320 48 H 7.849299 7.213644 6.441291 8.084042 11.919387 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607976 0.000000 44 H 5.816731 4.166479 9.292095 0.000000 45 H 11.664036 9.214924 2.259816 10.086315 0.000000 46 H 8.483743 7.969163 4.792887 7.401153 4.297256 47 H 13.212227 11.100674 4.707230 11.247434 2.453508 48 H 10.526889 10.113312 6.344818 8.934438 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889358115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3157 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000472 -0.000002621 -0.000001741 2 9 0.000000383 -0.000001889 -0.000000312 3 9 -0.000000130 0.000001238 0.000000295 4 8 -0.000000213 0.000001161 0.000000515 5 7 0.000000115 -0.000000995 0.000002703 6 7 0.000000031 -0.000000239 -0.000001148 7 7 -0.000000012 0.000000537 0.000002796 8 7 0.000000261 -0.000001079 0.000004484 9 7 -0.000000372 0.000001891 -0.000000516 10 6 0.000000094 0.000000050 0.000000110 11 6 0.000000125 -0.000000325 -0.000001317 12 6 0.000000249 -0.000001271 0.000001147 13 6 0.000000057 0.000000437 0.000000218 14 6 -0.000000087 0.000000908 -0.000002308 15 6 0.000000311 -0.000000836 -0.000001490 16 6 -0.000000018 -0.000000658 0.000000038 17 6 -0.000000468 0.000001677 0.000000270 18 6 0.000000153 -0.000001007 -0.000001523 19 6 -0.000000004 -0.000000344 -0.000000142 20 6 -0.000000399 0.000001951 0.000000582 21 6 -0.000000189 -0.000001019 0.000003370 22 6 0.000000506 -0.000002346 -0.000001659 23 6 -0.000000201 0.000000960 0.000000185 24 6 0.000000142 -0.000000414 -0.000001193 25 6 -0.000000373 0.000000285 0.000004613 26 6 0.000000206 -0.000001165 -0.000001465 27 6 -0.000000171 0.000000929 -0.000000760 28 6 0.000000128 -0.000000593 -0.000001209 29 6 -0.000000330 0.000001545 -0.000000647 30 6 -0.000000171 0.000000783 -0.000000857 31 6 -0.000000086 0.000001449 -0.000000748 32 1 0.000000214 -0.000001103 -0.000001643 33 1 0.000000223 -0.000001177 0.000001191 34 1 0.000000307 -0.000002041 0.000000891 35 1 -0.000000259 0.000001689 -0.000002013 36 1 -0.000000195 0.000001301 -0.000002300 37 1 -0.000000020 0.000000589 -0.000003358 38 1 -0.000000314 0.000001351 0.000001552 39 1 -0.000000438 0.000002454 0.000000682 40 1 0.000000235 -0.000001145 -0.000000266 41 1 -0.000000547 0.000002981 0.000000757 42 1 0.000000404 -0.000002476 0.000003054 43 1 0.000000648 -0.000003174 -0.000001825 44 1 -0.000000300 0.000000983 0.000005157 45 1 0.000000459 -0.000002196 -0.000001805 46 1 -0.000000250 0.000001511 -0.000000593 47 1 0.000000276 -0.000001139 -0.000001479 48 1 -0.000000454 0.000002594 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000049 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 89 DE= 2.64D-11 DEPred=-1.42D-12 R=-1.86D+01 Trust test=-1.86D+01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00236 0.00267 0.00341 0.00485 Eigenvalues --- 0.00561 0.00974 0.01271 0.01496 0.01515 Eigenvalues --- 0.01801 0.01918 0.01970 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02159 0.02162 0.02178 Eigenvalues --- 0.02183 0.02191 0.02203 0.02222 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02470 Eigenvalues --- 0.02506 0.02707 0.02908 0.03876 0.04280 Eigenvalues --- 0.04822 0.04988 0.05433 0.05598 0.05686 Eigenvalues --- 0.05732 0.05882 0.06128 0.06656 0.06971 Eigenvalues --- 0.07415 0.08164 0.08522 0.09317 0.12224 Eigenvalues --- 0.14320 0.14727 0.15713 0.15971 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16027 0.16095 0.16123 0.16878 0.17452 Eigenvalues --- 0.17806 0.18801 0.20243 0.21869 0.22107 Eigenvalues --- 0.22699 0.22739 0.23390 0.23791 0.24126 Eigenvalues --- 0.24173 0.24653 0.24802 0.24950 0.25012 Eigenvalues --- 0.25152 0.25809 0.25855 0.26273 0.26920 Eigenvalues --- 0.27835 0.28404 0.29240 0.29596 0.30986 Eigenvalues --- 0.32367 0.32864 0.33770 0.34440 0.34488 Eigenvalues --- 0.34506 0.34559 0.34845 0.34969 0.35335 Eigenvalues --- 0.35400 0.35434 0.35456 0.35482 0.35532 Eigenvalues --- 0.35580 0.35660 0.35706 0.36017 0.36106 Eigenvalues --- 0.36390 0.41029 0.41783 0.42327 0.42422 Eigenvalues --- 0.42923 0.43885 0.45053 0.45616 0.46389 Eigenvalues --- 0.46652 0.46832 0.47301 0.47499 0.47579 Eigenvalues --- 0.47728 0.48840 0.49444 0.50394 0.52162 Eigenvalues --- 0.53084 0.54209 0.55861 0.56728 0.61340 Eigenvalues --- 0.64297 0.66415 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.78330888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.87310713D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 -0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13371 -0.00000 0.00000 -0.00001 -0.00001 3.13370 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D9 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 -0.00000 -0.00000 -0.98498 D11 1.10104 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0.00000 0.00000 3.13839 D30 -0.91718 0.00000 0.00000 0.00000 0.00000 -0.91718 D31 1.25162 0.00000 0.00000 0.00000 0.00000 1.25163 D32 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98316 D33 -2.98740 -0.00000 0.00000 0.00000 0.00000 -2.98740 D34 -0.81859 0.00000 0.00000 0.00000 0.00000 -0.81859 D35 1.22980 0.00000 0.00000 0.00000 0.00000 1.22980 D36 1.17901 0.00000 0.00000 0.00000 0.00000 1.17901 D37 -2.93536 0.00000 0.00000 0.00000 0.00000 -2.93536 D38 -0.88697 0.00000 0.00000 0.00000 0.00000 -0.88697 D39 1.15990 -0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 0.00000 0.00000 0.00000 0.00000 -3.09521 D49 0.05236 0.00000 0.00000 0.00000 0.00000 0.05236 D50 1.12805 0.00000 0.00000 0.00000 0.00000 1.12805 D51 -2.00756 0.00000 0.00000 0.00000 0.00000 -2.00756 D52 -0.98448 -0.00000 0.00000 0.00000 0.00000 -0.98448 D53 2.16309 -0.00000 0.00000 0.00000 0.00000 2.16309 D54 1.12694 0.00000 0.00000 -0.00000 -0.00000 1.12693 D55 -0.97573 -0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93477 0.00000 0.00000 0.00001 0.00001 1.93478 D64 -1.23770 0.00000 0.00000 0.00001 0.00001 -1.23769 D65 -2.16757 0.00000 0.00000 0.00001 0.00001 -2.16756 D66 0.94315 0.00000 0.00000 0.00001 0.00001 0.94315 D67 -0.10332 0.00000 0.00000 0.00001 0.00001 -0.10331 D68 3.00740 0.00000 0.00000 0.00001 0.00001 3.00741 D69 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D70 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 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0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13082 0.00000 0.00000 0.00001 0.00001 -3.13081 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D106 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14032 D109 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00001 -0.00001 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.104449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718961 2.571750 2 9 0 -3.568843 -1.114847 1.743993 3 9 0 -7.012119 -1.112378 -1.424065 4 8 0 -0.871093 0.270591 -1.266950 5 7 0 -2.118235 2.042421 0.710856 6 7 0 1.546814 -1.022803 0.238445 7 7 0 -1.809847 2.736451 -0.406771 8 7 0 -3.471545 3.764283 0.718408 9 7 0 8.643692 0.965909 -1.664648 10 6 0 -1.558200 -0.216476 -0.142144 11 6 0 -0.888706 -1.568580 0.262980 12 6 0 -1.428075 0.804234 1.013328 13 6 0 -3.036805 -0.461685 -0.473973 14 6 0 -0.805905 -2.525842 -0.929172 15 6 0 0.475535 -1.388873 0.874232 16 6 0 -3.968699 -0.894930 0.470497 17 6 0 -3.518007 -0.261977 -1.770235 18 6 0 2.648905 -0.973439 1.062970 19 6 0 -5.305008 -1.120559 0.183601 20 6 0 -4.850696 -0.475144 -2.109711 21 6 0 -3.110332 2.667042 1.364958 22 6 0 2.401550 -1.319448 2.369141 23 6 0 -5.723649 -0.901303 -1.120637 24 6 0 3.943667 -0.566211 0.497777 25 6 0 -2.651642 3.756990 -0.358277 26 6 0 5.123784 -0.594265 1.256797 27 6 0 4.009792 -0.135829 -0.835921 28 6 0 6.332525 -0.201201 0.706581 29 6 0 5.213754 0.258949 -1.397536 30 6 0 6.385028 0.229482 -0.627702 31 6 0 7.629998 0.635332 -1.199659 32 1 0 -1.532184 -2.011892 1.029126 33 1 0 -0.368548 1.026915 1.163401 34 1 0 -1.846960 0.412253 1.940020 35 1 0 -0.149329 -2.116112 -1.698013 36 1 0 -1.796415 -2.689616 -1.361280 37 1 0 -0.407171 -3.491268 -0.606797 38 1 0 -1.060911 1.227191 -1.329424 39 1 0 -2.812354 0.062934 -2.526417 40 1 0 -5.990991 -1.455089 0.952565 41 1 0 -5.211082 -0.316766 -3.119857 42 1 0 -3.525284 2.297396 2.292364 43 1 0 3.084631 -1.357229 3.205632 44 1 0 -2.664871 4.518203 -1.126298 45 1 0 5.105371 -0.931855 2.287761 46 1 0 3.098853 -0.114948 -1.423432 47 1 0 7.238941 -0.227792 1.301920 48 1 0 5.253779 0.591560 -2.429405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437281 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617030 4.273531 6.296784 0.000000 5 N 5.082225 3.624911 6.201674 2.933678 0.000000 6 N 2.562475 5.333395 8.719364 3.128156 4.801183 7 N 5.938631 4.748931 6.550726 2.775182 1.351247 8 N 7.163065 4.986702 6.395911 4.786426 2.190048 9 N 9.353602 12.848906 15.794986 9.548443 11.073435 10 C 3.865680 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095547 6.367922 2.392393 3.840790 12 C 3.678670 2.966417 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918585 14 C 3.914542 4.095186 6.384348 2.817513 5.028015 15 C 1.750722 4.145911 7.837320 3.025209 4.304430 16 C 5.229352 1.352789 3.591526 3.737957 3.479946 17 C 6.259280 3.616596 3.612733 2.746466 3.664073 18 C 2.538467 6.256531 9.976976 4.400742 5.651993 19 C 6.534992 2.334336 2.344970 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664770 21 C 5.965219 3.828391 6.106276 4.205248 1.342482 22 C 1.712683 6.006518 10.151279 5.143887 5.872012 23 C 7.496053 3.590946 1.340439 4.994201 5.001889 24 C 3.979872 7.634911 11.136473 5.195807 6.602804 25 C 7.080393 5.384755 6.622719 4.018833 2.089812 26 C 4.705027 8.721819 12.439277 6.561694 7.726383 27 C 4.975404 8.065367 11.080708 4.916706 6.685058 28 C 6.079798 9.997403 13.544350 7.483951 8.743523 29 C 6.293329 9.428178 12.302570 6.086260 7.834804 30 C 6.767831 10.320451 13.487711 7.284341 8.796816 31 C 8.192768 11.710776 14.747761 8.509179 10.032847 32 H 2.768926 2.337457 6.070993 3.304351 4.108796 33 H 3.281927 3.894371 7.443696 2.594453 2.073030 34 H 3.417235 2.309836 6.349838 3.355151 2.059583 35 H 4.381172 4.954090 6.941211 2.530436 5.193519 36 H 4.784079 3.906932 5.449329 3.102892 5.175856 37 H 3.818347 4.601061 7.067700 3.847415 5.940174 38 H 5.212762 4.606599 6.395265 0.977250 2.438294 39 H 6.468851 4.493979 4.498285 2.323332 3.857475 40 H 6.936277 2.570783 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755392 5.459472 42 H 5.871481 3.456300 6.131593 4.880716 2.132127 43 H 2.447495 6.816440 11.110284 6.188824 6.697114 44 H 8.014286 6.386469 7.119738 4.612985 3.131045 45 H 4.436511 8.693167 12.674534 7.056910 7.969531 46 H 4.904953 7.449198 10.160051 3.991691 6.035514 47 H 6.779533 10.853133 14.536375 8.521745 9.646759 48 H 7.116721 9.907963 12.424426 6.242466 8.143268 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952013 2.254707 0.000000 9 N 7.611991 10.676775 12.660521 0.000000 10 C 3.230499 2.975421 4.499764 10.382420 0.000000 11 C 2.496044 4.453129 5.942886 10.050174 1.562221 12 C 3.576098 2.428145 3.608965 10.422964 1.547223 13 C 4.672468 3.426078 4.412434 11.827499 1.535093 14 C 3.026176 5.382613 7.027505 10.100897 2.553142 15 C 1.298411 4.886946 6.492976 8.871848 2.558049 16 C 5.521873 4.314762 4.692215 12.926483 2.578010 17 C 5.501460 3.710447 4.733526 12.223983 2.548253 18 C 1.377274 5.983635 7.747557 6.865744 4.441287 19 C 6.852739 5.238436 5.244930 14.224471 3.868080 20 C 6.836805 4.739316 5.279494 13.578410 3.844315 21 C 6.047562 2.198887 1.323797 12.256812 3.604878 22 C 2.314830 6.472392 7.941188 7.775516 4.816920 23 C 7.397399 5.390799 5.497432 14.498376 4.333290 24 C 2.453697 6.695424 8.589949 5.395712 5.549987 25 C 6.389799 1.323809 1.353345 11.708173 4.126834 26 C 3.743714 7.869965 9.652278 4.833087 6.837300 27 C 2.829707 6.504026 8.578881 4.834630 5.611627 28 C 4.878238 8.727403 10.575678 3.510892 7.936252 29 C 4.214946 7.513361 9.602031 3.512209 6.903724 30 C 5.072153 8.572612 10.557408 2.592131 7.970541 31 C 6.467046 9.703301 11.692458 1.163215 9.287998 32 H 3.329220 4.968466 6.100972 10.939478 2.143845 33 H 2.953896 2.732269 4.161705 9.445742 2.160033 34 H 4.058626 3.303134 3.920167 11.106481 2.194103 35 H 2.796801 5.288855 7.173231 9.317574 2.830947 36 H 4.063812 5.509398 6.984552 11.065745 2.767573 37 H 3.259726 6.386861 7.986837 10.144140 3.502147 38 H 3.784299 1.920953 4.054825 9.713906 1.934193 39 H 5.275001 3.556067 4.966226 11.523844 2.708455 40 H 7.583888 6.074436 5.800369 15.062702 4.730982 41 H 7.579303 5.315202 5.866279 13.989912 4.713850 42 H 6.400663 3.228130 2.152204 12.865254 4.014449 43 H 3.358708 7.332365 8.683294 7.747241 5.836506 44 H 7.092500 2.103195 2.149898 11.865589 4.960893 45 H 4.107468 8.278720 9.903538 5.634072 7.128771 46 H 2.448440 5.767097 7.925025 5.654350 4.831164 47 H 5.844940 9.674033 11.445158 3.492674 8.914883 48 H 4.844086 7.654176 9.803375 3.495211 7.231012 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874773 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823900 4.489788 17 C 3.571330 3.640446 1.397044 3.631524 4.920516 18 C 3.675441 4.447961 5.911969 4.279521 2.220753 19 C 4.439678 4.407254 2.451788 4.843037 5.827833 20 C 4.745802 4.806716 2.442544 4.686083 6.173132 21 C 4.908204 2.534499 3.629876 6.126945 5.435964 22 C 3.914558 4.584134 6.196350 4.756261 2.439079 23 C 5.073099 5.090641 2.798316 5.182663 6.530476 24 C 4.940820 5.567722 7.048561 5.332426 3.584191 25 C 5.644076 3.478100 4.237800 6.573176 6.146399 26 C 6.171466 6.703874 8.343162 6.608378 4.731170 27 C 5.220694 5.820123 7.063406 5.376969 4.121373 28 C 7.362926 7.831468 9.447004 7.683542 5.978545 29 C 6.583100 7.086854 8.333307 6.649115 5.506993 30 C 7.545432 8.004243 9.448401 7.706634 6.308485 31 C 8.919914 9.326014 10.747593 9.012805 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829640 4.236562 3.126331 35 H 2.166094 4.185090 3.545831 1.090911 2.745136 36 H 2.172297 4.240451 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718948 38 H 3.222071 2.408773 2.736467 3.782920 3.749741 39 H 3.760717 3.872409 2.130288 3.644007 4.947966 40 H 5.149924 5.091998 3.427693 5.618947 6.467340 41 H 5.629703 5.714105 3.427708 5.393023 7.031342 42 H 5.100560 2.874674 3.937481 6.406008 5.621942 43 H 4.948866 5.462841 7.198157 5.796423 3.499115 44 H 6.491054 4.461079 5.036183 7.287879 6.982680 45 H 6.358782 6.879251 8.610648 6.916114 4.862335 46 H 4.567019 5.222621 6.218359 4.615608 3.712673 47 H 8.302756 8.733014 10.430697 8.659004 6.875659 48 H 7.045939 7.519628 8.582937 6.977726 6.137405 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823784 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158322 2.425333 0.000000 21 C 3.771538 4.309848 6.820052 4.534107 4.997552 22 C 6.660715 7.300262 1.373678 8.012938 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919238 7.804679 1.470267 9.270598 9.173228 25 C 4.905289 4.346989 7.245185 5.578930 5.080779 26 C 9.131370 9.162635 2.511248 10.497068 10.527954 27 C 8.120300 7.586607 2.481812 9.422028 8.958009 28 C 10.327255 10.157326 3.780531 11.685499 11.535639 29 C 9.441315 8.755222 3.761824 10.726015 10.116286 30 C 10.472345 9.980832 4.273641 11.795667 11.354926 31 C 11.817821 11.198604 5.702537 13.126726 12.563005 32 H 2.737932 3.852546 4.308252 3.967818 4.819379 33 H 4.139407 4.492945 3.621675 5.471772 5.749705 34 H 2.893095 4.124679 4.785620 4.170446 5.119592 35 H 4.558652 3.845909 4.093756 5.577868 4.996511 36 H 3.360821 3.004089 5.346318 4.142320 3.846124 37 H 4.537181 4.632408 4.297346 5.498526 5.576798 38 H 4.024717 2.906760 4.932450 5.080701 4.227205 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153099 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927858 3.401138 1.084138 42 H 3.702264 4.801578 7.094391 4.392803 5.368609 43 H 7.579191 8.339883 2.219944 8.920466 9.591682 44 H 5.792386 4.898226 7.949040 6.362531 5.538812 45 H 9.254326 9.553989 2.745190 10.622574 10.893559 46 H 7.358371 6.627573 2.668643 8.615026 7.987243 47 H 11.258220 11.187101 4.656341 12.625305 12.564224 48 H 9.781267 8.837831 4.629392 11.011227 10.165652 21 22 23 24 25 21 C 0.000000 22 C 6.876142 0.000000 23 C 5.073529 8.852811 0.000000 24 C 7.807998 2.539192 9.807576 0.000000 25 C 2.089958 7.664449 5.631884 7.932276 0.000000 26 C 8.857115 3.028822 11.109153 1.403415 9.055337 27 C 7.962168 3.776218 9.767645 1.402980 7.730258 28 C 9.890795 4.412159 12.213935 2.425587 9.875042 29 C 9.095092 4.958598 11.002257 2.426154 8.670687 30 C 10.003713 5.219996 12.171349 2.803582 9.704500 31 C 11.227636 6.625268 13.442001 4.232497 10.777978 32 H 4.949318 4.213001 4.839759 5.688345 6.038052 33 H 3.201253 3.825267 6.132860 4.645030 3.870572 34 H 2.647806 4.607903 5.110946 6.047215 4.137263 35 H 6.405301 4.866559 5.734297 4.896560 6.523019 36 H 6.152441 5.780684 4.321937 6.396364 6.579981 37 H 7.008543 4.632701 5.936067 5.357782 7.591881 38 H 3.678722 5.670396 5.129835 5.621455 3.142202 39 H 4.691798 7.284385 3.373665 7.428687 4.286340 40 H 5.045812 8.512334 2.162479 9.984707 6.327347 41 H 5.781853 9.438571 2.145062 9.846772 5.547300 42 H 1.081159 6.943688 5.168468 8.197927 3.149534 43 H 7.613173 1.080622 9.823964 2.948920 8.471216 44 H 3.135537 8.483212 6.223119 8.494802 1.081424 45 H 9.016729 2.732673 11.352788 2.165017 9.442353 46 H 7.353133 4.039884 8.862651 2.146716 7.013890 47 H 10.746697 5.072576 13.204209 3.408813 10.791588 48 H 9.416112 5.900272 11.155512 3.409577 8.763857 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789028 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809068 6.140970 8.076898 7.520179 8.393515 33 H 5.727360 4.951679 6.827981 6.189529 7.032406 34 H 7.076096 6.504443 8.294677 7.811304 8.625093 35 H 6.233188 4.686471 7.173799 5.873148 7.024614 36 H 7.689862 6.364736 8.749167 7.605118 8.717527 37 H 6.515909 5.551669 7.614000 6.803249 7.744571 38 H 6.946704 5.273841 7.800546 6.349296 7.545187 39 H 8.816286 7.031284 9.703136 8.107478 9.392800 40 H 11.152211 10.244745 12.389584 11.576149 12.589713 41 H 11.226823 9.501242 12.161818 10.581826 11.873457 42 H 9.178261 8.513761 10.292428 9.702650 10.536477 43 H 2.922023 4.322255 4.257989 5.323002 5.301389 44 H 9.616632 8.142202 10.324018 8.960332 10.027083 45 H 1.084986 3.404607 2.130703 3.874427 3.389123 46 H 3.393186 1.084165 3.873116 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349499 3.256751 0.000000 34 H 9.985994 2.608695 1.779508 0.000000 35 H 8.266604 3.059483 4.256098 4.744455 0.000000 36 H 9.996933 2.498633 4.714385 4.530201 1.776285 37 H 9.054082 2.475975 4.852739 4.878191 1.774342 38 H 8.712006 4.034416 2.594929 3.459951 3.484897 39 H 10.541852 4.311105 4.529482 4.582910 3.539236 40 H 13.947519 4.494091 6.149526 4.651347 6.448839 41 H 13.018717 5.798431 6.603175 6.119734 5.557034 42 H 11.806651 4.913062 3.585200 2.548466 6.840996 43 H 6.636057 5.145944 4.666829 5.390123 5.922848 44 H 11.003018 6.969288 4.764967 5.189423 7.118212 45 H 4.581694 6.841621 5.921550 7.089602 6.700801 46 H 4.598290 5.573145 4.474195 6.004316 3.825015 47 H 2.675034 8.954891 7.711509 9.130740 8.194625 48 H 2.675932 8.049142 6.686430 8.339335 6.087692 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818030 0.000000 39 H 3.156930 4.701297 2.419884 0.000000 40 H 4.946959 6.144647 6.058695 4.950903 0.000000 41 H 4.514749 6.282554 4.776334 2.500048 4.299844 42 H 6.419376 7.185847 4.509526 5.359267 4.685714 43 H 6.815904 5.592979 6.665694 8.345518 9.351620 44 H 7.263751 8.337788 3.666703 4.672420 7.145975 45 H 8.002491 6.731803 7.467834 9.319672 11.188645 46 H 5.531404 4.935447 4.371934 6.015861 9.490343 47 H 9.736060 8.529742 8.827712 10.759610 13.291328 48 H 7.849346 7.213719 6.441218 8.084018 11.919368 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483950 7.607977 0.000000 44 H 5.816733 4.166479 9.292098 0.000000 45 H 11.664041 9.215003 2.259827 10.086406 0.000000 46 H 8.483726 7.969048 4.792879 7.401006 4.297256 47 H 13.212233 11.100725 4.707233 11.247498 2.453510 48 H 10.526874 10.113205 6.344810 8.934295 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3895141783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2306 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000475 -0.000002632 -0.000001967 2 9 0.000000295 -0.000001858 -0.000000488 3 9 -0.000000443 0.000001188 0.000000205 4 8 -0.000000153 0.000001251 0.000000430 5 7 -0.000000141 -0.000000576 0.000002545 6 7 0.000000157 -0.000000229 -0.000001202 7 7 -0.000000192 0.000000047 0.000003480 8 7 -0.000000105 -0.000000681 0.000004600 9 7 -0.000000416 0.000001886 -0.000000513 10 6 -0.000000135 0.000000054 0.000000393 11 6 0.000000008 -0.000000238 -0.000001334 12 6 0.000000159 -0.000000859 0.000001113 13 6 -0.000000371 0.000000298 -0.000000078 14 6 -0.000000130 0.000000790 -0.000002406 15 6 0.000000157 -0.000000876 -0.000001225 16 6 0.000000276 -0.000000581 -0.000000087 17 6 -0.000000102 0.000001671 0.000000788 18 6 0.000000212 -0.000001051 -0.000001259 19 6 0.000000138 -0.000000351 0.000000004 20 6 -0.000000451 0.000001971 0.000000452 21 6 0.000000640 -0.000001970 0.000003210 22 6 0.000000521 -0.000002318 -0.000001647 23 6 0.000000010 0.000000988 0.000000299 24 6 0.000000111 -0.000000412 -0.000001200 25 6 -0.000000091 0.000000274 0.000004289 26 6 0.000000388 -0.000001076 -0.000001503 27 6 -0.000000165 0.000000945 -0.000000934 28 6 -0.000000029 -0.000000579 -0.000001227 29 6 -0.000000206 0.000001477 -0.000000489 30 6 -0.000000072 0.000000836 -0.000000942 31 6 -0.000000215 0.000001375 -0.000000680 32 1 0.000000348 -0.000001106 -0.000001647 33 1 0.000000146 -0.000001233 0.000001223 34 1 0.000000351 -0.000002020 0.000000778 35 1 -0.000000252 0.000001709 -0.000002008 36 1 -0.000000146 0.000001329 -0.000002266 37 1 -0.000000029 0.000000571 -0.000003365 38 1 -0.000000250 0.000001340 0.000001449 39 1 -0.000000458 0.000002444 0.000000696 40 1 0.000000227 -0.000001165 -0.000000245 41 1 -0.000000606 0.000002991 0.000000686 42 1 0.000000285 -0.000002327 0.000003060 43 1 0.000000632 -0.000003156 -0.000001922 44 1 -0.000000364 0.000001114 0.000005116 45 1 0.000000459 -0.000002184 -0.000001770 46 1 -0.000000243 0.000001483 -0.000000614 47 1 0.000000256 -0.000001120 -0.000001463 48 1 -0.000000483 0.000002564 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005116 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000064 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 90 DE= 0.00D+00 DEPred=-1.10D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00181 0.00272 0.00340 0.00504 Eigenvalues --- 0.00567 0.00976 0.01273 0.01495 0.01513 Eigenvalues --- 0.01801 0.01935 0.01972 0.02056 0.02064 Eigenvalues --- 0.02125 0.02133 0.02161 0.02162 0.02178 Eigenvalues --- 0.02184 0.02191 0.02203 0.02224 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02471 Eigenvalues --- 0.02506 0.02705 0.02909 0.03885 0.04291 Eigenvalues --- 0.04858 0.04992 0.05436 0.05601 0.05686 Eigenvalues --- 0.05740 0.05885 0.06141 0.06655 0.06967 Eigenvalues --- 0.07418 0.08182 0.08526 0.09319 0.12328 Eigenvalues --- 0.14441 0.14876 0.15697 0.15970 0.15998 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16047 0.16095 0.16126 0.16877 0.17413 Eigenvalues --- 0.17829 0.18817 0.20251 0.21871 0.22086 Eigenvalues --- 0.22688 0.22780 0.23383 0.23853 0.24119 Eigenvalues --- 0.24146 0.24652 0.24800 0.24950 0.25017 Eigenvalues --- 0.25176 0.25815 0.25858 0.26321 0.26919 Eigenvalues --- 0.27841 0.28430 0.29247 0.29600 0.31089 Eigenvalues --- 0.32431 0.32858 0.33521 0.34441 0.34489 Eigenvalues --- 0.34499 0.34555 0.34844 0.34948 0.35320 Eigenvalues --- 0.35399 0.35436 0.35464 0.35482 0.35546 Eigenvalues --- 0.35581 0.35657 0.35704 0.36017 0.36119 Eigenvalues --- 0.36268 0.40977 0.41787 0.42290 0.42447 Eigenvalues --- 0.42921 0.43987 0.45016 0.45634 0.46386 Eigenvalues --- 0.46654 0.46814 0.47314 0.47521 0.47599 Eigenvalues --- 0.47761 0.48892 0.49468 0.50383 0.52067 Eigenvalues --- 0.53106 0.54133 0.55938 0.56744 0.61314 Eigenvalues --- 0.64286 0.66117 1.26318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.90469036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30353 0.69647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89978 0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 -0.00000 0.00000 0.00000 1.98156 A37 2.10876 0.00000 -0.00000 -0.00000 -0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 -0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 0.00000 -0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06695 -0.00000 -0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 0.00000 2.12144 A53 2.09479 0.00000 -0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 -0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 -0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 -0.00000 -0.00000 0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 -0.00000 0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A71 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 0.00000 2.11010 A73 2.07310 0.00000 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3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.866957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718972 2.571740 2 9 0 -3.568842 -1.114859 1.743987 3 9 0 -7.012121 -1.112371 -1.424067 4 8 0 -0.871095 0.270599 -1.266949 5 7 0 -2.118237 2.042418 0.710868 6 7 0 1.546815 -1.022802 0.238440 7 7 0 -1.809851 2.736453 -0.406757 8 7 0 -3.471543 3.764282 0.718433 9 7 0 8.643696 0.965896 -1.664650 10 6 0 -1.558201 -0.216474 -0.142145 11 6 0 -0.888705 -1.568580 0.262971 12 6 0 -1.428077 0.804230 1.013332 13 6 0 -3.036806 -0.461682 -0.473975 14 6 0 -0.805904 -2.525835 -0.929187 15 6 0 0.475536 -1.388876 0.874224 16 6 0 -3.968699 -0.894934 0.470494 17 6 0 -3.518009 -0.261967 -1.770235 18 6 0 2.648905 -0.973440 1.062966 19 6 0 -5.305007 -1.120562 0.183597 20 6 0 -4.850699 -0.475131 -2.109711 21 6 0 -3.110331 2.667037 1.364977 22 6 0 2.401548 -1.319456 2.369136 23 6 0 -5.723651 -0.901298 -1.120639 24 6 0 3.943668 -0.566211 0.497775 25 6 0 -2.651645 3.756993 -0.358254 26 6 0 5.123773 -0.594205 1.256815 27 6 0 4.009805 -0.135889 -0.835942 28 6 0 6.332515 -0.201144 0.706599 29 6 0 5.213768 0.258885 -1.397557 30 6 0 6.385031 0.229476 -0.627704 31 6 0 7.630002 0.635322 -1.199661 32 1 0 -1.532183 -2.011897 1.029115 33 1 0 -0.368550 1.026911 1.163408 34 1 0 -1.846962 0.412243 1.940021 35 1 0 -0.149327 -2.116101 -1.698024 36 1 0 -1.796414 -2.689605 -1.361296 37 1 0 -0.407171 -3.491263 -0.606817 38 1 0 -1.060914 1.227199 -1.329419 39 1 0 -2.812357 0.062950 -2.526415 40 1 0 -5.990990 -1.455097 0.952560 41 1 0 -5.211086 -0.316747 -3.119856 42 1 0 -3.525280 2.297388 2.292382 43 1 0 3.084629 -1.357246 3.205626 44 1 0 -2.664875 4.518210 -1.126272 45 1 0 5.105351 -0.931741 2.287797 46 1 0 3.098874 -0.115052 -1.423467 47 1 0 7.238922 -0.227688 1.301954 48 1 0 5.253802 0.591448 -2.429440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617030 4.273531 6.296785 0.000000 5 N 5.082223 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333394 8.719366 3.128158 4.801184 7 N 5.938631 4.748931 6.550723 2.775181 1.351247 8 N 7.163062 4.986707 6.395917 4.786429 2.190048 9 N 9.353603 12.848908 15.794989 9.548448 11.073445 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678668 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918585 14 C 3.914542 4.095185 6.384349 2.817512 5.028015 15 C 1.750721 4.145909 7.837321 3.025210 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256529 9.976977 4.400743 5.651992 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965216 3.828396 6.106280 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143888 5.872011 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634910 11.136475 5.195810 6.602806 25 C 7.080391 5.384757 6.622720 4.018834 2.089812 26 C 4.705028 8.721810 12.439275 6.561685 7.726355 27 C 4.975405 8.065376 11.080715 4.916724 6.685098 28 C 6.079799 9.997395 13.544349 7.483945 8.743500 29 C 6.293330 9.428187 12.302578 6.086276 7.834842 30 C 6.767832 10.320452 13.487714 7.284346 8.796824 31 C 8.192769 11.710777 14.747765 8.509184 10.032857 32 H 2.768924 2.337455 6.070994 3.304351 4.108797 33 H 3.281926 3.894370 7.443695 2.594455 2.073030 34 H 3.417234 2.309835 6.349835 3.355151 2.059583 35 H 4.381172 4.954090 6.941215 2.530436 5.193519 36 H 4.784079 3.906931 5.449331 3.102889 5.175855 37 H 3.818348 4.601058 7.067700 3.847415 5.940174 38 H 5.212762 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857473 40 H 6.936273 2.570783 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871478 3.456308 6.131599 4.880719 2.132128 43 H 2.447495 6.816437 11.110283 6.188825 6.697115 44 H 8.014285 6.386471 7.119739 4.612986 3.131045 45 H 4.436513 8.693151 12.674529 7.056894 7.969477 46 H 4.904954 7.449216 10.160063 3.991727 6.035587 47 H 6.779533 10.853121 14.536371 8.521733 9.646720 48 H 7.116722 9.907978 12.424437 6.242491 8.143329 6 7 8 9 10 6 N 0.000000 7 N 5.080894 0.000000 8 N 6.952013 2.254707 0.000000 9 N 7.611990 10.676789 12.660532 0.000000 10 C 3.230501 2.975420 4.499766 10.382424 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576099 2.428145 3.608965 10.422971 1.547222 13 C 4.672470 3.426077 4.412438 11.827502 1.535093 14 C 3.026177 5.382612 7.027507 10.100893 2.553142 15 C 1.298411 4.886946 6.492976 8.871848 2.558050 16 C 5.521874 4.314761 4.692221 12.926486 2.578010 17 C 5.501463 3.710444 4.733530 12.223988 2.548253 18 C 1.377274 5.983636 7.747554 6.865744 4.441287 19 C 6.852740 5.238435 5.244935 14.224474 3.868080 20 C 6.836808 4.739312 5.279498 13.578415 3.844316 21 C 6.047562 2.198887 1.323797 12.256822 3.604880 22 C 2.314830 6.472392 7.941185 7.775518 4.816920 23 C 7.397401 5.390796 5.497437 14.498380 4.333290 24 C 2.453697 6.695427 8.589948 5.395712 5.549988 25 C 6.389800 1.323809 1.353345 11.708186 4.126835 26 C 3.743716 7.869936 9.652239 4.833087 6.837291 27 C 2.829704 6.504071 8.578927 4.834629 5.611643 28 C 4.878239 8.727380 10.575646 3.510892 7.936246 29 C 4.214944 7.513405 9.602076 3.512209 6.903737 30 C 5.072153 8.572622 10.557414 2.592131 7.970544 31 C 6.467045 9.703313 11.692467 1.163215 9.288002 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953897 2.732270 4.161703 9.445751 2.160033 34 H 4.058627 3.303134 3.920167 11.106489 2.194103 35 H 2.796801 5.288855 7.173234 9.317569 2.830948 36 H 4.063812 5.509394 6.984554 11.065740 2.767571 37 H 3.259728 6.386860 7.986839 10.144136 3.502147 38 H 3.784301 1.920953 4.054827 9.713914 1.934193 39 H 5.275004 3.556064 4.966229 11.523849 2.708455 40 H 7.583888 6.074434 5.800375 15.062704 4.730982 41 H 7.579307 5.315198 5.866282 13.989917 4.713850 42 H 6.400663 3.228130 2.152204 12.865262 4.014452 43 H 3.358708 7.332368 8.683293 7.747245 5.836506 44 H 7.092502 2.103195 2.149898 11.865604 4.960894 45 H 4.107473 8.278665 9.903467 5.634071 7.128755 46 H 2.448434 5.767180 7.925109 5.654349 4.831193 47 H 5.844942 9.673992 11.445103 3.492674 8.914871 48 H 4.844083 7.654247 9.803450 3.495211 7.231033 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823900 4.489788 17 C 3.571331 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447960 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629881 6.126948 5.435964 22 C 3.914558 4.584132 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940820 5.567723 7.048562 5.332427 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171470 6.703853 8.343156 6.608394 4.731172 27 C 5.220691 5.820154 7.063418 5.376949 4.121371 28 C 7.362928 7.831452 9.447000 7.683554 5.978546 29 C 6.583097 7.086882 8.333318 6.649097 5.506991 30 C 7.545432 8.004248 9.448404 7.706632 6.308485 31 C 8.919914 9.326021 10.747597 9.012801 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126331 35 H 2.166094 4.185090 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872408 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618947 6.467339 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621943 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358789 6.879210 8.610637 6.916145 4.862340 46 H 4.567013 5.222677 6.218381 4.615569 3.712670 47 H 8.302759 8.732985 10.430689 8.659024 6.875660 48 H 7.045935 7.519671 8.582954 6.977697 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771543 4.309851 6.820050 4.534112 4.997555 22 C 6.660714 7.300263 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804682 1.470268 9.270599 9.173231 25 C 4.905291 4.346989 7.245184 5.578932 5.080779 26 C 9.131363 9.162632 2.511249 10.497062 10.527952 27 C 8.120310 7.586618 2.481812 9.422036 8.958019 28 C 10.327250 10.157324 3.780532 11.685495 11.535638 29 C 9.441325 8.755234 3.761825 10.726023 10.116296 30 C 10.472347 9.980837 4.273641 11.795669 11.354931 31 C 11.817824 11.198609 5.702537 13.126729 12.563009 32 H 2.737932 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621674 5.471771 5.749704 34 H 2.893093 4.124677 4.785620 4.170443 5.119590 35 H 4.558653 3.845913 4.093757 5.577870 4.996515 36 H 3.360821 3.004089 5.346319 4.142320 3.846125 37 H 4.537180 4.632408 4.297350 5.498525 5.576798 38 H 4.024717 2.906759 4.932451 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702272 4.801584 7.094388 4.392811 5.368615 43 H 7.579190 8.339884 2.219944 8.920464 9.591682 44 H 5.792387 4.898226 7.949040 6.362532 5.538812 45 H 9.254314 9.553982 2.745192 10.622565 10.893554 46 H 7.358389 6.627592 2.668642 8.615041 7.987259 47 H 11.258211 11.187095 4.656342 12.625297 12.564220 48 H 9.781281 8.837847 4.629392 11.011240 10.165666 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.807997 2.539193 9.807578 0.000000 25 C 2.089958 7.664447 5.631885 7.932277 0.000000 26 C 8.857080 3.028821 11.109150 1.403415 9.055302 27 C 7.962209 3.776221 9.767654 1.402980 7.730306 28 C 9.890766 4.412160 12.213932 2.425587 9.875013 29 C 9.095131 4.958600 11.002265 2.426154 8.670734 30 C 10.003718 5.219998 12.171352 2.803583 9.704509 31 C 11.227644 6.625270 13.442005 4.232498 10.777990 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825266 6.132859 4.645032 3.870572 34 H 2.647806 4.607902 5.110944 6.047217 4.137262 35 H 6.405304 4.866560 5.734300 4.896560 6.523021 36 H 6.152443 5.780685 4.321938 6.396365 6.579980 37 H 7.008545 4.632705 5.936067 5.357785 7.591881 38 H 3.678724 5.670397 5.129834 5.621458 3.142204 39 H 4.691800 7.284386 3.373665 7.428690 4.286340 40 H 5.045817 8.512331 2.162479 9.984707 6.327349 41 H 5.781856 9.438573 2.145062 9.846776 5.547300 42 H 1.081159 6.943684 5.168475 8.197926 3.149533 43 H 7.613171 1.080622 9.823963 2.948921 8.471217 44 H 3.135537 8.483211 6.223119 8.494804 1.081424 45 H 9.016664 2.732671 11.352781 2.165017 9.442288 46 H 7.353208 4.039887 8.862665 2.146716 7.013978 47 H 10.746648 5.072576 13.204204 3.408813 10.791538 48 H 9.416177 5.900275 11.155524 3.409577 8.763936 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809071 6.140966 8.076900 7.520176 8.393514 33 H 5.727334 4.951716 6.827962 6.189562 7.032413 34 H 7.076076 6.504470 8.294662 7.811329 8.625099 35 H 6.233204 4.686449 7.173810 5.873128 7.024611 36 H 7.689877 6.364718 8.749178 7.605101 8.717524 37 H 6.515936 5.551640 7.614021 6.803223 7.744569 38 H 6.946688 5.273871 7.800534 6.349324 7.545194 39 H 8.816283 7.031296 9.703134 8.107490 9.392805 40 H 11.152205 10.244752 12.389579 11.576156 12.589715 41 H 11.226823 9.501252 12.161819 10.581836 11.873462 42 H 9.178226 8.513798 10.292400 9.702686 10.536481 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616597 8.142253 10.323989 8.960383 10.027094 45 H 1.084986 3.404607 2.130702 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349507 3.256751 0.000000 34 H 9.986001 2.608695 1.779508 0.000000 35 H 8.266599 3.059483 4.256098 4.744456 0.000000 36 H 9.996929 2.498634 4.714384 4.530200 1.776285 37 H 9.054078 2.475975 4.852740 4.878190 1.774342 38 H 8.712014 4.034416 2.594931 3.459951 3.484898 39 H 10.541857 4.311105 4.529482 4.582908 3.539240 40 H 13.947521 4.494090 6.149525 4.651345 6.448841 41 H 13.018722 5.798432 6.603175 6.119731 5.557039 42 H 11.806657 4.913066 3.585198 2.548467 6.841000 43 H 6.636060 5.145942 4.666830 5.390124 5.922847 44 H 11.003031 6.969288 4.764968 5.189423 7.118213 45 H 4.581694 6.841628 5.921500 7.089563 6.700830 46 H 4.598290 5.573138 4.474263 6.004364 3.824969 47 H 2.675034 8.954894 7.711475 9.130714 8.194645 48 H 2.675932 8.049137 6.686481 8.339374 6.087659 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946960 6.144645 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419380 7.185850 4.509529 5.359271 4.685722 43 H 6.815903 5.592980 6.665697 8.345520 9.351617 44 H 7.263750 8.337789 3.666703 4.672419 7.145977 45 H 8.002520 6.731854 7.467804 9.319665 11.188635 46 H 5.531368 4.935390 4.371993 6.015882 9.490356 47 H 9.736079 8.529776 8.827689 10.759605 13.291320 48 H 7.849317 7.213675 6.441263 8.084036 11.919380 41 42 43 44 45 41 H 0.000000 42 H 6.242432 0.000000 43 H 10.483952 7.607974 0.000000 44 H 5.816732 4.166479 9.292100 0.000000 45 H 11.664039 9.214938 2.259819 10.086340 0.000000 46 H 8.483741 7.969117 4.792885 7.401098 4.297256 47 H 13.212230 11.100676 4.707230 11.247445 2.453508 48 H 10.526888 10.113265 6.344816 8.934380 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891828372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3397. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000002601 -0.000001769 2 9 0.000000343 -0.000001885 -0.000000383 3 9 -0.000000255 0.000001218 0.000000252 4 8 -0.000000248 0.000001258 0.000000535 5 7 0.000000173 -0.000000772 0.000002419 6 7 0.000000043 -0.000000232 -0.000001213 7 7 -0.000000246 0.000000332 0.000003333 8 7 -0.000000049 -0.000000712 0.000004494 9 7 -0.000000288 0.000001916 -0.000000555 10 6 -0.000000032 0.000000098 0.000000173 11 6 0.000000093 -0.000000312 -0.000001305 12 6 0.000000164 -0.000001056 0.000001181 13 6 -0.000000098 0.000000354 0.000000197 14 6 -0.000000110 0.000000899 -0.000002301 15 6 0.000000175 -0.000000876 -0.000001455 16 6 0.000000175 -0.000000583 -0.000000119 17 6 -0.000000313 0.000001665 0.000000498 18 6 0.000000290 -0.000001028 -0.000001347 19 6 0.000000046 -0.000000360 -0.000000060 20 6 -0.000000350 0.000001985 0.000000492 21 6 0.000000237 -0.000001606 0.000003372 22 6 0.000000456 -0.000002337 -0.000001707 23 6 -0.000000178 0.000000949 0.000000257 24 6 0.000000071 -0.000000412 -0.000001244 25 6 -0.000000077 0.000000193 0.000004322 26 6 0.000000280 -0.000001145 -0.000001466 27 6 -0.000000115 0.000000950 -0.000000796 28 6 0.000000164 -0.000000537 -0.000001366 29 6 -0.000000222 0.000001537 -0.000000569 30 6 -0.000000089 0.000000797 -0.000000867 31 6 -0.000000401 0.000001346 -0.000000609 32 1 0.000000262 -0.000001102 -0.000001670 33 1 0.000000158 -0.000001214 0.000001196 34 1 0.000000355 -0.000002022 0.000000840 35 1 -0.000000249 0.000001688 -0.000002031 36 1 -0.000000170 0.000001303 -0.000002292 37 1 -0.000000011 0.000000574 -0.000003366 38 1 -0.000000272 0.000001263 0.000001516 39 1 -0.000000473 0.000002449 0.000000678 40 1 0.000000221 -0.000001152 -0.000000259 41 1 -0.000000570 0.000002983 0.000000733 42 1 0.000000337 -0.000002440 0.000003105 43 1 0.000000633 -0.000003170 -0.000001853 44 1 -0.000000347 0.000001060 0.000005148 45 1 0.000000453 -0.000002199 -0.000001783 46 1 -0.000000257 0.000001505 -0.000000601 47 1 0.000000228 -0.000001143 -0.000001482 48 1 -0.000000473 0.000002574 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001399 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 0.000000022 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= -5.82D-11 DEPred=-2.87D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00226 0.00272 0.00343 0.00487 Eigenvalues --- 0.00560 0.00974 0.01272 0.01496 0.01517 Eigenvalues --- 0.01802 0.01912 0.01972 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02159 0.02162 0.02178 Eigenvalues --- 0.02183 0.02190 0.02203 0.02222 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02471 Eigenvalues --- 0.02506 0.02704 0.02910 0.03873 0.04290 Eigenvalues --- 0.04828 0.04987 0.05435 0.05599 0.05687 Eigenvalues --- 0.05738 0.05879 0.06128 0.06660 0.06977 Eigenvalues --- 0.07419 0.08148 0.08527 0.09318 0.12212 Eigenvalues --- 0.14387 0.14730 0.15697 0.15968 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16027 0.16097 0.16123 0.16866 0.17426 Eigenvalues --- 0.17814 0.18804 0.20259 0.21876 0.22112 Eigenvalues --- 0.22703 0.22736 0.23381 0.23776 0.24131 Eigenvalues --- 0.24161 0.24650 0.24803 0.24950 0.25011 Eigenvalues --- 0.25152 0.25808 0.25856 0.26286 0.26932 Eigenvalues --- 0.27843 0.28430 0.29252 0.29594 0.30988 Eigenvalues --- 0.32396 0.32868 0.33966 0.34444 0.34494 Eigenvalues --- 0.34512 0.34562 0.34844 0.34957 0.35317 Eigenvalues --- 0.35399 0.35436 0.35455 0.35482 0.35540 Eigenvalues --- 0.35581 0.35667 0.35706 0.36017 0.36122 Eigenvalues --- 0.36422 0.41016 0.41804 0.42258 0.42397 Eigenvalues --- 0.42924 0.43928 0.45007 0.45626 0.46386 Eigenvalues --- 0.46654 0.46756 0.47304 0.47485 0.47582 Eigenvalues --- 0.47716 0.48875 0.49444 0.50424 0.52071 Eigenvalues --- 0.53075 0.54120 0.55832 0.56726 0.61344 Eigenvalues --- 0.64275 0.66513 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.00693483D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81299 0.18701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.307176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718959 2.571745 2 9 0 -3.568844 -1.114862 1.743986 3 9 0 -7.012117 -1.112378 -1.424076 4 8 0 -0.871094 0.270603 -1.266944 5 7 0 -2.118243 2.042419 0.710870 6 7 0 1.546817 -1.022799 0.238442 7 7 0 -1.809855 2.736455 -0.406752 8 7 0 -3.471554 3.764280 0.718432 9 7 0 8.643699 0.965883 -1.664658 10 6 0 -1.558201 -0.216471 -0.142142 11 6 0 -0.888704 -1.568576 0.262975 12 6 0 -1.428081 0.804232 1.013336 13 6 0 -3.036805 -0.461682 -0.473975 14 6 0 -0.805902 -2.525832 -0.929182 15 6 0 0.475537 -1.388870 0.874228 16 6 0 -3.968699 -0.894937 0.470492 17 6 0 -3.518006 -0.261966 -1.770235 18 6 0 2.648907 -0.973435 1.062968 19 6 0 -5.305007 -1.120567 0.183592 20 6 0 -4.850695 -0.475133 -2.109715 21 6 0 -3.110341 2.667035 1.364976 22 6 0 2.401550 -1.319445 2.369139 23 6 0 -5.723648 -0.901302 -1.120645 24 6 0 3.943669 -0.566210 0.497775 25 6 0 -2.651651 3.756994 -0.358252 26 6 0 5.123778 -0.594214 1.256810 27 6 0 4.009805 -0.135883 -0.835941 28 6 0 6.332519 -0.201157 0.706593 29 6 0 5.213769 0.258888 -1.397557 30 6 0 6.385034 0.229469 -0.627708 31 6 0 7.630005 0.635312 -1.199667 32 1 0 -1.532181 -2.011894 1.029119 33 1 0 -0.368555 1.026915 1.163415 34 1 0 -1.846968 0.412244 1.940024 35 1 0 -0.149327 -2.116096 -1.698021 36 1 0 -1.796412 -2.689604 -1.361291 37 1 0 -0.407167 -3.491259 -0.606813 38 1 0 -1.060914 1.227203 -1.329414 39 1 0 -2.812353 0.062953 -2.526414 40 1 0 -5.990990 -1.455104 0.952553 41 1 0 -5.211080 -0.316748 -3.119860 42 1 0 -3.525294 2.297384 2.292379 43 1 0 3.084631 -1.357231 3.205629 44 1 0 -2.664880 4.518211 -1.126270 45 1 0 5.105357 -0.931757 2.287791 46 1 0 3.098873 -0.115038 -1.423463 47 1 0 7.238929 -0.227710 1.301944 48 1 0 5.253801 0.591456 -2.429439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437280 0.000000 3 F 8.749942 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082220 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128157 4.801189 7 N 5.938625 4.748933 6.550725 2.775181 1.351247 8 N 7.163059 4.986707 6.395914 4.786428 2.190048 9 N 9.353603 12.848913 15.794987 9.548449 11.073458 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229351 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256534 9.976977 4.400741 5.651997 19 C 6.534992 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965214 3.828396 6.106277 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143885 5.872011 23 C 7.496053 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634915 11.136475 5.195809 6.602813 25 C 7.080387 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721817 12.439276 6.561686 7.726367 27 C 4.975405 8.065379 11.080713 4.916723 6.685103 28 C 6.079799 9.997402 13.544349 7.483946 8.743514 29 C 6.293330 9.428190 12.302575 6.086275 7.834848 30 C 6.767832 10.320458 13.487713 7.284346 8.796835 31 C 8.192769 11.710783 14.747763 8.509184 10.032869 32 H 2.768925 2.337456 6.070996 3.304351 4.108796 33 H 3.281920 3.894370 7.443695 2.594455 2.073030 34 H 3.417233 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954087 6.941210 2.530436 5.193519 36 H 4.784080 3.906926 5.449327 3.102892 5.175855 37 H 3.818352 4.601057 7.067698 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936277 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871477 3.456306 6.131595 4.880718 2.132128 43 H 2.447495 6.816442 11.110285 6.188821 6.697115 44 H 8.014280 6.386473 7.119740 4.612986 3.131045 45 H 4.436513 8.693159 12.674532 7.056895 7.969492 46 H 4.904954 7.449217 10.160059 3.991723 6.035586 47 H 6.779533 10.853128 14.536373 8.521735 9.646736 48 H 7.116722 9.907980 12.424433 6.242489 8.143333 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952018 2.254707 0.000000 9 N 7.611990 10.676799 12.660549 0.000000 10 C 3.230502 2.975420 4.499765 10.382427 0.000000 11 C 2.496044 4.453128 5.942887 10.050173 1.562221 12 C 3.576105 2.428145 3.608965 10.422982 1.547222 13 C 4.672470 3.426078 4.412436 11.827504 1.535093 14 C 3.026175 5.382613 7.027506 10.100889 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521875 4.314762 4.692220 12.926488 2.578010 17 C 5.501462 3.710445 4.733527 12.223986 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441288 19 C 6.852740 5.238436 5.244934 14.224475 3.868080 20 C 6.836807 4.739313 5.279495 13.578412 3.844316 21 C 6.047568 2.198887 1.323798 12.256838 3.604879 22 C 2.314830 6.472390 7.941186 7.775518 4.816919 23 C 7.397400 5.390797 5.497434 14.498379 4.333290 24 C 2.453697 6.695432 8.589958 5.395712 5.549990 25 C 6.389804 1.323809 1.353345 11.708199 4.126834 26 C 3.743716 7.869947 9.652256 4.833087 6.837295 27 C 2.829705 6.504073 8.578932 4.834629 5.611643 28 C 4.878239 8.727391 10.575665 3.510892 7.936250 29 C 4.214944 7.513410 9.602084 3.512208 6.903739 30 C 5.072153 8.572631 10.557429 2.592131 7.970547 31 C 6.467045 9.703323 11.692483 1.163215 9.288005 32 H 3.329220 4.968465 6.100973 10.939476 2.143845 33 H 2.953905 2.732269 4.161704 9.445764 2.160033 34 H 4.058634 3.303134 3.920167 11.106501 2.194103 35 H 2.796799 5.288855 7.173232 9.317565 2.830947 36 H 4.063811 5.509396 6.984552 11.065737 2.767572 37 H 3.259724 6.386860 7.986838 10.144128 3.502147 38 H 3.784302 1.920953 4.054826 9.713917 1.934194 39 H 5.275002 3.556064 4.966225 11.523846 2.708455 40 H 7.583889 6.074436 5.800374 15.062706 4.730981 41 H 7.579305 5.315199 5.866278 13.989913 4.713850 42 H 6.400670 3.228130 2.152204 12.865280 4.014451 43 H 3.358708 7.332364 8.683293 7.747244 5.836505 44 H 7.092505 2.103195 2.149898 11.865617 4.960894 45 H 4.107472 8.278677 9.903486 5.634071 7.128760 46 H 2.448435 5.767177 7.925108 5.654349 4.831192 47 H 5.844942 9.674006 11.445126 3.492674 8.914875 48 H 4.844083 7.654248 9.803454 3.495211 7.231034 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631524 4.920516 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908206 2.534499 3.629879 6.126946 5.435966 22 C 3.914558 4.584134 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567730 7.048564 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171469 6.703864 8.343158 6.608389 4.731172 27 C 5.220691 5.820159 7.063418 5.376949 4.121371 28 C 7.362928 7.831464 9.447002 7.683549 5.978546 29 C 6.583097 7.086888 8.333318 6.649096 5.506991 30 C 7.545432 8.004258 9.448405 7.706628 6.308485 31 C 8.919913 9.326031 10.747598 9.012797 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466486 4.146353 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545829 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760718 3.872407 2.130288 3.644009 4.947966 40 H 5.149924 5.091997 3.427693 5.618944 6.467341 41 H 5.629705 5.714104 3.427708 5.393025 7.031343 42 H 5.100562 2.874675 3.937485 6.406010 5.621945 43 H 4.948866 5.462842 7.198158 5.796424 3.499115 44 H 6.491054 4.461079 5.036185 7.287879 6.982680 45 H 6.358788 6.879223 8.610640 6.916138 4.862339 46 H 4.567014 5.222678 6.218379 4.615572 3.712670 47 H 8.302758 8.732998 10.430692 8.659018 6.875660 48 H 7.045935 7.519676 8.582953 6.977697 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823785 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820057 4.534110 4.997552 22 C 6.660716 7.300262 1.373678 8.012939 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804680 1.470268 9.270601 9.173230 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131367 9.162632 2.511249 10.497066 10.527952 27 C 8.120311 7.586616 2.481812 9.422036 8.958016 28 C 10.327254 10.157324 3.780532 11.685498 11.535637 29 C 9.441326 8.755231 3.761825 10.726023 10.116293 30 C 10.472350 9.980835 4.273641 11.795671 11.354929 31 C 11.817827 11.198607 5.702537 13.126730 12.563007 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785627 4.170443 5.119590 35 H 4.558649 3.845909 4.093756 5.577865 4.996510 36 H 3.360817 3.004089 5.346318 4.142316 3.846124 37 H 4.537178 4.632408 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932450 5.080702 4.227204 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927859 3.401138 1.084138 42 H 3.702269 4.801579 7.094397 4.392807 5.368610 43 H 7.579192 8.339883 2.219944 8.920467 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538812 45 H 9.254319 9.553983 2.745191 10.622569 10.893554 46 H 7.358388 6.627588 2.668643 8.615040 7.987255 47 H 11.258216 11.187095 4.656342 12.625301 12.564220 48 H 9.781281 8.837843 4.629392 11.011238 10.165661 21 22 23 24 25 21 C 0.000000 22 C 6.876141 0.000000 23 C 5.073530 8.852811 0.000000 24 C 7.808008 2.539193 9.807578 0.000000 25 C 2.089958 7.664446 5.631885 7.932284 0.000000 26 C 8.857097 3.028821 11.109151 1.403415 9.055315 27 C 7.962215 3.776220 9.767652 1.402980 7.730308 28 C 9.890784 4.412160 12.213933 2.425587 9.875028 29 C 9.095140 4.958600 11.002264 2.426154 8.670740 30 C 10.003732 5.219997 12.171352 2.803583 9.704520 31 C 11.227659 6.625270 13.442004 4.232497 10.778002 32 H 4.949319 4.213001 4.839762 5.688345 6.038052 33 H 3.201252 3.825266 6.132859 4.645041 3.870572 34 H 2.647805 4.607905 5.110943 6.047226 4.137262 35 H 6.405303 4.866560 5.734296 4.896558 6.523020 36 H 6.152440 5.780685 4.321935 6.396363 6.579980 37 H 7.008544 4.632705 5.936065 5.357779 7.591881 38 H 3.678723 5.670394 5.129835 5.621459 3.142203 39 H 4.691797 7.284384 3.373665 7.428688 4.286338 40 H 5.045816 8.512335 2.162479 9.984709 6.327350 41 H 5.781852 9.438572 2.145062 9.846773 5.547299 42 H 1.081159 6.943689 5.168470 8.197938 3.149533 43 H 7.613173 1.080622 9.823965 2.948921 8.471215 44 H 3.135537 8.483209 6.223120 8.494810 1.081424 45 H 9.016684 2.732671 11.352784 2.165017 9.442303 46 H 7.353208 4.039887 8.862662 2.146716 7.013974 47 H 10.746670 5.072576 13.204206 3.408813 10.791556 48 H 9.416182 5.900274 11.155521 3.409577 8.763938 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809070 6.140966 8.076899 7.520176 8.393514 33 H 5.727347 4.951723 6.827976 6.189571 7.032425 34 H 7.076089 6.504476 8.294675 7.811336 8.625109 35 H 6.233200 4.686449 7.173805 5.873127 7.024607 36 H 7.689872 6.364718 8.749173 7.605100 8.717521 37 H 6.515927 5.551638 7.614012 6.803220 7.744562 38 H 6.946691 5.273870 7.800538 6.349324 7.545197 39 H 8.816282 7.031292 9.703132 8.107486 9.392802 40 H 11.152209 10.244752 12.389583 11.576157 12.589717 41 H 11.226821 9.501248 12.161817 10.581831 11.873459 42 H 9.178245 8.513805 10.292420 9.702696 10.536497 43 H 2.922021 4.322259 4.257989 5.323006 5.301391 44 H 9.616608 8.142254 10.324002 8.960387 10.027104 45 H 1.084986 3.404607 2.130702 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349520 3.256749 0.000000 34 H 9.986013 2.608694 1.779508 0.000000 35 H 8.266596 3.059483 4.256101 4.744456 0.000000 36 H 9.996925 2.498634 4.714385 4.530199 1.776285 37 H 9.054071 2.475975 4.852740 4.878191 1.774342 38 H 8.712017 4.034417 2.594931 3.459951 3.484898 39 H 10.541854 4.311107 4.529482 4.582908 3.539237 40 H 13.947523 4.494091 6.149525 4.651345 6.448836 41 H 13.018718 5.798435 6.603174 6.119731 5.557034 42 H 11.806675 4.913064 3.585199 2.548467 6.840998 43 H 6.636060 5.145943 4.666828 5.390127 5.922849 44 H 11.003043 6.969288 4.764967 5.189422 7.118212 45 H 4.581694 6.841627 5.921514 7.089577 6.700825 46 H 4.598290 5.573139 4.474265 6.004367 3.824973 47 H 2.675034 8.954893 7.711490 9.130729 8.194639 48 H 2.675931 8.049137 6.686487 8.339379 6.087660 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946954 6.144643 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419376 7.185849 4.509528 5.359267 4.685719 43 H 6.815904 5.592981 6.665692 8.345517 9.351622 44 H 7.263751 8.337789 3.666703 4.672417 7.145979 45 H 8.002514 6.731842 7.467809 9.319664 11.188640 46 H 5.531371 4.935392 4.371988 6.015877 9.490355 47 H 9.736073 8.529765 8.827695 10.759604 13.291325 48 H 7.849318 7.213674 6.441262 8.084031 11.919379 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607979 0.000000 44 H 5.816732 4.166479 9.292096 0.000000 45 H 11.664038 9.214961 2.259820 10.086354 0.000000 46 H 8.483735 7.969118 4.792884 7.401093 4.297256 47 H 13.212229 11.100700 4.707231 11.247463 2.453509 48 H 10.526882 10.113272 6.344815 8.934381 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890705807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2663 661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000464 -0.000002627 -0.000001770 2 9 0.000000403 -0.000001897 -0.000000262 3 9 -0.000000108 0.000001245 0.000000308 4 8 -0.000000243 0.000001201 0.000000518 5 7 0.000000287 -0.000000915 0.000002413 6 7 0.000000073 -0.000000230 -0.000001155 7 7 -0.000000186 0.000000551 0.000002973 8 7 0.000000135 -0.000000830 0.000004419 9 7 -0.000000355 0.000001896 -0.000000523 10 6 0.000000109 0.000000055 0.000000122 11 6 0.000000123 -0.000000290 -0.000001292 12 6 0.000000209 -0.000001221 0.000001179 13 6 0.000000070 0.000000434 0.000000189 14 6 -0.000000079 0.000000905 -0.000002302 15 6 0.000000243 -0.000000882 -0.000001458 16 6 -0.000000028 -0.000000644 -0.000000030 17 6 -0.000000457 0.000001674 0.000000299 18 6 0.000000211 -0.000000978 -0.000001500 19 6 -0.000000003 -0.000000350 -0.000000115 20 6 -0.000000394 0.000001952 0.000000585 21 6 -0.000000128 -0.000001223 0.000003499 22 6 0.000000515 -0.000002350 -0.000001705 23 6 -0.000000232 0.000000962 0.000000149 24 6 0.000000072 -0.000000409 -0.000001261 25 6 -0.000000180 0.000000114 0.000004535 26 6 0.000000161 -0.000001156 -0.000001457 27 6 -0.000000157 0.000000898 -0.000000725 28 6 0.000000159 -0.000000588 -0.000001128 29 6 -0.000000450 0.000001506 -0.000000679 30 6 -0.000000229 0.000000767 -0.000000840 31 6 0.000000035 0.000001489 -0.000000802 32 1 0.000000224 -0.000001103 -0.000001656 33 1 0.000000190 -0.000001190 0.000001188 34 1 0.000000320 -0.000002045 0.000000889 35 1 -0.000000259 0.000001688 -0.000002014 36 1 -0.000000198 0.000001298 -0.000002306 37 1 -0.000000020 0.000000583 -0.000003358 38 1 -0.000000303 0.000001311 0.000001561 39 1 -0.000000447 0.000002449 0.000000681 40 1 0.000000227 -0.000001145 -0.000000268 41 1 -0.000000548 0.000002981 0.000000762 42 1 0.000000359 -0.000002479 0.000003126 43 1 0.000000655 -0.000003178 -0.000001815 44 1 -0.000000323 0.000000992 0.000005176 45 1 0.000000456 -0.000002175 -0.000001779 46 1 -0.000000223 0.000001487 -0.000000590 47 1 0.000000284 -0.000001111 -0.000001469 48 1 -0.000000434 0.000002576 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005176 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000052 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 4.64D-11 DEPred=-1.31D-12 R=-3.55D+01 Trust test=-3.55D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00188 0.00272 0.00339 0.00497 Eigenvalues --- 0.00566 0.00973 0.01267 0.01495 0.01525 Eigenvalues --- 0.01801 0.01934 0.01977 0.02056 0.02064 Eigenvalues --- 0.02125 0.02134 0.02161 0.02163 0.02178 Eigenvalues --- 0.02184 0.02191 0.02203 0.02225 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02293 0.02471 Eigenvalues --- 0.02506 0.02717 0.02909 0.03880 0.04270 Eigenvalues --- 0.04836 0.04980 0.05420 0.05599 0.05685 Eigenvalues --- 0.05723 0.05901 0.06127 0.06646 0.06956 Eigenvalues --- 0.07425 0.08179 0.08520 0.09314 0.12289 Eigenvalues --- 0.14339 0.14801 0.15596 0.15965 0.15996 Eigenvalues --- 0.16001 0.16004 0.16006 0.16008 0.16009 Eigenvalues --- 0.16050 0.16094 0.16127 0.16838 0.17444 Eigenvalues --- 0.17854 0.18815 0.20279 0.21864 0.22066 Eigenvalues --- 0.22684 0.22739 0.23368 0.23844 0.24108 Eigenvalues --- 0.24162 0.24652 0.24811 0.24935 0.25013 Eigenvalues --- 0.25179 0.25813 0.25862 0.26219 0.26923 Eigenvalues --- 0.27753 0.28340 0.29193 0.29598 0.31029 Eigenvalues --- 0.32378 0.32857 0.33622 0.34440 0.34475 Eigenvalues --- 0.34502 0.34561 0.34840 0.34948 0.35319 Eigenvalues --- 0.35399 0.35436 0.35457 0.35486 0.35536 Eigenvalues --- 0.35578 0.35612 0.35699 0.36014 0.36089 Eigenvalues --- 0.36371 0.40809 0.41748 0.42383 0.42451 Eigenvalues --- 0.42910 0.43822 0.45041 0.45598 0.46383 Eigenvalues --- 0.46640 0.46861 0.47296 0.47519 0.47587 Eigenvalues --- 0.47750 0.48871 0.49704 0.50307 0.52061 Eigenvalues --- 0.53090 0.54318 0.55875 0.56719 0.61180 Eigenvalues --- 0.64211 0.66186 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.92499691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24318 0.75682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 0.00000 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-0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.738422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718970 2.571742 2 9 0 -3.568843 -1.114859 1.743987 3 9 0 -7.012120 -1.112371 -1.424070 4 8 0 -0.871094 0.270599 -1.266948 5 7 0 -2.118238 2.042418 0.710868 6 7 0 1.546815 -1.022802 0.238441 7 7 0 -1.809851 2.736453 -0.406756 8 7 0 -3.471545 3.764282 0.718432 9 7 0 8.643696 0.965896 -1.664652 10 6 0 -1.558201 -0.216474 -0.142144 11 6 0 -0.888705 -1.568580 0.262973 12 6 0 -1.428077 0.804230 1.013334 13 6 0 -3.036805 -0.461682 -0.473975 14 6 0 -0.805904 -2.525835 -0.929185 15 6 0 0.475536 -1.388875 0.874225 16 6 0 -3.968699 -0.894935 0.470493 17 6 0 -3.518008 -0.261966 -1.770235 18 6 0 2.648905 -0.973440 1.062967 19 6 0 -5.305008 -1.120562 0.183595 20 6 0 -4.850698 -0.475131 -2.109712 21 6 0 -3.110333 2.667037 1.364976 22 6 0 2.401549 -1.319455 2.369137 23 6 0 -5.723650 -0.901298 -1.120640 24 6 0 3.943668 -0.566211 0.497775 25 6 0 -2.651645 3.756993 -0.358255 26 6 0 5.123774 -0.594207 1.256814 27 6 0 4.009804 -0.135888 -0.835941 28 6 0 6.332516 -0.201146 0.706597 29 6 0 5.213768 0.258887 -1.397557 30 6 0 6.385031 0.229475 -0.627705 31 6 0 7.630002 0.635322 -1.199663 32 1 0 -1.532183 -2.011896 1.029117 33 1 0 -0.368551 1.026911 1.163410 34 1 0 -1.846964 0.412243 1.940022 35 1 0 -0.149328 -2.116101 -1.698023 36 1 0 -1.796414 -2.689605 -1.361294 37 1 0 -0.407171 -3.491263 -0.606815 38 1 0 -1.060913 1.227199 -1.329417 39 1 0 -2.812355 0.062950 -2.526415 40 1 0 -5.990991 -1.455097 0.952558 41 1 0 -5.211084 -0.316746 -3.119857 42 1 0 -3.525283 2.297387 2.292381 43 1 0 3.084630 -1.357244 3.205626 44 1 0 -2.664874 4.518210 -1.126272 45 1 0 5.105353 -0.931745 2.287795 46 1 0 3.098873 -0.115049 -1.423466 47 1 0 7.238923 -0.227692 1.301951 48 1 0 5.253800 0.591451 -2.429440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617029 4.273532 6.296784 0.000000 5 N 5.082223 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128157 4.801185 7 N 5.938630 4.748932 6.550724 2.775181 1.351247 8 N 7.163062 4.986707 6.395915 4.786428 2.190048 9 N 9.353603 12.848909 15.794988 9.548446 11.073446 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095546 6.367923 2.392393 3.840790 12 C 3.678668 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918585 14 C 3.914542 4.095184 6.384349 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304430 16 C 5.229350 1.352789 3.591526 3.737957 3.479947 17 C 6.259280 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400742 5.651993 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965217 3.828396 6.106279 4.205250 1.342482 22 C 1.712683 6.006517 10.151279 5.143887 5.872011 23 C 7.496053 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634911 11.136474 5.195809 6.602806 25 C 7.080391 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721812 12.439275 6.561685 7.726357 27 C 4.975405 8.065377 11.080714 4.916723 6.685098 28 C 6.079799 9.997397 13.544348 7.483944 8.743502 29 C 6.293330 9.428188 12.302576 6.086274 7.834842 30 C 6.767832 10.320453 13.487713 7.284344 8.796824 31 C 8.192769 11.710778 14.747763 8.509182 10.032857 32 H 2.768924 2.337456 6.070995 3.304351 4.108797 33 H 3.281925 3.894370 7.443695 2.594455 2.073030 34 H 3.417235 2.309835 6.349835 3.355151 2.059583 35 H 4.381172 4.954089 6.941213 2.530436 5.193519 36 H 4.784079 3.906930 5.449330 3.102890 5.175855 37 H 3.818349 4.601058 7.067700 3.847415 5.940174 38 H 5.212761 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936275 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755392 5.459469 42 H 5.871479 3.456307 6.131597 4.880718 2.132128 43 H 2.447495 6.816439 11.110284 6.188824 6.697115 44 H 8.014284 6.386472 7.119738 4.612986 3.131045 45 H 4.436513 8.693154 12.674530 7.056893 7.969480 46 H 4.904954 7.449216 10.160061 3.991724 6.035586 47 H 6.779533 10.853123 14.536371 8.521732 9.646722 48 H 7.116722 9.907978 12.424435 6.242489 8.143328 6 7 8 9 10 6 N 0.000000 7 N 5.080894 0.000000 8 N 6.952014 2.254707 0.000000 9 N 7.611990 10.676788 12.660533 0.000000 10 C 3.230501 2.975420 4.499766 10.382423 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576100 2.428145 3.608965 10.422972 1.547222 13 C 4.672469 3.426077 4.412437 11.827502 1.535093 14 C 3.026177 5.382612 7.027507 10.100893 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558049 16 C 5.521874 4.314761 4.692220 12.926486 2.578010 17 C 5.501462 3.710444 4.733529 12.223986 2.548253 18 C 1.377274 5.983635 7.747555 6.865744 4.441287 19 C 6.852740 5.238435 5.244935 14.224474 3.868080 20 C 6.836807 4.739312 5.279496 13.578412 3.844316 21 C 6.047563 2.198887 1.323798 12.256823 3.604880 22 C 2.314830 6.472391 7.941186 7.775518 4.816920 23 C 7.397400 5.390796 5.497435 14.498379 4.333290 24 C 2.453697 6.695427 8.589949 5.395712 5.549988 25 C 6.389800 1.323809 1.353345 11.708185 4.126834 26 C 3.743716 7.869937 9.652243 4.833087 6.837291 27 C 2.829704 6.504070 8.578926 4.834629 5.611642 28 C 4.878239 8.727381 10.575649 3.510892 7.936246 29 C 4.214944 7.513404 9.602075 3.512208 6.903737 30 C 5.072153 8.572622 10.557416 2.592131 7.970544 31 C 6.467045 9.703312 11.692468 1.163215 9.288001 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953899 2.732270 4.161703 9.445753 2.160033 34 H 4.058629 3.303134 3.920167 11.106491 2.194103 35 H 2.796801 5.288855 7.173233 9.317568 2.830947 36 H 4.063812 5.509395 6.984553 11.065740 2.767571 37 H 3.259727 6.386860 7.986839 10.144135 3.502147 38 H 3.784300 1.920953 4.054827 9.713912 1.934193 39 H 5.275002 3.556064 4.966228 11.523847 2.708455 40 H 7.583888 6.074435 5.800374 15.062704 4.730982 41 H 7.579306 5.315198 5.866280 13.989914 4.713850 42 H 6.400665 3.228130 2.152204 12.865265 4.014452 43 H 3.358708 7.332366 8.683294 7.747245 5.836506 44 H 7.092502 2.103195 2.149897 11.865603 4.960894 45 H 4.107473 8.278666 9.903471 5.634071 7.128756 46 H 2.448435 5.767177 7.925107 5.654349 4.831191 47 H 5.844942 9.673994 11.445107 3.492674 8.914871 48 H 4.844083 7.654244 9.803448 3.495211 7.231032 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447961 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629880 6.126947 5.435965 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073100 5.090640 2.798316 5.182664 6.530477 24 C 4.940820 5.567724 7.048562 5.332427 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171469 6.703855 8.343156 6.608393 4.731172 27 C 5.220691 5.820154 7.063417 5.376950 4.121371 28 C 7.362928 7.831454 9.447000 7.683554 5.978546 29 C 6.583097 7.086882 8.333317 6.649097 5.506991 30 C 7.545432 8.004250 9.448404 7.706632 6.308485 31 C 8.919914 9.326022 10.747596 9.012801 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618946 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874675 3.937487 6.406011 5.621944 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491054 4.461079 5.036184 7.287879 6.982680 45 H 6.358789 6.879213 8.610637 6.916143 4.862340 46 H 4.567013 5.222676 6.218379 4.615570 3.712670 47 H 8.302759 8.732987 10.430689 8.659023 6.875660 48 H 7.045935 7.519671 8.582953 6.977697 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823785 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820051 4.534111 4.997554 22 C 6.660715 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804681 1.470268 9.270599 9.173230 25 C 4.905291 4.346988 7.245184 5.578932 5.080779 26 C 9.131364 9.162631 2.511249 10.497063 10.527952 27 C 8.120310 7.586617 2.481812 9.422036 8.958017 28 C 10.327251 10.157323 3.780532 11.685495 11.535637 29 C 9.441324 8.755232 3.761825 10.726022 10.116294 30 C 10.472347 9.980835 4.273641 11.795669 11.354929 31 C 11.817824 11.198607 5.702537 13.126729 12.563007 32 H 2.737933 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621675 5.471771 5.749704 34 H 2.893093 4.124676 4.785622 4.170443 5.119590 35 H 4.558652 3.845911 4.093757 5.577868 4.996513 36 H 3.360820 3.004089 5.346319 4.142319 3.846125 37 H 4.537179 4.632408 4.297349 5.498525 5.576798 38 H 4.024717 2.906759 4.932450 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702271 4.801582 7.094390 4.392809 5.368613 43 H 7.579191 8.339883 2.219944 8.920466 9.591682 44 H 5.792388 4.898225 7.949040 6.362532 5.538812 45 H 9.254315 9.553981 2.745192 10.622566 10.893553 46 H 7.358388 6.627590 2.668642 8.615040 7.987257 47 H 11.258212 11.187094 4.656342 12.625298 12.564219 48 H 9.781281 8.837845 4.629392 11.011238 10.165663 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073532 8.852811 0.000000 24 C 7.807999 2.539193 9.807578 0.000000 25 C 2.089958 7.664447 5.631884 7.932277 0.000000 26 C 8.857084 3.028821 11.109150 1.403415 9.055304 27 C 7.962209 3.776221 9.767652 1.402980 7.730304 28 C 9.890770 4.412160 12.213932 2.425587 9.875014 29 C 9.095132 4.958600 11.002264 2.426154 8.670733 30 C 10.003720 5.219997 12.171351 2.803583 9.704509 31 C 11.227646 6.625270 13.442004 4.232498 10.777989 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825266 6.132859 4.645033 3.870572 34 H 2.647806 4.607903 5.110943 6.047219 4.137262 35 H 6.405303 4.866560 5.734299 4.896560 6.523020 36 H 6.152442 5.780685 4.321937 6.396365 6.579980 37 H 7.008545 4.632704 5.936067 5.357784 7.591881 38 H 3.678724 5.670396 5.129835 5.621457 3.142203 39 H 4.691799 7.284385 3.373665 7.428689 4.286339 40 H 5.045817 8.512333 2.162479 9.984707 6.327349 41 H 5.781854 9.438572 2.145062 9.846774 5.547299 42 H 1.081159 6.943686 5.168473 8.197929 3.149533 43 H 7.613172 1.080622 9.823964 2.948921 8.471217 44 H 3.135537 8.483210 6.223119 8.494804 1.081424 45 H 9.016669 2.732671 11.352782 2.165017 9.442290 46 H 7.353207 4.039887 8.862664 2.146716 7.013975 47 H 10.746652 5.072576 13.204204 3.408813 10.791540 48 H 9.416176 5.900275 11.155522 3.409577 8.763933 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809071 6.140966 8.076900 7.520176 8.393514 33 H 5.727336 4.951717 6.827964 6.189563 7.032415 34 H 7.076079 6.504471 8.294665 7.811330 8.625101 35 H 6.233203 4.686449 7.173809 5.873128 7.024611 36 H 7.689876 6.364718 8.749177 7.605101 8.717524 37 H 6.515934 5.551640 7.614020 6.803223 7.744568 38 H 6.946687 5.273869 7.800533 6.349322 7.545193 39 H 8.816282 7.031294 9.703132 8.107488 9.392803 40 H 11.152206 10.244752 12.389580 11.576156 12.589715 41 H 11.226821 9.501250 12.161817 10.581833 11.873460 42 H 9.178230 8.513799 10.292404 9.702687 10.536484 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616598 8.142250 10.323989 8.960381 10.027093 45 H 1.084986 3.404607 2.130702 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349509 3.256750 0.000000 34 H 9.986003 2.608695 1.779508 0.000000 35 H 8.266599 3.059483 4.256099 4.744456 0.000000 36 H 9.996929 2.498634 4.714384 4.530200 1.776285 37 H 9.054077 2.475975 4.852740 4.878191 1.774342 38 H 8.712012 4.034417 2.594931 3.459951 3.484898 39 H 10.541855 4.311106 4.529482 4.582908 3.539239 40 H 13.947521 4.494091 6.149525 4.651345 6.448839 41 H 13.018719 5.798433 6.603175 6.119731 5.557037 42 H 11.806660 4.913065 3.585198 2.548467 6.840999 43 H 6.636060 5.145942 4.666830 5.390126 5.922848 44 H 11.003030 6.969288 4.764968 5.189422 7.118212 45 H 4.581694 6.841628 5.921503 7.089566 6.700829 46 H 4.598290 5.573138 4.474263 6.004364 3.824971 47 H 2.675034 8.954894 7.711478 9.130717 8.194644 48 H 2.675932 8.049137 6.686481 8.339374 6.087660 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701298 2.419882 0.000000 40 H 4.946958 6.144645 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419379 7.185850 4.509528 5.359269 4.685721 43 H 6.815903 5.592980 6.665695 8.345519 9.351619 44 H 7.263750 8.337789 3.666703 4.672418 7.145977 45 H 8.002519 6.731851 7.467804 9.319664 11.188637 46 H 5.531369 4.935391 4.371990 6.015879 9.490355 47 H 9.736078 8.529774 8.827689 10.759603 13.291321 48 H 7.849318 7.213676 6.441260 8.084033 11.919379 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483952 7.607976 0.000000 44 H 5.816732 4.166479 9.292099 0.000000 45 H 11.664038 9.214944 2.259819 10.086342 0.000000 46 H 8.483738 7.969116 4.792885 7.401094 4.297256 47 H 13.212229 11.100681 4.707231 11.247447 2.453508 48 H 10.526885 10.113265 6.344816 8.934377 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892060199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1672 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2541 2085. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000559 -0.000002584 -0.000001786 2 9 0.000000336 -0.000001874 -0.000000431 3 9 -0.000000296 0.000001210 0.000000241 4 8 -0.000000237 0.000001255 0.000000526 5 7 -0.000000023 -0.000000692 0.000002570 6 7 0.000000082 -0.000000206 -0.000001283 7 7 -0.000000156 0.000000201 0.000003344 8 7 -0.000000048 -0.000000829 0.000004606 9 7 -0.000000326 0.000001898 -0.000000539 10 6 -0.000000094 0.000000086 0.000000181 11 6 0.000000072 -0.000000317 -0.000001354 12 6 0.000000120 -0.000000996 0.000001165 13 6 -0.000000165 0.000000339 0.000000177 14 6 -0.000000111 0.000000881 -0.000002322 15 6 0.000000188 -0.000000906 -0.000001364 16 6 0.000000189 -0.000000580 -0.000000130 17 6 -0.000000235 0.000001664 0.000000590 18 6 0.000000231 -0.000001043 -0.000001304 19 6 0.000000114 -0.000000358 -0.000000021 20 6 -0.000000360 0.000001988 0.000000464 21 6 0.000000361 -0.000001680 0.000003307 22 6 0.000000455 -0.000002351 -0.000001678 23 6 -0.000000161 0.000000944 0.000000289 24 6 0.000000116 -0.000000417 -0.000001188 25 6 -0.000000133 0.000000339 0.000004261 26 6 0.000000301 -0.000001138 -0.000001444 27 6 -0.000000150 0.000000945 -0.000000838 28 6 0.000000125 -0.000000537 -0.000001350 29 6 -0.000000171 0.000001538 -0.000000588 30 6 -0.000000059 0.000000804 -0.000000877 31 6 -0.000000364 0.000001363 -0.000000626 32 1 0.000000261 -0.000001100 -0.000001662 33 1 0.000000190 -0.000001219 0.000001199 34 1 0.000000369 -0.000002027 0.000000820 35 1 -0.000000253 0.000001690 -0.000002018 36 1 -0.000000164 0.000001307 -0.000002286 37 1 -0.000000012 0.000000580 -0.000003359 38 1 -0.000000267 0.000001279 0.000001509 39 1 -0.000000480 0.000002451 0.000000667 40 1 0.000000215 -0.000001152 -0.000000274 41 1 -0.000000581 0.000002987 0.000000714 42 1 0.000000368 -0.000002395 0.000003013 43 1 0.000000619 -0.000003170 -0.000001873 44 1 -0.000000342 0.000001074 0.000005128 45 1 0.000000444 -0.000002188 -0.000001805 46 1 -0.000000277 0.000001501 -0.000000607 47 1 0.000000229 -0.000001140 -0.000001481 48 1 -0.000000479 0.000002571 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005128 RMS 0.000001399 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 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 93 DE= -5.00D-12 DEPred=-3.74D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00204 0.00285 0.00341 0.00498 Eigenvalues --- 0.00557 0.00968 0.01276 0.01493 0.01523 Eigenvalues --- 0.01799 0.01897 0.01978 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02156 0.02162 0.02178 Eigenvalues --- 0.02182 0.02191 0.02202 0.02222 0.02232 Eigenvalues --- 0.02241 0.02260 0.02268 0.02294 0.02470 Eigenvalues --- 0.02505 0.02700 0.02908 0.03841 0.04159 Eigenvalues --- 0.04784 0.04994 0.05435 0.05598 0.05688 Eigenvalues --- 0.05726 0.05840 0.06138 0.06661 0.06896 Eigenvalues --- 0.07372 0.08123 0.08526 0.09298 0.12180 Eigenvalues --- 0.14152 0.14606 0.15647 0.15961 0.15989 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16009 Eigenvalues --- 0.16040 0.16096 0.16123 0.16800 0.17413 Eigenvalues --- 0.17837 0.18770 0.20045 0.21884 0.22186 Eigenvalues --- 0.22734 0.22736 0.23365 0.23797 0.24109 Eigenvalues --- 0.24177 0.24638 0.24844 0.24937 0.25009 Eigenvalues --- 0.25133 0.25812 0.25875 0.26304 0.26935 Eigenvalues --- 0.27776 0.28431 0.28989 0.29593 0.30725 Eigenvalues --- 0.32219 0.32864 0.34011 0.34441 0.34463 Eigenvalues --- 0.34511 0.34541 0.34741 0.34872 0.35215 Eigenvalues --- 0.35398 0.35435 0.35464 0.35482 0.35538 Eigenvalues --- 0.35580 0.35665 0.35709 0.36002 0.36019 Eigenvalues --- 0.36447 0.40883 0.41797 0.42147 0.42408 Eigenvalues --- 0.42901 0.43849 0.44943 0.45634 0.46381 Eigenvalues --- 0.46656 0.46798 0.47312 0.47524 0.47601 Eigenvalues --- 0.47717 0.48893 0.49526 0.50400 0.52057 Eigenvalues --- 0.53101 0.54108 0.55875 0.56684 0.61030 Eigenvalues --- 0.64118 0.66398 1.26011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.33946861D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.25314762D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 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0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000015 0.000004 NO Predicted change in Energy=-1.199352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718954 2.571744 2 9 0 -3.568845 -1.114868 1.743982 3 9 0 -7.012115 -1.112379 -1.424082 4 8 0 -0.871094 0.270611 -1.266941 5 7 0 -2.118248 2.042419 0.710878 6 7 0 1.546818 -1.022798 0.238440 7 7 0 -1.809860 2.736459 -0.406741 8 7 0 -3.471563 3.764276 0.718443 9 7 0 8.643705 0.965866 -1.664664 10 6 0 -1.558202 -0.216468 -0.142141 11 6 0 -0.888703 -1.568574 0.262973 12 6 0 -1.428084 0.804232 1.013341 13 6 0 -3.036805 -0.461680 -0.473976 14 6 0 -0.805899 -2.525826 -0.929187 15 6 0 0.475538 -1.388867 0.874226 16 6 0 -3.968699 -0.894940 0.470489 17 6 0 -3.518005 -0.261960 -1.770236 18 6 0 2.648908 -0.973432 1.062967 19 6 0 -5.305006 -1.120571 0.183587 20 6 0 -4.850694 -0.475128 -2.109717 21 6 0 -3.110349 2.667030 1.364984 22 6 0 2.401549 -1.319440 2.369138 23 6 0 -5.723647 -0.901302 -1.120649 24 6 0 3.943671 -0.566210 0.497773 25 6 0 -2.651659 3.756995 -0.358240 26 6 0 5.123775 -0.594192 1.256816 27 6 0 4.009812 -0.135908 -0.835950 28 6 0 6.332518 -0.201140 0.706597 29 6 0 5.213777 0.258859 -1.397568 30 6 0 6.385038 0.229461 -0.627711 31 6 0 7.630010 0.635298 -1.199672 32 1 0 -1.532179 -2.011894 1.029116 33 1 0 -0.368559 1.026916 1.163420 34 1 0 -1.846971 0.412240 1.940027 35 1 0 -0.149325 -2.116087 -1.698025 36 1 0 -1.796409 -2.689598 -1.361296 37 1 0 -0.407163 -3.491253 -0.606821 38 1 0 -1.060915 1.227211 -1.329408 39 1 0 -2.812352 0.062962 -2.526413 40 1 0 -5.990989 -1.455112 0.952547 41 1 0 -5.211078 -0.316740 -3.119862 42 1 0 -3.525302 2.297375 2.292386 43 1 0 3.084630 -1.357227 3.205629 44 1 0 -2.664888 4.518216 -1.126254 45 1 0 5.105351 -0.931713 2.287804 46 1 0 3.098883 -0.115079 -1.423477 47 1 0 7.238924 -0.227675 1.301955 48 1 0 5.253813 0.591407 -2.429456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333399 8.719366 3.128159 4.801194 7 N 5.938620 4.748933 6.550725 2.775182 1.351247 8 N 7.163054 4.986706 6.395911 4.786427 2.190048 9 N 9.353604 12.848918 15.794989 9.548453 11.073473 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419783 2.918585 14 C 3.914546 4.095180 6.384346 2.817514 5.028015 15 C 1.750722 4.145912 7.837322 3.025207 4.304432 16 C 5.229350 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256535 9.976977 4.400741 5.652000 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965209 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143883 5.872009 23 C 7.496053 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634917 11.136475 5.195811 6.602820 25 C 7.080381 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721816 12.439275 6.561684 7.726362 27 C 4.975406 8.065385 11.080716 4.916731 6.685125 28 C 6.079799 9.997402 13.544349 7.483945 8.743513 29 C 6.293330 9.428197 12.302578 6.086284 7.834872 30 C 6.767832 10.320461 13.487714 7.284350 8.796847 31 C 8.192769 11.710787 14.747765 8.509188 10.032882 32 H 2.768925 2.337455 6.070997 3.304351 4.108796 33 H 3.281914 3.894370 7.443695 2.594455 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059582 35 H 4.381176 4.954086 6.941208 2.530437 5.193520 36 H 4.784082 3.906924 5.449326 3.102893 5.175854 37 H 3.818356 4.601055 7.067698 3.847416 5.940174 38 H 5.212753 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936276 2.570782 2.609316 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459468 42 H 5.871472 3.456305 6.131592 4.880717 2.132128 43 H 2.447495 6.816441 11.110285 6.188819 6.697112 44 H 8.014274 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693155 12.674530 7.056889 7.969475 46 H 4.904954 7.449226 10.160064 3.991738 6.035622 47 H 6.779533 10.853127 14.536371 8.521731 9.646729 48 H 7.116723 9.907989 12.424437 6.242502 8.143366 6 7 8 9 10 6 N 0.000000 7 N 5.080902 0.000000 8 N 6.952023 2.254707 0.000000 9 N 7.611990 10.676815 12.660570 0.000000 10 C 3.230504 2.975420 4.499764 10.382432 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422992 1.547222 13 C 4.672472 3.426078 4.412435 11.827507 1.535093 14 C 3.026173 5.382613 7.027505 10.100884 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926492 2.578010 17 C 5.501463 3.710444 4.733525 12.223989 2.548253 18 C 1.377274 5.983640 7.747564 6.865744 4.441289 19 C 6.852741 5.238436 5.244932 14.224478 3.868080 20 C 6.836808 4.739313 5.279492 13.578414 3.844316 21 C 6.047573 2.198887 1.323798 12.256856 3.604878 22 C 2.314830 6.472387 7.941185 7.775518 4.816918 23 C 7.397401 5.390797 5.497432 14.498381 4.333290 24 C 2.453697 6.695438 8.589966 5.395712 5.549993 25 C 6.389809 1.323809 1.353345 11.708219 4.126834 26 C 3.743717 7.869940 9.652250 4.833087 6.837293 27 C 2.829704 6.504098 8.578959 4.834629 5.611652 28 C 4.878239 8.727390 10.575664 3.510892 7.936249 29 C 4.214943 7.513435 9.602113 3.512208 6.903747 30 C 5.072153 8.572643 10.557444 2.592130 7.970551 31 C 6.467045 9.703337 11.692502 1.163215 9.288009 32 H 3.329219 4.968465 6.100972 10.939475 2.143845 33 H 2.953910 2.732269 4.161704 9.445776 2.160034 34 H 4.058638 3.303134 3.920167 11.106511 2.194103 35 H 2.796798 5.288856 7.173232 9.317560 2.830947 36 H 4.063809 5.509397 6.984550 11.065732 2.767572 37 H 3.259721 6.386861 7.986837 10.144119 3.502147 38 H 3.784304 1.920954 4.054826 9.713926 1.934194 39 H 5.275003 3.556063 4.966223 11.523849 2.708455 40 H 7.583890 6.074436 5.800372 15.062709 4.730981 41 H 7.579305 5.315198 5.866275 13.989914 4.713850 42 H 6.400675 3.228130 2.152204 12.865298 4.014450 43 H 3.358708 7.332361 8.683292 7.747246 5.836504 44 H 7.092510 2.103195 2.149898 11.865638 4.960894 45 H 4.107474 8.278659 9.903467 5.634071 7.128754 46 H 2.448434 5.767216 7.925149 5.654349 4.831205 47 H 5.844942 9.673997 11.445117 3.492674 8.914873 48 H 4.844082 7.654286 9.803497 3.495211 7.231045 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447968 5.911972 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908205 2.534499 3.629877 6.126945 5.435966 22 C 3.914558 4.584132 6.196350 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182661 6.530477 24 C 4.940820 5.567736 7.048565 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171470 6.703860 8.343157 6.608393 4.731173 27 C 5.220690 5.820176 7.063424 5.376939 4.121371 28 C 7.362928 7.831463 9.447002 7.683551 5.978546 29 C 6.583097 7.086905 8.333324 6.649086 5.506991 30 C 7.545432 8.004267 9.448409 7.706625 6.308485 31 C 8.919913 9.326041 10.747601 9.012793 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644009 4.947966 40 H 5.149923 5.091997 3.427693 5.618942 6.467341 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937483 6.406008 5.621946 43 H 4.948865 5.462840 7.198157 5.796425 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358790 6.879210 8.610636 6.916148 4.862341 46 H 4.567012 5.222705 6.218388 4.615555 3.712669 47 H 8.302759 8.732993 10.430690 8.659023 6.875661 48 H 7.045934 7.519700 8.582962 6.977682 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823785 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771539 4.309845 6.820060 4.534108 4.997549 22 C 6.660716 7.300261 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804681 1.470268 9.270602 9.173230 25 C 4.905291 4.346987 7.245190 5.578932 5.080777 26 C 9.131366 9.162630 2.511249 10.497065 10.527951 27 C 8.120316 7.586620 2.481812 9.422040 8.958019 28 C 10.327254 10.157323 3.780532 11.685498 11.535637 29 C 9.441331 8.755236 3.761825 10.726027 10.116296 30 C 10.472353 9.980837 4.273641 11.795673 11.354930 31 C 11.817830 11.198610 5.702537 13.126733 12.563009 32 H 2.737933 3.852550 4.308252 3.967820 4.819384 33 H 4.139407 4.492945 3.621683 5.471772 5.749704 34 H 2.893094 4.124676 4.785630 4.170443 5.119590 35 H 4.558648 3.845908 4.093756 5.577864 4.996509 36 H 3.360815 3.004089 5.346318 4.142314 3.846123 37 H 4.537177 4.632408 4.297346 5.498522 5.576798 38 H 4.024718 2.906759 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702267 4.801577 7.094400 4.392805 5.368607 43 H 7.579192 8.339882 2.219944 8.920467 9.591682 44 H 5.792388 4.898224 7.949045 6.362533 5.538811 45 H 9.254316 9.553980 2.745192 10.622567 10.893552 46 H 7.358397 6.627596 2.668643 8.615046 7.987260 47 H 11.258214 11.187093 4.656342 12.625300 12.564219 48 H 9.781289 8.837850 4.629392 11.011245 10.165666 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073528 8.852811 0.000000 24 C 7.808015 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631883 7.932291 0.000000 26 C 8.857092 3.028821 11.109150 1.403415 9.055309 27 C 7.962239 3.776221 9.767655 1.402980 7.730335 28 C 9.890784 4.412160 12.213933 2.425587 9.875026 29 C 9.095166 4.958601 11.002267 2.426154 8.670769 30 C 10.003747 5.219998 12.171353 2.803583 9.704535 31 C 11.227676 6.625270 13.442006 4.232498 10.778020 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825264 6.132859 4.645047 3.870572 34 H 2.647805 4.607904 5.110943 6.047231 4.137262 35 H 6.405302 4.866562 5.734294 4.896557 6.523021 36 H 6.152438 5.780686 4.321933 6.396361 6.579980 37 H 7.008543 4.632707 5.936064 5.357776 7.591881 38 H 3.678723 5.670391 5.129835 5.621462 3.142203 39 H 4.691795 7.284383 3.373665 7.428689 4.286336 40 H 5.045814 8.512335 2.162479 9.984711 6.327350 41 H 5.781849 9.438571 2.145062 9.846774 5.547297 42 H 1.081159 6.943688 5.168467 8.197946 3.149533 43 H 7.613172 1.080622 9.823965 2.948922 8.471212 44 H 3.135537 8.483206 6.223119 8.494817 1.081424 45 H 9.016666 2.732671 11.352782 2.165017 9.442284 46 H 7.353245 4.039888 8.862668 2.146716 7.014016 47 H 10.746662 5.072576 13.204204 3.408813 10.791546 48 H 9.416219 5.900275 11.155526 3.409577 8.763981 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809071 6.140965 8.076900 7.520175 8.393513 33 H 5.727342 4.951744 6.827975 6.189591 7.032436 34 H 7.076086 6.504492 8.294675 7.811352 8.625118 35 H 6.233204 4.686438 7.173808 5.873117 7.024604 36 H 7.689876 6.364709 8.749175 7.605091 8.717518 37 H 6.515933 5.551622 7.614015 6.803204 7.744555 38 H 6.946687 5.273885 7.800536 6.349339 7.545204 39 H 8.816280 7.031297 9.703131 8.107491 9.392804 40 H 11.152208 10.244757 12.389583 11.576161 12.589720 41 H 11.226820 9.501251 12.161816 10.581834 11.873460 42 H 9.178241 8.513829 10.292420 9.702721 10.536511 43 H 2.922021 4.322261 4.257989 5.323008 5.301392 44 H 9.616602 8.142282 10.324000 8.960418 10.027119 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349531 3.256749 0.000000 34 H 9.986022 2.608693 1.779508 0.000000 35 H 8.266591 3.059483 4.256102 4.744456 0.000000 36 H 9.996921 2.498634 4.714385 4.530198 1.776285 37 H 9.054063 2.475975 4.852741 4.878191 1.774342 38 H 8.712025 4.034417 2.594931 3.459951 3.484898 39 H 10.541856 4.311108 4.529482 4.582908 3.539237 40 H 13.947526 4.494091 6.149525 4.651345 6.448834 41 H 13.018719 5.798436 6.603174 6.119731 5.557033 42 H 11.806691 4.913063 3.585199 2.548467 6.840997 43 H 6.636061 5.145942 4.666826 5.390126 5.922850 44 H 11.003062 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841629 5.921499 7.089566 6.700835 46 H 4.598290 5.573137 4.474299 6.004390 3.824953 47 H 2.675034 8.954894 7.711484 9.130724 8.194645 48 H 2.675931 8.049135 6.686515 8.339401 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156932 4.701299 2.419882 0.000000 40 H 4.946951 6.144641 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685716 43 H 6.815905 5.592983 6.665690 8.345516 9.351622 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002523 6.731857 7.467798 9.319661 11.188638 46 H 5.531356 4.935366 4.372015 6.015885 9.490361 47 H 9.736078 8.529772 8.827689 10.759601 13.291324 48 H 7.849304 7.213651 6.441284 8.084038 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607978 0.000000 44 H 5.816730 4.166479 9.292093 0.000000 45 H 11.664036 9.214944 2.259818 10.086334 0.000000 46 H 8.483740 7.969153 4.792886 7.401137 4.297256 47 H 13.212227 11.100693 4.707230 11.247452 2.453508 48 H 10.526886 10.113306 6.344817 8.934427 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889220716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3052 1659. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000580 -0.000002590 -0.000001827 2 9 0.000000358 -0.000001867 -0.000000389 3 9 -0.000000253 0.000001225 0.000000265 4 8 -0.000000264 0.000001254 0.000000530 5 7 -0.000000080 -0.000000708 0.000002628 6 7 0.000000116 -0.000000193 -0.000001332 7 7 -0.000000133 0.000000219 0.000003252 8 7 -0.000000041 -0.000000853 0.000004668 9 7 -0.000000337 0.000001895 -0.000000533 10 6 -0.000000087 0.000000070 0.000000175 11 6 0.000000055 -0.000000290 -0.000001369 12 6 0.000000122 -0.000001011 0.000001186 13 6 -0.000000116 0.000000344 0.000000172 14 6 -0.000000086 0.000000902 -0.000002312 15 6 0.000000124 -0.000000954 -0.000001298 16 6 0.000000140 -0.000000588 -0.000000169 17 6 -0.000000221 0.000001659 0.000000600 18 6 0.000000221 -0.000001018 -0.000001305 19 6 0.000000139 -0.000000351 0.000000009 20 6 -0.000000355 0.000001986 0.000000461 21 6 0.000000361 -0.000001625 0.000003322 22 6 0.000000459 -0.000002369 -0.000001682 23 6 -0.000000230 0.000000934 0.000000258 24 6 0.000000140 -0.000000426 -0.000001196 25 6 -0.000000130 0.000000350 0.000004225 26 6 0.000000262 -0.000001160 -0.000001441 27 6 -0.000000155 0.000000943 -0.000000813 28 6 0.000000152 -0.000000553 -0.000001313 29 6 -0.000000231 0.000001551 -0.000000627 30 6 -0.000000127 0.000000790 -0.000000844 31 6 -0.000000233 0.000001414 -0.000000681 32 1 0.000000255 -0.000001099 -0.000001661 33 1 0.000000183 -0.000001215 0.000001189 34 1 0.000000383 -0.000002025 0.000000812 35 1 -0.000000259 0.000001684 -0.000002011 36 1 -0.000000170 0.000001301 -0.000002296 37 1 -0.000000008 0.000000573 -0.000003354 38 1 -0.000000260 0.000001275 0.000001516 39 1 -0.000000488 0.000002444 0.000000655 40 1 0.000000193 -0.000001143 -0.000000293 41 1 -0.000000579 0.000002982 0.000000715 42 1 0.000000380 -0.000002406 0.000003011 43 1 0.000000626 -0.000003174 -0.000001862 44 1 -0.000000337 0.000001063 0.000005118 45 1 0.000000440 -0.000002199 -0.000001805 46 1 -0.000000279 0.000001510 -0.000000595 47 1 0.000000241 -0.000001142 -0.000001488 48 1 -0.000000470 0.000002592 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005118 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000031 Search for a local minimum. Step number 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 94 DE= -1.82D-11 DEPred=-1.20D-12 R= 1.52D+01 Trust test= 1.52D+01 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00055 0.00222 0.00277 0.00337 0.00486 Eigenvalues --- 0.00564 0.00969 0.01262 0.01495 0.01526 Eigenvalues --- 0.01802 0.01934 0.01978 0.02056 0.02064 Eigenvalues --- 0.02125 0.02134 0.02160 0.02163 0.02178 Eigenvalues --- 0.02184 0.02192 0.02202 0.02222 0.02232 Eigenvalues --- 0.02242 0.02260 0.02268 0.02295 0.02469 Eigenvalues --- 0.02506 0.02708 0.02909 0.03861 0.04132 Eigenvalues --- 0.04812 0.04988 0.05439 0.05597 0.05683 Eigenvalues --- 0.05738 0.05881 0.06119 0.06651 0.06948 Eigenvalues --- 0.07407 0.08168 0.08509 0.09310 0.12225 Eigenvalues --- 0.14156 0.14722 0.15675 0.15965 0.15993 Eigenvalues --- 0.16001 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16034 0.16097 0.16127 0.16839 0.17386 Eigenvalues --- 0.17813 0.18847 0.20186 0.21838 0.22074 Eigenvalues --- 0.22677 0.22734 0.23375 0.23810 0.24091 Eigenvalues --- 0.24131 0.24653 0.24802 0.24936 0.25009 Eigenvalues --- 0.25143 0.25810 0.25865 0.26278 0.26904 Eigenvalues --- 0.27829 0.28360 0.29047 0.29596 0.30816 Eigenvalues --- 0.32179 0.32855 0.33687 0.34443 0.34488 Eigenvalues --- 0.34497 0.34542 0.34809 0.34911 0.35228 Eigenvalues --- 0.35398 0.35436 0.35452 0.35480 0.35537 Eigenvalues --- 0.35581 0.35665 0.35721 0.36013 0.36031 Eigenvalues --- 0.36274 0.40994 0.41835 0.42160 0.42409 Eigenvalues --- 0.42903 0.43821 0.44926 0.45631 0.46383 Eigenvalues --- 0.46639 0.46735 0.47308 0.47495 0.47580 Eigenvalues --- 0.47741 0.48938 0.49521 0.50390 0.52102 Eigenvalues --- 0.53087 0.53979 0.55863 0.56708 0.61158 Eigenvalues --- 0.64070 0.66179 1.26110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.66987591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.49225542D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59587 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 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-0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.413705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718980 2.571746 2 9 0 -3.568840 -1.114836 1.743998 3 9 0 -7.012125 -1.112374 -1.424051 4 8 0 -0.871095 0.270580 -1.266958 5 7 0 -2.118224 2.042422 0.710846 6 7 0 1.546811 -1.022804 0.238445 7 7 0 -1.809839 2.736445 -0.406784 8 7 0 -3.471528 3.764289 0.718398 9 7 0 8.643684 0.965935 -1.664636 10 6 0 -1.558200 -0.216480 -0.142148 11 6 0 -0.888709 -1.568585 0.262979 12 6 0 -1.428068 0.804234 1.013320 13 6 0 -3.036806 -0.461686 -0.473972 14 6 0 -0.805909 -2.525849 -0.929171 15 6 0 0.475533 -1.388880 0.874231 16 6 0 -3.968699 -0.894925 0.470502 17 6 0 -3.518010 -0.261984 -1.770233 18 6 0 2.648903 -0.973446 1.062970 19 6 0 -5.305009 -1.120552 0.183610 20 6 0 -4.850701 -0.475149 -2.109706 21 6 0 -3.110316 2.667049 1.364951 22 6 0 2.401549 -1.319465 2.369139 23 6 0 -5.723653 -0.901301 -1.120627 24 6 0 3.943664 -0.566212 0.497779 25 6 0 -2.651630 3.756988 -0.358291 26 6 0 5.123783 -0.594279 1.256795 27 6 0 4.009785 -0.135810 -0.835913 28 6 0 6.332522 -0.201207 0.706581 29 6 0 5.213747 0.258976 -1.397526 30 6 0 6.385022 0.229495 -0.627695 31 6 0 7.629991 0.635353 -1.199650 32 1 0 -1.532188 -2.011893 1.029126 33 1 0 -0.368539 1.026912 1.163389 34 1 0 -1.846950 0.412257 1.940015 35 1 0 -0.149332 -2.116122 -1.698012 36 1 0 -1.796419 -2.689622 -1.361279 37 1 0 -0.407177 -3.491275 -0.606794 38 1 0 -1.060910 1.227181 -1.329436 39 1 0 -2.812359 0.062921 -2.526419 40 1 0 -5.990992 -1.455076 0.952578 41 1 0 -5.211089 -0.316775 -3.119852 42 1 0 -3.525264 2.297408 2.292360 43 1 0 3.084630 -1.357251 3.205628 44 1 0 -2.664860 4.518198 -1.126316 45 1 0 5.105372 -0.931885 2.287754 46 1 0 3.098845 -0.114918 -1.423420 47 1 0 7.238940 -0.227809 1.301917 48 1 0 5.253768 0.591603 -2.429389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437280 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617038 4.273531 6.296784 0.000000 5 N 5.082235 3.624910 6.201676 2.933678 0.000000 6 N 2.562475 5.333390 8.719364 3.128155 4.801173 7 N 5.938643 4.748928 6.550727 2.775181 1.351247 8 N 7.163075 4.986701 6.395917 4.786427 2.190048 9 N 9.353602 12.848896 15.794986 9.548439 11.073410 10 C 3.865685 2.899529 5.673729 1.405182 2.478682 11 C 2.834330 3.095547 6.367921 2.392393 3.840790 12 C 3.678679 2.966417 6.387164 2.407213 1.449454 13 C 5.018527 2.372564 4.138744 2.419782 2.918586 14 C 3.914537 4.095190 6.384351 2.817511 5.028015 15 C 1.750722 4.145908 7.837319 3.025212 4.304429 16 C 5.229351 1.352789 3.591526 3.737957 3.479947 17 C 6.259282 3.616595 3.612733 2.746465 3.664075 18 C 2.538467 6.256526 9.976975 4.400744 5.651986 19 C 6.534990 2.334336 2.344971 4.868160 4.520838 20 C 7.403647 4.111374 2.355404 4.135650 4.664773 21 C 5.965228 3.828391 6.106282 4.205248 1.342482 22 C 1.712682 6.006515 10.151277 5.143894 5.872015 23 C 7.496052 3.590946 1.340439 4.994201 5.001892 24 C 3.979872 7.634905 11.136473 5.195808 6.602791 25 C 7.080404 5.384753 6.622722 4.018833 2.089812 26 C 4.705027 8.721814 12.439277 6.561697 7.726378 27 C 4.975404 8.065358 11.080707 4.916701 6.685032 28 C 6.079798 9.997396 13.544350 7.483953 8.743512 29 C 6.293329 9.428168 12.302570 6.086253 7.834776 30 C 6.767831 10.320443 13.487711 7.284338 8.796795 31 C 8.192767 11.710766 14.747761 8.509175 10.032823 32 H 2.768925 2.337457 6.070990 3.304350 4.108797 33 H 3.281941 3.894370 7.443696 2.594453 2.073030 34 H 3.417242 2.309836 6.349840 3.355151 2.059583 35 H 4.381168 4.954094 6.941217 2.530435 5.193518 36 H 4.784075 3.906939 5.449333 3.102889 5.175858 37 H 3.818338 4.601065 7.067702 3.847414 5.940174 38 H 5.212772 4.606598 6.395265 0.977250 2.438295 39 H 6.468854 4.493978 4.498285 2.323332 3.857478 40 H 6.936274 2.570783 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755391 5.459475 42 H 5.871487 3.456301 6.131601 4.880716 2.132127 43 H 2.447495 6.816436 11.110282 6.188831 6.697119 44 H 8.014298 6.386467 7.119740 4.612985 3.131045 45 H 4.436512 8.693164 12.674534 7.056916 7.969535 46 H 4.904952 7.449187 10.160050 3.991680 6.035480 47 H 6.779533 10.853128 14.536376 8.521748 9.646753 48 H 7.116721 9.907952 12.424426 6.242456 8.143232 6 7 8 9 10 6 N 0.000000 7 N 5.080884 0.000000 8 N 6.952003 2.254707 0.000000 9 N 7.611990 10.676752 12.660489 0.000000 10 C 3.230496 2.975420 4.499764 10.382413 0.000000 11 C 2.496044 4.453128 5.942886 10.050174 1.562221 12 C 3.576088 2.428145 3.608965 10.422945 1.547223 13 C 4.672466 3.426078 4.412436 11.827494 1.535093 14 C 3.026180 5.382612 7.027506 10.100904 2.553142 15 C 1.298411 4.886946 6.492975 8.871848 2.558050 16 C 5.521871 4.314760 4.692217 12.926477 2.578009 17 C 5.501459 3.710448 4.733531 12.223982 2.548252 18 C 1.377274 5.983632 7.747550 6.865743 4.441286 19 C 6.852737 5.238435 5.244933 14.224467 3.868080 20 C 6.836805 4.739317 5.279500 13.578411 3.844315 21 C 6.047550 2.198886 1.323798 12.256781 3.604878 22 C 2.314830 6.472399 7.941191 7.775516 4.816923 23 C 7.397398 5.390799 5.497437 14.498376 4.333290 24 C 2.453698 6.695414 8.589934 5.395711 5.549984 25 C 6.389790 1.323809 1.353346 11.708144 4.126833 26 C 3.743714 7.869964 9.652271 4.833087 6.837300 27 C 2.829707 6.504001 8.578851 4.834629 5.611620 28 C 4.878238 8.727396 10.575665 3.510891 7.936251 29 C 4.214946 7.513333 9.601996 3.512209 6.903715 30 C 5.072153 8.572593 10.557382 2.592131 7.970535 31 C 6.467045 9.703279 11.692428 1.163215 9.287991 32 H 3.329221 4.968465 6.100973 10.939478 2.143844 33 H 2.953883 2.732269 4.161705 9.445719 2.160033 34 H 4.058615 3.303134 3.920168 11.106460 2.194103 35 H 2.796804 5.288853 7.173232 9.317581 2.830948 36 H 4.063814 5.509396 6.984555 11.065752 2.767573 37 H 3.259732 6.386859 7.986838 10.144153 3.502147 38 H 3.784296 1.920953 4.054826 9.713895 1.934193 39 H 5.275001 3.556069 4.966232 11.523845 2.708455 40 H 7.583885 6.074434 5.800371 15.062696 4.730982 41 H 7.579304 5.315203 5.866286 13.989915 4.713849 42 H 6.400651 3.228129 2.152204 12.865222 4.014450 43 H 3.358708 7.332374 8.683300 7.747241 5.836509 44 H 7.092493 2.103195 2.149898 11.865560 4.960893 45 H 4.107468 8.278728 9.903542 5.634071 7.128774 46 H 2.448440 5.767061 7.924987 5.654350 4.831153 47 H 5.844940 9.674031 11.445150 3.492673 8.914882 48 H 4.844087 7.654138 9.803330 3.495211 7.231001 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526389 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874773 2.487378 0.000000 16 C 3.159624 3.104287 1.395762 3.823904 4.489787 17 C 3.571328 3.640447 1.397044 3.631524 4.920516 18 C 3.675442 4.447955 5.911969 4.279522 2.220753 19 C 4.439678 4.407254 2.451788 4.843040 5.827831 20 C 4.745800 4.806717 2.442544 4.686084 6.173132 21 C 4.908204 2.534498 3.629879 6.126947 5.435962 22 C 3.914558 4.584136 6.196351 4.756259 2.439079 23 C 5.073098 5.090642 2.798316 5.182666 6.530475 24 C 4.940820 5.567711 7.048559 5.332430 3.584192 25 C 5.644076 3.478100 4.237801 6.573176 6.146399 26 C 6.171466 6.703869 8.343161 6.608378 4.731170 27 C 5.220694 5.820102 7.063401 5.376978 4.121373 28 C 7.362926 7.831460 9.447003 7.683544 5.978545 29 C 6.583100 7.086831 8.333302 6.649125 5.506993 30 C 7.545433 8.004226 9.448397 7.706640 6.308485 31 C 8.919914 9.325995 10.747589 9.012811 7.719117 32 H 1.094335 2.818096 2.631790 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146349 2.575291 34 H 2.766661 1.089895 2.829641 4.236563 3.126327 35 H 2.166094 4.185089 3.545834 1.090911 2.745136 36 H 2.172297 4.240452 2.699920 1.093000 3.442557 37 H 2.164513 4.703019 4.013851 1.093143 2.718948 38 H 3.222071 2.408774 2.736467 3.782918 3.749744 39 H 3.760716 3.872410 2.130288 3.644006 4.947967 40 H 5.149924 5.091998 3.427693 5.618951 6.467338 41 H 5.629702 5.714107 3.427708 5.393023 7.031342 42 H 5.100560 2.874673 3.937485 6.406010 5.621939 43 H 4.948866 5.462845 7.198158 5.796420 3.499115 44 H 6.491054 4.461079 5.036183 7.287878 6.982681 45 H 6.358782 6.879254 8.610650 6.916110 4.862335 46 H 4.567020 5.222593 6.218352 4.615622 3.712673 47 H 8.302756 8.733008 10.430697 8.659004 6.875659 48 H 7.045940 7.519600 8.582930 6.977740 6.137405 16 17 18 19 20 16 C 0.000000 17 C 2.371630 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003725 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771540 4.309852 6.820044 4.534111 4.997558 22 C 6.660714 7.300264 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919234 7.804679 1.470267 9.270595 9.173229 25 C 4.905289 4.346991 7.245180 5.578931 5.080782 26 C 9.131367 9.162637 2.511248 10.497065 10.527956 27 C 8.120294 7.586605 2.481812 9.422023 8.958009 28 C 10.327252 10.157327 3.780532 11.685496 11.535641 29 C 9.441309 8.755221 3.761825 10.726010 10.116286 30 C 10.472340 9.980832 4.273641 11.795663 11.354927 31 C 11.817816 11.198603 5.702536 13.126722 12.563005 32 H 2.737930 3.852543 4.308253 3.967816 4.819375 33 H 4.139407 4.492946 3.621667 5.471773 5.749705 34 H 2.893097 4.124680 4.785611 4.170447 5.119594 35 H 4.558656 3.845912 4.093757 5.577873 4.996515 36 H 3.360827 3.004088 5.346319 4.142326 3.846125 37 H 4.537184 4.632407 4.297348 5.498529 5.576797 38 H 4.024716 2.906760 4.932451 5.080701 4.227205 39 H 3.352034 1.084124 6.616884 3.867579 2.148955 40 H 2.153099 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702268 4.801584 7.094380 4.392809 5.368616 43 H 7.579189 8.339885 2.219944 8.920463 9.591682 44 H 5.792385 4.898228 7.949038 6.362530 5.538815 45 H 9.254325 9.553992 2.745190 10.622573 10.893561 46 H 7.358364 6.627569 2.668643 8.615021 7.987242 47 H 11.258218 11.187103 4.656341 12.625302 12.564226 48 H 9.781259 8.837828 4.629392 11.011222 10.165651 21 22 23 24 25 21 C 0.000000 22 C 6.876142 0.000000 23 C 5.073534 8.852810 0.000000 24 C 7.807982 2.539192 9.807576 0.000000 25 C 2.089958 7.664455 5.631886 7.932264 0.000000 26 C 8.857107 3.028822 11.109153 1.403415 9.055334 27 C 7.962139 3.776218 9.767644 1.402980 7.730230 28 C 9.890781 4.412160 12.213935 2.425587 9.875032 29 C 9.095059 4.958598 11.002256 2.426154 8.670654 30 C 10.003687 5.219996 12.171348 2.803582 9.704477 31 C 11.227607 6.625268 13.442000 4.232497 10.777951 32 H 4.949319 4.213001 4.839756 5.688346 6.038052 33 H 3.201252 3.825272 6.132861 4.645016 3.870572 34 H 2.647806 4.607901 5.110948 6.047202 4.137263 35 H 6.405302 4.866557 5.734302 4.896563 6.523019 36 H 6.152444 5.780682 4.321941 6.396367 6.579981 37 H 7.008544 4.632697 5.936068 5.357788 7.591880 38 H 3.678723 5.670404 5.129835 5.621453 3.142203 39 H 4.691803 7.284388 3.373665 7.428689 4.286344 40 H 5.045815 8.512330 2.162479 9.984703 6.327347 41 H 5.781860 9.438573 2.145062 9.846774 5.547305 42 H 1.081159 6.943686 5.168476 8.197910 3.149534 43 H 7.613175 1.080622 9.823963 2.948920 8.471225 44 H 3.135538 8.483219 6.223120 8.494792 1.081424 45 H 9.016730 2.732673 11.352788 2.165016 9.442361 46 H 7.353096 4.039884 8.862649 2.146716 7.013852 47 H 10.746687 5.072577 13.204210 3.408813 10.791584 48 H 9.416071 5.900272 11.155510 3.409577 8.763814 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789028 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809069 6.140971 8.076899 7.520181 8.393515 33 H 5.727354 4.951652 6.827970 6.189501 7.032386 34 H 7.076088 6.504422 8.294665 7.811281 8.625074 35 H 6.233188 4.686481 7.173800 5.873159 7.024620 36 H 7.689861 6.364744 8.749168 7.605127 8.717532 37 H 6.515909 5.551685 7.614004 6.803266 7.744582 38 H 6.946707 5.273828 7.800545 6.349282 7.545179 39 H 8.816290 7.031284 9.703139 8.107478 9.392802 40 H 11.152207 10.244740 12.389580 11.576144 12.589709 41 H 11.226826 9.501244 12.161822 10.581828 11.873460 42 H 9.178249 8.513731 10.292411 9.702617 10.536449 43 H 2.922024 4.322255 4.257990 5.323002 5.301388 44 H 9.616631 8.142175 10.324010 8.960300 10.027061 45 H 1.084986 3.404607 2.130703 3.874427 3.389123 46 H 3.393186 1.084165 3.873116 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793921 0.000000 33 H 8.349477 3.256753 0.000000 34 H 9.985974 2.608697 1.779507 0.000000 35 H 8.266610 3.059483 4.256093 4.744455 0.000000 36 H 9.996939 2.498634 4.714383 4.530204 1.776285 37 H 9.054094 2.475975 4.852737 4.878191 1.774342 38 H 8.711996 4.034416 2.594930 3.459951 3.484896 39 H 10.541853 4.311101 4.529483 4.582912 3.539238 40 H 13.947514 4.494089 6.149526 4.651349 6.448845 41 H 13.018719 5.798427 6.603176 6.119736 5.557037 42 H 11.806620 4.913064 3.585199 2.548466 6.840997 43 H 6.636057 5.145943 4.666836 5.390123 5.922845 44 H 11.002992 6.969288 4.764968 5.189423 7.118211 45 H 4.581694 6.841621 5.921553 7.089600 6.700796 46 H 4.598290 5.573146 4.474160 6.004290 3.825032 47 H 2.675034 8.954891 7.711502 9.130732 8.194624 48 H 2.675931 8.049144 6.686396 8.339308 6.087707 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985389 4.818029 0.000000 39 H 3.156925 4.701295 2.419884 0.000000 40 H 4.946966 6.144650 6.058695 4.950903 0.000000 41 H 4.514748 6.282554 4.776334 2.500047 4.299844 42 H 6.419381 7.185848 4.509527 5.359272 4.685719 43 H 6.815901 5.592973 6.665703 8.345522 9.351616 44 H 7.263750 8.337787 3.666703 4.672423 7.145974 45 H 8.002488 6.731797 7.467842 9.319677 11.188642 46 H 5.531416 4.935469 4.371913 6.015859 9.490338 47 H 9.736060 8.529743 8.827714 10.759614 13.291325 48 H 7.849359 7.213741 6.441197 8.084017 11.919363 41 42 43 44 45 41 H 0.000000 42 H 6.242435 0.000000 43 H 10.483952 7.607976 0.000000 44 H 5.816737 4.166479 9.292109 0.000000 45 H 11.664044 9.215001 2.259829 10.086416 0.000000 46 H 8.483727 7.969012 4.792878 7.400968 4.297256 47 H 13.212236 11.100712 4.707233 11.247496 2.453510 48 H 10.526876 10.113165 6.344810 8.934250 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740140 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3897666086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1631 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1347 327. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000002682 -0.000001963 2 9 0.000000333 -0.000001886 -0.000000350 3 9 -0.000000317 0.000001208 0.000000239 4 8 -0.000000077 0.000001185 0.000000366 5 7 -0.000000031 -0.000000715 0.000002472 6 7 -0.000000005 -0.000000347 -0.000000996 7 7 -0.000000038 0.000000427 0.000002972 8 7 0.000000205 -0.000000895 0.000004448 9 7 -0.000000505 0.000001865 -0.000000479 10 6 0.000000085 0.000000019 0.000000390 11 6 0.000000120 -0.000000246 -0.000001272 12 6 0.000000308 -0.000001132 0.000001013 13 6 -0.000000160 0.000000430 -0.000000128 14 6 -0.000000127 0.000000793 -0.000002432 15 6 0.000000407 -0.000000712 -0.000001375 16 6 0.000000117 -0.000000664 0.000000216 17 6 -0.000000377 0.000001707 0.000000410 18 6 0.000000149 -0.000001016 -0.000001498 19 6 -0.000000117 -0.000000352 -0.000000199 20 6 -0.000000543 0.000001911 0.000000586 21 6 0.000000093 -0.000001458 0.000003368 22 6 0.000000558 -0.000002290 -0.000001576 23 6 0.000000126 0.000001031 0.000000198 24 6 0.000000147 -0.000000405 -0.000001220 25 6 -0.000000244 0.000000097 0.000004625 26 6 0.000000366 -0.000001066 -0.000001541 27 6 -0.000000206 0.000000948 -0.000000927 28 6 -0.000000131 -0.000000627 -0.000001150 29 6 -0.000000285 0.000001448 -0.000000425 30 6 -0.000000066 0.000000855 -0.000000999 31 6 -0.000000020 0.000001421 -0.000000761 32 1 0.000000312 -0.000001148 -0.000001604 33 1 0.000000195 -0.000001201 0.000001225 34 1 0.000000249 -0.000002058 0.000000879 35 1 -0.000000265 0.000001715 -0.000001980 36 1 -0.000000184 0.000001323 -0.000002278 37 1 -0.000000046 0.000000587 -0.000003370 38 1 -0.000000319 0.000001416 0.000001522 39 1 -0.000000408 0.000002459 0.000000723 40 1 0.000000281 -0.000001167 -0.000000212 41 1 -0.000000568 0.000002985 0.000000759 42 1 0.000000246 -0.000002371 0.000003147 43 1 0.000000699 -0.000003148 -0.000001869 44 1 -0.000000344 0.000001018 0.000005187 45 1 0.000000460 -0.000002192 -0.000001747 46 1 -0.000000216 0.000001479 -0.000000599 47 1 0.000000304 -0.000001120 -0.000001437 48 1 -0.000000483 0.000002570 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005187 RMS 0.000001402 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 0.000000066 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 95 DE= 4.32D-11 DEPred=-1.41D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00166 0.00261 0.00340 0.00510 Eigenvalues --- 0.00570 0.00975 0.01275 0.01495 0.01522 Eigenvalues --- 0.01801 0.01931 0.01976 0.02056 0.02064 Eigenvalues --- 0.02125 0.02134 0.02160 0.02162 0.02178 Eigenvalues --- 0.02184 0.02191 0.02203 0.02225 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02295 0.02471 Eigenvalues --- 0.02506 0.02709 0.02904 0.03880 0.04154 Eigenvalues --- 0.04848 0.04977 0.05434 0.05601 0.05685 Eigenvalues --- 0.05740 0.05876 0.06127 0.06653 0.06965 Eigenvalues --- 0.07400 0.08203 0.08513 0.09307 0.12351 Eigenvalues --- 0.14499 0.14918 0.15630 0.15970 0.15999 Eigenvalues --- 0.16001 0.16004 0.16007 0.16008 0.16010 Eigenvalues --- 0.16037 0.16096 0.16130 0.16871 0.17425 Eigenvalues --- 0.17850 0.18793 0.20299 0.21864 0.22039 Eigenvalues --- 0.22674 0.22802 0.23363 0.23879 0.24113 Eigenvalues --- 0.24160 0.24648 0.24806 0.24927 0.25017 Eigenvalues --- 0.25155 0.25810 0.25863 0.26285 0.26895 Eigenvalues --- 0.27845 0.28331 0.29198 0.29588 0.31106 Eigenvalues --- 0.32367 0.32880 0.33475 0.34442 0.34486 Eigenvalues --- 0.34499 0.34554 0.34843 0.34982 0.35279 Eigenvalues --- 0.35398 0.35436 0.35458 0.35485 0.35537 Eigenvalues --- 0.35580 0.35659 0.35706 0.36017 0.36120 Eigenvalues --- 0.36224 0.40972 0.41824 0.42364 0.42535 Eigenvalues --- 0.42901 0.43910 0.44950 0.45628 0.46377 Eigenvalues --- 0.46649 0.46732 0.47311 0.47503 0.47589 Eigenvalues --- 0.47756 0.48913 0.49529 0.50394 0.52127 Eigenvalues --- 0.53079 0.54007 0.55894 0.56716 0.61211 Eigenvalues --- 0.64025 0.65993 1.26300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.29777884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32184 0.67816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59587 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 -0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 -0.00000 0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06695 0.00000 -0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 -0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 -0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 -0.00000 0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 0.00000 2.00263 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 -0.00000 0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A71 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 -0.00000 0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 -0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12084 D3 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D4 3.13370 -0.00000 0.00001 0.00000 0.00001 3.13371 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 -0.00000 -0.00000 -0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98498 -0.00000 -0.00000 0.00000 0.00000 -0.98497 D11 1.10104 0.00000 0.00000 0.00000 0.00000 1.10104 D12 -3.12288 -0.00000 -0.00000 0.00000 0.00000 -3.12288 D13 2.12110 -0.00000 -0.00000 0.00001 0.00001 2.12111 D14 -2.07607 0.00000 0.00000 0.00001 0.00001 -2.07606 D15 -0.01680 0.00000 0.00000 0.00001 0.00001 -0.01680 D16 -0.00444 -0.00000 -0.00000 0.00000 0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D18 -3.11348 -0.00000 -0.00000 -0.00000 -0.00000 -3.11348 D19 0.03504 -0.00000 -0.00000 -0.00000 -0.00000 0.03504 D20 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00705 D21 -3.11971 -0.00000 -0.00000 -0.00000 -0.00000 -3.11972 D22 0.00375 -0.00000 0.00000 0.00000 0.00000 0.00375 D23 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D24 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 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-0.00000 -3.07259 D43 1.12601 -0.00000 -0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 -0.00000 -0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 -0.00000 -0.00000 -0.96682 D46 -3.05141 -0.00000 -0.00000 -0.00000 -0.00000 -3.05141 D47 1.13180 -0.00000 -0.00000 -0.00000 -0.00000 1.13180 D48 -3.09521 -0.00000 -0.00000 0.00000 -0.00000 -3.09521 D49 0.05237 -0.00000 -0.00000 0.00000 -0.00000 0.05236 D50 1.12805 -0.00000 -0.00000 0.00000 -0.00000 1.12805 D51 -2.00755 -0.00000 -0.00000 0.00000 -0.00000 -2.00756 D52 -0.98448 0.00000 -0.00000 0.00000 -0.00000 -0.98448 D53 2.16310 0.00000 -0.00000 0.00000 -0.00000 2.16309 D54 1.12693 -0.00000 0.00000 0.00000 0.00000 1.12694 D55 -0.97573 -0.00000 0.00000 0.00000 0.00000 -0.97573 D56 -3.06462 -0.00000 0.00000 0.00000 0.00000 -3.06462 D57 -1.07110 0.00000 0.00000 0.00000 0.00000 -1.07110 D58 3.10942 0.00000 0.00000 0.00000 0.00000 3.10942 D59 1.02053 0.00000 0.00000 0.00000 0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 0.00000 0.00000 -3.11792 D61 1.06260 0.00000 0.00000 0.00000 0.00000 1.06260 D62 -1.02629 0.00000 0.00000 0.00000 0.00000 -1.02629 D63 1.93479 -0.00000 -0.00001 0.00001 -0.00000 1.93479 D64 -1.23768 -0.00000 -0.00001 0.00001 -0.00000 -1.23768 D65 -2.16755 -0.00000 -0.00001 0.00001 -0.00000 -2.16755 D66 0.94316 -0.00000 -0.00001 0.00001 -0.00000 0.94316 D67 -0.10330 -0.00000 -0.00001 0.00001 -0.00000 -0.10330 D68 3.00741 -0.00000 -0.00001 0.00001 -0.00000 3.00741 D69 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 0.00000 3.13566 D72 -0.00502 0.00000 0.00000 -0.00000 0.00000 -0.00502 D73 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12882 -0.00000 -0.00000 0.00000 -0.00000 -3.12882 D77 -3.13854 -0.00000 -0.00000 0.00000 -0.00000 -3.13854 D78 0.00311 -0.00000 -0.00000 0.00000 -0.00000 0.00311 D79 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D80 -3.13938 -0.00000 -0.00000 0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 -0.00000 0.00000 0.00000 3.13215 D84 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13622 -0.00000 -0.00001 -0.00000 -0.00001 -3.13622 D87 3.13908 0.00000 0.00000 -0.00000 0.00000 3.13908 D88 0.00156 0.00000 -0.00000 -0.00000 -0.00000 0.00155 D89 -3.05417 -0.00000 -0.00005 -0.00001 -0.00005 -3.05422 D90 0.08801 -0.00000 -0.00005 -0.00000 -0.00005 0.08795 D91 0.09140 -0.00000 -0.00005 -0.00000 -0.00006 0.09134 D92 -3.04961 -0.00000 -0.00005 -0.00000 -0.00006 -3.04967 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 -0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D102 0.01135 -0.00000 -0.00001 -0.00000 -0.00001 0.01135 D103 0.00403 0.00000 -0.00000 -0.00000 -0.00000 0.00403 D104 -3.13081 -0.00000 -0.00001 -0.00000 -0.00001 -3.13082 D105 3.13780 0.00000 0.00000 -0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D107 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D108 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00209 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13287 -0.00000 0.00000 0.00000 0.00000 3.13287 D112 -0.00552 -0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.932077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718983 2.571739 2 9 0 -3.568840 -1.114852 1.743991 3 9 0 -7.012125 -1.112368 -1.424058 4 8 0 -0.871096 0.270591 -1.266955 5 7 0 -2.118230 2.042419 0.710860 6 7 0 1.546813 -1.022803 0.238441 7 7 0 -1.809846 2.736448 -0.406768 8 7 0 -3.471531 3.764287 0.718425 9 7 0 8.643690 0.965915 -1.664642 10 6 0 -1.558201 -0.216477 -0.142148 11 6 0 -0.888707 -1.568583 0.262971 12 6 0 -1.428072 0.804230 1.013326 13 6 0 -3.036806 -0.461684 -0.473975 14 6 0 -0.805907 -2.525841 -0.929185 15 6 0 0.475534 -1.388880 0.874224 16 6 0 -3.968698 -0.894931 0.470497 17 6 0 -3.518011 -0.261972 -1.770234 18 6 0 2.648904 -0.973444 1.062967 19 6 0 -5.305008 -1.120557 0.183603 20 6 0 -4.850702 -0.475135 -2.109708 21 6 0 -3.110320 2.667043 1.364970 22 6 0 2.401548 -1.319466 2.369135 23 6 0 -5.723653 -0.901296 -1.120632 24 6 0 3.943665 -0.566211 0.497777 25 6 0 -2.651636 3.756992 -0.358266 26 6 0 5.123774 -0.594219 1.256812 27 6 0 4.009799 -0.135871 -0.835935 28 6 0 6.332514 -0.201153 0.706598 29 6 0 5.213762 0.258908 -1.397548 30 6 0 6.385027 0.229485 -0.627699 31 6 0 7.629997 0.635337 -1.199655 32 1 0 -1.532185 -2.011898 1.029116 33 1 0 -0.368544 1.026908 1.163399 34 1 0 -1.846956 0.412246 1.940017 35 1 0 -0.149329 -2.116109 -1.698023 36 1 0 -1.796417 -2.689610 -1.361295 37 1 0 -0.407176 -3.491269 -0.606813 38 1 0 -1.060913 1.227191 -1.329427 39 1 0 -2.812360 0.062941 -2.526417 40 1 0 -5.990990 -1.455088 0.952569 41 1 0 -5.211090 -0.316753 -3.119852 42 1 0 -3.525267 2.297398 2.292379 43 1 0 3.084629 -1.357258 3.205624 44 1 0 -2.664867 4.518206 -1.126286 45 1 0 5.105354 -0.931770 2.287790 46 1 0 3.098867 -0.115024 -1.423456 47 1 0 7.238924 -0.227708 1.301949 48 1 0 5.253793 0.591486 -2.429427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617035 4.273531 6.296784 0.000000 5 N 5.082230 3.624912 6.201673 2.933678 0.000000 6 N 2.562475 5.333391 8.719366 3.128157 4.801178 7 N 5.938638 4.748930 6.550723 2.775180 1.351247 8 N 7.163069 4.986707 6.395921 4.786429 2.190048 9 N 9.353603 12.848901 15.794989 9.548444 11.073428 10 C 3.865682 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678675 2.966417 6.387161 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918586 14 C 3.914539 4.095187 6.384351 2.817511 5.028015 15 C 1.750721 4.145907 7.837321 3.025211 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259280 3.616596 3.612733 2.746466 3.664073 18 C 2.538467 6.256526 9.976976 4.400745 5.651988 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664770 21 C 5.965222 3.828397 6.106284 4.205251 1.342482 22 C 1.712683 6.006513 10.151277 5.143892 5.872013 23 C 7.496051 3.590946 1.340439 4.994201 5.001889 24 C 3.979872 7.634906 11.136475 5.195810 6.602797 25 C 7.080399 5.384757 6.622721 4.018834 2.089812 26 C 4.705028 8.721808 12.439275 6.561688 7.726354 27 C 4.975405 8.065370 11.080715 4.916719 6.685078 28 C 6.079799 9.997392 13.544349 7.483946 8.743496 29 C 6.293330 9.428180 12.302577 6.086270 7.834820 30 C 6.767832 10.320447 13.487714 7.284343 8.796809 31 C 8.192768 11.710771 14.747765 8.509180 10.032840 32 H 2.768923 2.337456 6.070992 3.304351 4.108797 33 H 3.281934 3.894369 7.443695 2.594454 2.073030 34 H 3.417239 2.309835 6.349836 3.355151 2.059583 35 H 4.381169 4.954092 6.941219 2.530435 5.193519 36 H 4.784076 3.906935 5.449334 3.102887 5.175855 37 H 3.818343 4.601060 7.067701 3.847415 5.940174 38 H 5.212768 4.606599 6.395265 0.977250 2.438296 39 H 6.468852 4.493978 4.498285 2.323332 3.857475 40 H 6.936272 2.570783 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755392 5.459472 42 H 5.871483 3.456310 6.131605 4.880720 2.132128 43 H 2.447495 6.816435 11.110282 6.188830 6.697119 44 H 8.014293 6.386470 7.119739 4.612986 3.131045 45 H 4.436513 8.693151 12.674530 7.056899 7.969484 46 H 4.904953 7.449207 10.160062 3.991716 6.035559 47 H 6.779533 10.853118 14.536372 8.521736 9.646719 48 H 7.116722 9.907969 12.424436 6.242482 8.143300 6 7 8 9 10 6 N 0.000000 7 N 5.080888 0.000000 8 N 6.952006 2.254707 0.000000 9 N 7.611990 10.676772 12.660509 0.000000 10 C 3.230499 2.975419 4.499767 10.382419 0.000000 11 C 2.496044 4.453127 5.942888 10.050173 1.562221 12 C 3.576093 2.428145 3.608965 10.422958 1.547222 13 C 4.672468 3.426076 4.412441 11.827499 1.535093 14 C 3.026180 5.382611 7.027508 10.100898 2.553142 15 C 1.298411 4.886946 6.492975 8.871847 2.558050 16 C 5.521872 4.314760 4.692223 12.926481 2.578010 17 C 5.501462 3.710444 4.733534 12.223987 2.548253 18 C 1.377274 5.983634 7.747549 6.865744 4.441287 19 C 6.852738 5.238433 5.244938 14.224471 3.868080 20 C 6.836808 4.739312 5.279503 13.578415 3.844316 21 C 6.047555 2.198887 1.323798 12.256800 3.604881 22 C 2.314830 6.472396 7.941186 7.775518 4.816922 23 C 7.397400 5.390795 5.497441 14.498379 4.333290 24 C 2.453697 6.695421 8.589938 5.395712 5.549986 25 C 6.389795 1.323809 1.353345 11.708165 4.126835 26 C 3.743716 7.869938 9.652238 4.833087 6.837292 27 C 2.829705 6.504051 8.578902 4.834629 5.611636 28 C 4.878239 8.727378 10.575640 3.510892 7.936245 29 C 4.214944 7.513383 9.602048 3.512208 6.903731 30 C 5.072153 8.572609 10.557396 2.592131 7.970540 31 C 6.467045 9.703298 11.692446 1.163215 9.287997 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953889 2.732270 4.161703 9.445736 2.160033 34 H 4.058621 3.303134 3.920167 11.106475 2.194102 35 H 2.796803 5.288853 7.173235 9.317574 2.830948 36 H 4.063814 5.509393 6.984556 11.065745 2.767571 37 H 3.259732 6.386859 7.986840 10.144145 3.502147 38 H 3.784299 1.920952 4.054828 9.713906 1.934193 39 H 5.275004 3.556064 4.966233 11.523850 2.708455 40 H 7.583886 6.074433 5.800377 15.062700 4.730981 41 H 7.579307 5.315198 5.866287 13.989919 4.713850 42 H 6.400656 3.228130 2.152204 12.865239 4.014454 43 H 3.358708 7.332373 8.683295 7.747244 5.836508 44 H 7.092497 2.103195 2.149898 11.865583 4.960894 45 H 4.107472 8.278675 9.903475 5.634071 7.128759 46 H 2.448435 5.767150 7.925077 5.654349 4.831182 47 H 5.844942 9.673995 11.445102 3.492674 8.914872 48 H 4.844083 7.654216 9.803413 3.495211 7.231024 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823902 4.489787 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447957 5.911970 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843039 5.827832 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534498 3.629883 6.126949 5.435963 22 C 3.914558 4.584134 6.196351 4.756261 2.439079 23 C 5.073099 5.090640 2.798316 5.182666 6.530476 24 C 4.940821 5.567716 7.048561 5.332429 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171469 6.703852 8.343156 6.608393 4.731172 27 C 5.220692 5.820137 7.063414 5.376958 4.121371 28 C 7.362928 7.831448 9.446999 7.683555 5.978546 29 C 6.583098 7.086865 8.333314 6.649106 5.506992 30 C 7.545433 8.004237 9.448402 7.706637 6.308485 31 C 8.919914 9.326008 10.747594 9.012806 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107861 33 H 2.796054 1.093026 3.466486 4.146350 2.575291 34 H 2.766661 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782918 3.749744 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149924 5.091997 3.427693 5.618950 6.467338 41 H 5.629704 5.714105 3.427708 5.393026 7.031344 42 H 5.100564 2.874674 3.937491 6.406014 5.621941 43 H 4.948865 5.462845 7.198158 5.796422 3.499115 44 H 6.491054 4.461079 5.036185 7.287879 6.982681 45 H 6.358788 6.879216 8.610639 6.916140 4.862340 46 H 4.567014 5.222654 6.218374 4.615582 3.712670 47 H 8.302759 8.732984 10.430689 8.659022 6.875660 48 H 7.045936 7.519650 8.582948 6.977708 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823786 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771545 4.309854 6.820044 4.534115 4.997559 22 C 6.660713 7.300264 1.373678 8.012934 8.565516 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919236 7.804682 1.470268 9.270597 9.173231 25 C 4.905292 4.346991 7.245181 5.578933 5.080781 26 C 9.131362 9.162633 2.511249 10.497061 10.527954 27 C 8.120305 7.586616 2.481812 9.422033 8.958018 28 C 10.327248 10.157325 3.780532 11.685493 11.535639 29 C 9.441320 8.755232 3.761825 10.726019 10.116295 30 C 10.472344 9.980836 4.273641 11.795667 11.354931 31 C 11.817820 11.198608 5.702537 13.126726 12.563010 32 H 2.737931 3.852545 4.308252 3.967817 4.819378 33 H 4.139407 4.492945 3.621669 5.471771 5.749705 34 H 2.893094 4.124677 4.785615 4.170443 5.119591 35 H 4.558655 3.845915 4.093758 5.577873 4.996518 36 H 3.360824 3.004088 5.346320 4.142324 3.846125 37 H 4.537181 4.632408 4.297352 5.498526 5.576798 38 H 4.024717 2.906759 4.932452 5.080701 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702276 4.801588 7.094381 4.392816 5.368620 43 H 7.579188 8.339885 2.219944 8.920463 9.591683 44 H 5.792387 4.898227 7.949038 6.362532 5.538813 45 H 9.254314 9.553984 2.745191 10.622565 10.893556 46 H 7.358383 6.627589 2.668643 8.615037 7.987257 47 H 11.258210 11.187097 4.656342 12.625296 12.564222 48 H 9.781275 8.837844 4.629392 11.011235 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073537 8.852809 0.000000 24 C 7.807987 2.539193 9.807578 0.000000 25 C 2.089958 7.664451 5.631886 7.932269 0.000000 26 C 8.857077 3.028822 11.109150 1.403415 9.055303 27 C 7.962186 3.776220 9.767652 1.402980 7.730283 28 C 9.890759 4.412160 12.213933 2.425587 9.875009 29 C 9.095106 4.958600 11.002264 2.426154 8.670708 30 C 10.003701 5.219997 12.171351 2.803583 9.704493 31 C 11.227624 6.625270 13.442004 4.232497 10.777971 32 H 4.949322 4.213000 4.839758 5.688345 6.038053 33 H 3.201250 3.825269 6.132859 4.645023 3.870572 34 H 2.647805 4.607901 5.110944 6.047209 4.137262 35 H 6.405305 4.866558 5.734304 4.896562 6.523021 36 H 6.152445 5.780684 4.321941 6.396367 6.579980 37 H 7.008546 4.632702 5.936068 5.357789 7.591881 38 H 3.678725 5.670402 5.129834 5.621456 3.142204 39 H 4.691804 7.284388 3.373665 7.428692 4.286342 40 H 5.045820 8.512329 2.162479 9.984704 6.327349 41 H 5.781860 9.438574 2.145062 9.846777 5.547302 42 H 1.081159 6.943683 5.168481 8.197914 3.149533 43 H 7.613172 1.080622 9.823962 2.948921 8.471222 44 H 3.135538 8.483215 6.223120 8.494797 1.081424 45 H 9.016670 2.732671 11.352782 2.165017 9.442298 46 H 7.353177 4.039887 8.862663 2.146716 7.013945 47 H 10.746645 5.072576 13.204205 3.408813 10.791539 48 H 9.416144 5.900274 11.155522 3.409577 8.763900 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809071 6.140967 8.076900 7.520177 8.393514 33 H 5.727332 4.951695 6.827957 6.189541 7.032400 34 H 7.076074 6.504454 8.294656 7.811312 8.625087 35 H 6.233203 4.686458 7.173810 5.873137 7.024615 36 H 7.689875 6.364725 8.749178 7.605109 8.717528 37 H 6.515935 5.551654 7.614023 6.803237 7.744577 38 H 6.946691 5.273860 7.800534 6.349312 7.545188 39 H 8.816286 7.031295 9.703136 8.107489 9.392806 40 H 11.152203 10.244748 12.389577 11.576152 12.589712 41 H 11.226825 9.501253 12.161821 10.581837 11.873464 42 H 9.178221 8.513775 10.292391 9.702661 10.536462 43 H 2.922021 4.322259 4.257989 5.323006 5.301391 44 H 9.616599 8.142230 10.323986 8.960357 10.027078 45 H 1.084986 3.404607 2.130702 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349492 3.256752 0.000000 34 H 9.985988 2.608696 1.779507 0.000000 35 H 8.266604 3.059483 4.256096 4.744455 0.000000 36 H 9.996933 2.498634 4.714383 4.530201 1.776284 37 H 9.054087 2.475974 4.852739 4.878191 1.774342 38 H 8.712007 4.034417 2.594932 3.459952 3.484897 39 H 10.541858 4.311103 4.529482 4.582909 3.539241 40 H 13.947517 4.494089 6.149524 4.651345 6.448844 41 H 13.018724 5.798430 6.603175 6.119732 5.557041 42 H 11.806636 4.913068 3.585197 2.548467 6.841002 43 H 6.636060 5.145942 4.666834 5.390125 5.922845 44 H 11.003013 6.969289 4.764968 5.189423 7.118213 45 H 4.581694 6.841627 5.921507 7.089566 6.700825 46 H 4.598290 5.573140 4.474235 6.004343 3.824984 47 H 2.675034 8.954894 7.711474 9.130711 8.194643 48 H 2.675931 8.049138 6.686454 8.339353 6.087672 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985387 4.818030 0.000000 39 H 3.156926 4.701297 2.419882 0.000000 40 H 4.946964 6.144647 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419384 7.185852 4.509530 5.359275 4.685727 43 H 6.815902 5.592977 6.665703 8.345522 9.351615 44 H 7.263749 8.337788 3.666703 4.672420 7.145977 45 H 8.002515 6.731846 7.467812 9.319669 11.188634 46 H 5.531379 4.935410 4.371974 6.015879 9.490352 47 H 9.736077 8.529774 8.827693 10.759608 13.291318 48 H 7.849328 7.213694 6.441245 8.084033 11.919375 41 42 43 44 45 41 H 0.000000 42 H 6.242438 0.000000 43 H 10.483953 7.607973 0.000000 44 H 5.816734 4.166479 9.292106 0.000000 45 H 11.664041 9.214942 2.259821 10.086352 0.000000 46 H 8.483740 7.969088 4.792884 7.401065 4.297256 47 H 13.212233 11.100671 4.707231 11.247448 2.453509 48 H 10.526888 10.113233 6.344815 8.934343 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740140 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893582856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2463 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2428 776. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000512 -0.000002613 -0.000001712 2 9 0.000000349 -0.000001893 -0.000000358 3 9 -0.000000216 0.000001222 0.000000256 4 8 -0.000000211 0.000001237 0.000000513 5 7 0.000000178 -0.000000856 0.000002476 6 7 0.000000058 -0.000000230 -0.000001169 7 7 -0.000000157 0.000000381 0.000003183 8 7 0.000000064 -0.000000810 0.000004443 9 7 -0.000000312 0.000001914 -0.000000543 10 6 0.000000007 0.000000108 0.000000130 11 6 0.000000115 -0.000000343 -0.000001300 12 6 0.000000191 -0.000001109 0.000001151 13 6 -0.000000055 0.000000375 0.000000255 14 6 -0.000000115 0.000000899 -0.000002303 15 6 0.000000232 -0.000000837 -0.000001505 16 6 0.000000109 -0.000000601 -0.000000066 17 6 -0.000000381 0.000001672 0.000000387 18 6 0.000000288 -0.000001032 -0.000001388 19 6 0.000000014 -0.000000355 -0.000000111 20 6 -0.000000377 0.000001973 0.000000512 21 6 0.000000106 -0.000001435 0.000003359 22 6 0.000000459 -0.000002318 -0.000001745 23 6 -0.000000157 0.000000950 0.000000270 24 6 0.000000050 -0.000000417 -0.000001235 25 6 -0.000000216 0.000000253 0.000004449 26 6 0.000000229 -0.000001153 -0.000001476 27 6 -0.000000142 0.000000938 -0.000000760 28 6 0.000000145 -0.000000570 -0.000001283 29 6 -0.000000310 0.000001533 -0.000000598 30 6 -0.000000123 0.000000782 -0.000000851 31 6 -0.000000240 0.000001393 -0.000000685 32 1 0.000000241 -0.000001111 -0.000001656 33 1 0.000000197 -0.000001210 0.000001194 34 1 0.000000330 -0.000002035 0.000000875 35 1 -0.000000245 0.000001694 -0.000002031 36 1 -0.000000179 0.000001303 -0.000002292 37 1 -0.000000015 0.000000583 -0.000003364 38 1 -0.000000297 0.000001274 0.000001542 39 1 -0.000000456 0.000002459 0.000000674 40 1 0.000000237 -0.000001150 -0.000000259 41 1 -0.000000562 0.000002983 0.000000748 42 1 0.000000341 -0.000002447 0.000003101 43 1 0.000000636 -0.000003170 -0.000001848 44 1 -0.000000332 0.000001018 0.000005175 45 1 0.000000458 -0.000002190 -0.000001788 46 1 -0.000000242 0.000001502 -0.000000600 47 1 0.000000255 -0.000001137 -0.000001475 48 1 -0.000000463 0.000002577 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005175 RMS 0.000001399 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 0.000000018 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 96 DE= -1.23D-11 DEPred=-2.93D-11 R= 4.19D-01 Trust test= 4.19D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00057 0.00217 0.00273 0.00343 0.00480 Eigenvalues --- 0.00561 0.00973 0.01266 0.01495 0.01523 Eigenvalues --- 0.01802 0.01911 0.01976 0.02056 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02162 0.02178 Eigenvalues --- 0.02183 0.02191 0.02203 0.02223 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02470 Eigenvalues --- 0.02506 0.02709 0.02906 0.03868 0.04145 Eigenvalues --- 0.04818 0.04972 0.05436 0.05599 0.05686 Eigenvalues --- 0.05739 0.05873 0.06120 0.06663 0.06959 Eigenvalues --- 0.07400 0.08164 0.08512 0.09299 0.12197 Eigenvalues --- 0.14429 0.14700 0.15634 0.15966 0.15992 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16022 0.16097 0.16125 0.16868 0.17433 Eigenvalues --- 0.17817 0.18791 0.20307 0.21882 0.22100 Eigenvalues --- 0.22704 0.22750 0.23339 0.23790 0.24129 Eigenvalues --- 0.24171 0.24637 0.24812 0.24931 0.25010 Eigenvalues --- 0.25137 0.25804 0.25863 0.26279 0.26930 Eigenvalues --- 0.27840 0.28352 0.29219 0.29588 0.30964 Eigenvalues --- 0.32375 0.32863 0.33917 0.34442 0.34491 Eigenvalues --- 0.34504 0.34551 0.34841 0.34927 0.35239 Eigenvalues --- 0.35398 0.35437 0.35449 0.35483 0.35538 Eigenvalues --- 0.35581 0.35661 0.35704 0.36016 0.36088 Eigenvalues --- 0.36365 0.40996 0.41825 0.42299 0.42405 Eigenvalues --- 0.42896 0.43915 0.44952 0.45622 0.46376 Eigenvalues --- 0.46651 0.46762 0.47300 0.47497 0.47585 Eigenvalues --- 0.47713 0.48899 0.49491 0.50438 0.52103 Eigenvalues --- 0.53077 0.53991 0.55829 0.56707 0.61270 Eigenvalues --- 0.63988 0.66344 1.26090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.32343893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87209 0.12791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 0.00000 0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 -0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.216140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718958 2.571746 2 9 0 -3.568844 -1.114860 1.743986 3 9 0 -7.012117 -1.112379 -1.424075 4 8 0 -0.871094 0.270602 -1.266945 5 7 0 -2.118243 2.042420 0.710868 6 7 0 1.546817 -1.022799 0.238442 7 7 0 -1.809855 2.736455 -0.406755 8 7 0 -3.471553 3.764281 0.718429 9 7 0 8.643699 0.965884 -1.664657 10 6 0 -1.558201 -0.216472 -0.142142 11 6 0 -0.888704 -1.568576 0.262976 12 6 0 -1.428081 0.804233 1.013335 13 6 0 -3.036805 -0.461682 -0.473975 14 6 0 -0.805902 -2.525832 -0.929181 15 6 0 0.475537 -1.388869 0.874228 16 6 0 -3.968699 -0.894936 0.470492 17 6 0 -3.518006 -0.261968 -1.770235 18 6 0 2.648907 -0.973435 1.062968 19 6 0 -5.305007 -1.120567 0.183593 20 6 0 -4.850695 -0.475135 -2.109714 21 6 0 -3.110341 2.667036 1.364974 22 6 0 2.401550 -1.319444 2.369140 23 6 0 -5.723648 -0.901303 -1.120644 24 6 0 3.943669 -0.566210 0.497775 25 6 0 -2.651651 3.756994 -0.358256 26 6 0 5.123779 -0.594223 1.256808 27 6 0 4.009803 -0.135874 -0.835938 28 6 0 6.332521 -0.201165 0.706590 29 6 0 5.213767 0.258897 -1.397554 30 6 0 6.385034 0.229470 -0.627707 31 6 0 7.630005 0.635313 -1.199667 32 1 0 -1.532181 -2.011893 1.029120 33 1 0 -0.368555 1.026916 1.163413 34 1 0 -1.846968 0.412246 1.940023 35 1 0 -0.149327 -2.116098 -1.698019 36 1 0 -1.796412 -2.689605 -1.361289 37 1 0 -0.407167 -3.491259 -0.606811 38 1 0 -1.060914 1.227202 -1.329415 39 1 0 -2.812353 0.062950 -2.526415 40 1 0 -5.990990 -1.455103 0.952555 41 1 0 -5.211080 -0.316751 -3.119860 42 1 0 -3.525293 2.297386 2.292378 43 1 0 3.084631 -1.357229 3.205630 44 1 0 -2.664880 4.518211 -1.126273 45 1 0 5.105359 -0.931773 2.287786 46 1 0 3.098870 -0.115024 -1.423458 47 1 0 7.238931 -0.227724 1.301940 48 1 0 5.253798 0.591472 -2.429434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437280 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082220 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128157 4.801189 7 N 5.938626 4.748933 6.550725 2.775181 1.351247 8 N 7.163059 4.986707 6.395915 4.786428 2.190048 9 N 9.353603 12.848913 15.794988 9.548449 11.073457 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095182 6.384347 2.817513 5.028014 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229351 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256533 9.976977 4.400742 5.651997 19 C 6.534992 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664768 21 C 5.965214 3.828396 6.106278 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143885 5.872012 23 C 7.496053 3.590946 1.340439 4.994201 5.001888 24 C 3.979872 7.634914 11.136475 5.195810 6.602813 25 C 7.080387 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721818 12.439276 6.561688 7.726372 27 C 4.975405 8.065378 11.080713 4.916721 6.685097 28 C 6.079799 9.997403 13.544350 7.483948 8.743518 29 C 6.293330 9.428189 12.302575 6.086274 7.834844 30 C 6.767832 10.320457 13.487713 7.284346 8.796834 31 C 8.192769 11.710782 14.747764 8.509184 10.032868 32 H 2.768925 2.337456 6.070996 3.304351 4.108796 33 H 3.281921 3.894370 7.443695 2.594455 2.073030 34 H 3.417233 2.309836 6.349835 3.355151 2.059582 35 H 4.381174 4.954087 6.941210 2.530436 5.193519 36 H 4.784080 3.906927 5.449327 3.102892 5.175855 37 H 3.818352 4.601057 7.067699 3.847416 5.940174 38 H 5.212758 4.606600 6.395266 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936276 2.570782 2.609316 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871478 3.456306 6.131595 4.880718 2.132128 43 H 2.447495 6.816441 11.110285 6.188822 6.697115 44 H 8.014280 6.386473 7.119741 4.612986 3.131045 45 H 4.436513 8.693161 12.674532 7.056898 7.969500 46 H 4.904954 7.449214 10.160059 3.991719 6.035576 47 H 6.779533 10.853129 14.536373 8.521737 9.646742 48 H 7.116722 9.907978 12.424433 6.242486 8.143325 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952018 2.254707 0.000000 9 N 7.611990 10.676798 12.660547 0.000000 10 C 3.230502 2.975420 4.499765 10.382427 0.000000 11 C 2.496044 4.453128 5.942887 10.050173 1.562221 12 C 3.576104 2.428145 3.608965 10.422981 1.547222 13 C 4.672470 3.426078 4.412437 11.827504 1.535093 14 C 3.026175 5.382613 7.027506 10.100889 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521875 4.314762 4.692220 12.926488 2.578010 17 C 5.501462 3.710445 4.733528 12.223986 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852740 5.238436 5.244934 14.224475 3.868080 20 C 6.836807 4.739314 5.279495 13.578412 3.844316 21 C 6.047568 2.198887 1.323798 12.256836 3.604879 22 C 2.314830 6.472390 7.941186 7.775517 4.816920 23 C 7.397400 5.390798 5.497435 14.498379 4.333290 24 C 2.453697 6.695432 8.589957 5.395712 5.549990 25 C 6.389804 1.323809 1.353345 11.708198 4.126834 26 C 3.743716 7.869951 9.652261 4.833087 6.837296 27 C 2.829705 6.504067 8.578925 4.834629 5.611642 28 C 4.878238 8.727395 10.575669 3.510892 7.936251 29 C 4.214944 7.513404 9.602077 3.512208 6.903737 30 C 5.072153 8.572630 10.557428 2.592131 7.970547 31 C 6.467045 9.703322 11.692482 1.163215 9.288005 32 H 3.329220 4.968466 6.100973 10.939475 2.143845 33 H 2.953904 2.732269 4.161703 9.445762 2.160033 34 H 4.058634 3.303134 3.920167 11.106499 2.194102 35 H 2.796800 5.288855 7.173232 9.317565 2.830947 36 H 4.063811 5.509396 6.984552 11.065737 2.767572 37 H 3.259724 6.386860 7.986838 10.144128 3.502147 38 H 3.784302 1.920953 4.054826 9.713917 1.934193 39 H 5.275002 3.556064 4.966226 11.523847 2.708455 40 H 7.583889 6.074436 5.800374 15.062705 4.730981 41 H 7.579305 5.315199 5.866279 13.989913 4.713850 42 H 6.400670 3.228130 2.152204 12.865278 4.014451 43 H 3.358708 7.332364 8.683293 7.747244 5.836505 44 H 7.092505 2.103195 2.149898 11.865616 4.960894 45 H 4.107471 8.278685 9.903496 5.634071 7.128762 46 H 2.448436 5.767165 7.925096 5.654349 4.831188 47 H 5.844941 9.674013 11.445133 3.492675 8.914877 48 H 4.844084 7.654239 9.803444 3.495210 7.231031 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447966 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908205 2.534499 3.629879 6.126946 5.435965 22 C 3.914558 4.584134 6.196351 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567730 7.048564 5.332424 3.584191 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171468 6.703867 8.343160 6.608387 4.731172 27 C 5.220692 5.820154 7.063417 5.376952 4.121371 28 C 7.362927 7.831466 9.447003 7.683547 5.978545 29 C 6.583098 7.086884 8.333317 6.649098 5.506991 30 C 7.545432 8.004257 9.448406 7.706629 6.308485 31 C 8.919913 9.326030 10.747598 9.012798 7.719117 32 H 1.094335 2.818094 2.631795 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545829 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874675 3.937485 6.406010 5.621945 43 H 4.948866 5.462842 7.198158 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358787 6.879229 8.610642 6.916134 4.862339 46 H 4.567015 5.222670 6.218376 4.615577 3.712671 47 H 8.302758 8.733002 10.430693 8.659015 6.875660 48 H 7.045936 7.519670 8.582951 6.977701 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823785 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820056 4.534110 4.997552 22 C 6.660716 7.300262 1.373678 8.012938 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804681 1.470267 9.270601 9.173230 25 C 4.905292 4.346989 7.245188 5.578933 5.080779 26 C 9.131368 9.162633 2.511249 10.497066 10.527953 27 C 8.120310 7.586615 2.481812 9.422035 8.958015 28 C 10.327255 10.157325 3.780532 11.685499 11.535638 29 C 9.441325 8.755230 3.761825 10.726022 10.116293 30 C 10.472350 9.980836 4.273641 11.795671 11.354929 31 C 11.817826 11.198608 5.702537 13.126730 12.563007 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893093 4.124676 4.785627 4.170443 5.119590 35 H 4.558649 3.845909 4.093756 5.577866 4.996511 36 H 3.360817 3.004089 5.346318 4.142316 3.846124 37 H 4.537178 4.632408 4.297346 5.498523 5.576798 38 H 4.024717 2.906760 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702269 4.801580 7.094396 4.392807 5.368610 43 H 7.579192 8.339883 2.219944 8.920467 9.591682 44 H 5.792389 4.898226 7.949043 6.362534 5.538813 45 H 9.254320 9.553984 2.745191 10.622570 10.893555 46 H 7.358386 6.627587 2.668643 8.615038 7.987254 47 H 11.258217 11.187097 4.656342 12.625302 12.564222 48 H 9.781280 8.837842 4.629392 11.011237 10.165660 21 22 23 24 25 21 C 0.000000 22 C 6.876141 0.000000 23 C 5.073530 8.852811 0.000000 24 C 7.808007 2.539193 9.807578 0.000000 25 C 2.089958 7.664446 5.631885 7.932284 0.000000 26 C 8.857101 3.028822 11.109152 1.403415 9.055320 27 C 7.962209 3.776220 9.767651 1.402980 7.730302 28 C 9.890788 4.412160 12.213934 2.425587 9.875032 29 C 9.095134 4.958600 11.002263 2.426154 8.670733 30 C 10.003731 5.219997 12.171352 2.803583 9.704519 31 C 11.227658 6.625270 13.442004 4.232497 10.778001 32 H 4.949320 4.213000 4.839762 5.688344 6.038053 33 H 3.201251 3.825266 6.132859 4.645041 3.870572 34 H 2.647805 4.607905 5.110943 6.047226 4.137262 35 H 6.405302 4.866560 5.734296 4.896558 6.523020 36 H 6.152440 5.780685 4.321935 6.396363 6.579981 37 H 7.008544 4.632704 5.936065 5.357779 7.591881 38 H 3.678723 5.670394 5.129835 5.621459 3.142203 39 H 4.691797 7.284384 3.373665 7.428688 4.286338 40 H 5.045816 8.512334 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846774 5.547300 42 H 1.081159 6.943689 5.168471 8.197938 3.149533 43 H 7.613173 1.080622 9.823965 2.948921 8.471215 44 H 3.135537 8.483209 6.223120 8.494810 1.081424 45 H 9.016692 2.732672 11.352785 2.165017 9.442313 46 H 7.353197 4.039886 8.862661 2.146716 7.013962 47 H 10.746676 5.072576 13.204207 3.408813 10.791563 48 H 9.416173 5.900274 11.155520 3.409577 8.763927 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809070 6.140967 8.076899 7.520176 8.393513 33 H 5.727351 4.951717 6.827978 6.189566 7.032424 34 H 7.076092 6.504472 8.294677 7.811333 8.625108 35 H 6.233198 4.686452 7.173804 5.873130 7.024608 36 H 7.689870 6.364720 8.749171 7.605103 8.717522 37 H 6.515923 5.551642 7.614009 6.803223 7.744562 38 H 6.946695 5.273867 7.800540 6.349321 7.545197 39 H 8.816283 7.031292 9.703134 8.107486 9.392803 40 H 11.152209 10.244751 12.389583 11.576156 12.589717 41 H 11.226822 9.501248 12.161818 10.581831 11.873460 42 H 9.178249 8.513800 10.292423 9.702691 10.536496 43 H 2.922022 4.322258 4.257989 5.323005 5.301391 44 H 9.616614 8.142248 10.324007 8.960381 10.027103 45 H 1.084986 3.404607 2.130702 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349519 3.256749 0.000000 34 H 9.986012 2.608694 1.779508 0.000000 35 H 8.266596 3.059483 4.256100 4.744456 0.000000 36 H 9.996926 2.498634 4.714384 4.530199 1.776285 37 H 9.054071 2.475975 4.852740 4.878191 1.774342 38 H 8.712017 4.034417 2.594931 3.459951 3.484898 39 H 10.541855 4.311107 4.529482 4.582908 3.539237 40 H 13.947523 4.494091 6.149524 4.651344 6.448836 41 H 13.018719 5.798435 6.603175 6.119731 5.557034 42 H 11.806673 4.913064 3.585199 2.548467 6.840998 43 H 6.636059 5.145943 4.666828 5.390127 5.922849 44 H 11.003042 6.969289 4.764967 5.189422 7.118213 45 H 4.581694 6.841625 5.921521 7.089582 6.700821 46 H 4.598290 5.573140 4.474256 6.004360 3.824979 47 H 2.675034 8.954892 7.711495 9.130732 8.194636 48 H 2.675931 8.049138 6.686480 8.339374 6.087664 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156931 4.701298 2.419882 0.000000 40 H 4.946954 6.144643 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776334 2.500048 4.299844 42 H 6.419376 7.185849 4.509528 5.359267 4.685719 43 H 6.815904 5.592981 6.665693 8.345518 9.351621 44 H 7.263751 8.337789 3.666704 4.672418 7.145979 45 H 8.002510 6.731835 7.467814 9.319666 11.188641 46 H 5.531376 4.935400 4.371981 6.015875 9.490353 47 H 9.736070 8.529760 8.827699 10.759606 13.291326 48 H 7.849322 7.213680 6.441256 8.084030 11.919378 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607978 0.000000 44 H 5.816733 4.166479 9.292096 0.000000 45 H 11.664039 9.214969 2.259822 10.086364 0.000000 46 H 8.483735 7.969109 4.792883 7.401081 4.297256 47 H 13.212230 11.100706 4.707231 11.247471 2.453509 48 H 10.526882 10.113263 6.344814 8.934370 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890775777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1277 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2974. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2309 1787. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000002601 -0.000001785 2 9 0.000000374 -0.000001865 -0.000000379 3 9 -0.000000211 0.000001230 0.000000278 4 8 -0.000000250 0.000001239 0.000000526 5 7 0.000000072 -0.000000860 0.000002660 6 7 0.000000258 -0.000000151 -0.000001299 7 7 -0.000000146 0.000000270 0.000003179 8 7 0.000000060 -0.000000836 0.000004515 9 7 -0.000000331 0.000001900 -0.000000533 10 6 -0.000000056 0.000000058 0.000000167 11 6 0.000000012 -0.000000274 -0.000001377 12 6 0.000000111 -0.000001054 0.000001204 13 6 -0.000000077 0.000000346 0.000000230 14 6 -0.000000084 0.000000893 -0.000002307 15 6 0.000000075 -0.000000985 -0.000001295 16 6 0.000000042 -0.000000612 -0.000000186 17 6 -0.000000257 0.000001661 0.000000547 18 6 0.000000223 -0.000001007 -0.000001335 19 6 0.000000185 -0.000000338 0.000000001 20 6 -0.000000386 0.000001979 0.000000484 21 6 0.000000239 -0.000001488 0.000003323 22 6 0.000000501 -0.000002353 -0.000001757 23 6 -0.000000263 0.000000932 0.000000258 24 6 0.000000071 -0.000000416 -0.000001231 25 6 -0.000000270 0.000000374 0.000004396 26 6 0.000000146 -0.000001169 -0.000001464 27 6 -0.000000152 0.000000898 -0.000000704 28 6 0.000000180 -0.000000594 -0.000001109 29 6 -0.000000446 0.000001529 -0.000000727 30 6 -0.000000234 0.000000762 -0.000000813 31 6 0.000000014 0.000001488 -0.000000797 32 1 0.000000254 -0.000001084 -0.000001667 33 1 0.000000185 -0.000001204 0.000001184 34 1 0.000000381 -0.000002018 0.000000820 35 1 -0.000000250 0.000001690 -0.000002023 36 1 -0.000000174 0.000001305 -0.000002297 37 1 -0.000000009 0.000000568 -0.000003351 38 1 -0.000000264 0.000001286 0.000001507 39 1 -0.000000465 0.000002446 0.000000653 40 1 0.000000198 -0.000001141 -0.000000298 41 1 -0.000000574 0.000002986 0.000000708 42 1 0.000000395 -0.000002431 0.000003035 43 1 0.000000606 -0.000003182 -0.000001868 44 1 -0.000000319 0.000001032 0.000005125 45 1 0.000000462 -0.000002178 -0.000001801 46 1 -0.000000237 0.000001498 -0.000000602 47 1 0.000000276 -0.000001116 -0.000001487 48 1 -0.000000430 0.000002587 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005125 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000038 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 2.73D-12 DEPred=-1.22D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00235 0.00273 0.00337 0.00495 Eigenvalues --- 0.00563 0.00973 0.01266 0.01495 0.01522 Eigenvalues --- 0.01801 0.01934 0.01973 0.02057 0.02064 Eigenvalues --- 0.02125 0.02134 0.02161 0.02163 0.02178 Eigenvalues --- 0.02185 0.02191 0.02202 0.02224 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02294 0.02470 Eigenvalues --- 0.02506 0.02722 0.02907 0.03874 0.04239 Eigenvalues --- 0.04818 0.04990 0.05427 0.05595 0.05672 Eigenvalues --- 0.05709 0.05888 0.06132 0.06642 0.06982 Eigenvalues --- 0.07414 0.08198 0.08488 0.09311 0.12263 Eigenvalues --- 0.14170 0.14752 0.15611 0.15965 0.15993 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16022 0.16092 0.16126 0.16854 0.17319 Eigenvalues --- 0.17819 0.18805 0.20314 0.21727 0.22011 Eigenvalues --- 0.22632 0.22728 0.23319 0.23840 0.24052 Eigenvalues --- 0.24152 0.24646 0.24791 0.24935 0.25007 Eigenvalues --- 0.25154 0.25809 0.25848 0.26242 0.26914 Eigenvalues --- 0.27778 0.28315 0.29190 0.29578 0.31028 Eigenvalues --- 0.32331 0.32836 0.33180 0.34444 0.34476 Eigenvalues --- 0.34499 0.34557 0.34841 0.35017 0.35311 Eigenvalues --- 0.35397 0.35436 0.35444 0.35480 0.35540 Eigenvalues --- 0.35579 0.35607 0.35701 0.36008 0.36150 Eigenvalues --- 0.36168 0.40807 0.41764 0.42340 0.42417 Eigenvalues --- 0.42911 0.43916 0.44983 0.45611 0.46375 Eigenvalues --- 0.46429 0.46667 0.47324 0.47461 0.47581 Eigenvalues --- 0.47754 0.48902 0.49302 0.50282 0.52069 Eigenvalues --- 0.53083 0.53920 0.55854 0.56728 0.61160 Eigenvalues --- 0.64171 0.65923 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.78677082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.24713531D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.012148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748481 -1.719008 2.571724 2 9 0 -3.568833 -1.114856 1.743990 3 9 0 -7.012132 -1.112354 -1.424044 4 8 0 -0.871099 0.270592 -1.266962 5 7 0 -2.118223 2.042415 0.710864 6 7 0 1.546813 -1.022806 0.238434 7 7 0 -1.809845 2.736446 -0.406764 8 7 0 -3.471515 3.764289 0.718445 9 7 0 8.643691 0.965925 -1.664632 10 6 0 -1.558201 -0.216479 -0.142154 11 6 0 -0.888708 -1.568588 0.262957 12 6 0 -1.428066 0.804223 1.013323 13 6 0 -3.036808 -0.461682 -0.473976 14 6 0 -0.805909 -2.525839 -0.929204 15 6 0 0.475533 -1.388891 0.874212 16 6 0 -3.968697 -0.894930 0.470499 17 6 0 -3.518018 -0.261965 -1.770232 18 6 0 2.648901 -0.973451 1.062962 19 6 0 -5.305009 -1.120552 0.183610 20 6 0 -4.850711 -0.475124 -2.109701 21 6 0 -3.110303 2.667042 1.364985 22 6 0 2.401544 -1.319485 2.369127 23 6 0 -5.723659 -0.901286 -1.120623 24 6 0 3.943663 -0.566212 0.497777 25 6 0 -2.651630 3.756993 -0.358253 26 6 0 5.123760 -0.594160 1.256833 27 6 0 4.009809 -0.135927 -0.835951 28 6 0 6.332501 -0.201091 0.706621 29 6 0 5.213773 0.258854 -1.397562 30 6 0 6.385026 0.229490 -0.627693 31 6 0 7.629997 0.635345 -1.199646 32 1 0 -1.532187 -2.011907 1.029099 33 1 0 -0.368537 1.026899 1.163393 34 1 0 -1.846947 0.412237 1.940015 35 1 0 -0.149330 -2.116103 -1.698040 36 1 0 -1.796419 -2.689604 -1.361316 37 1 0 -0.407179 -3.491270 -0.606839 38 1 0 -1.060916 1.227192 -1.329430 39 1 0 -2.812369 0.062949 -2.526417 40 1 0 -5.990988 -1.455084 0.952577 41 1 0 -5.211103 -0.316738 -3.119843 42 1 0 -3.525244 2.297397 2.292396 43 1 0 3.084624 -1.357289 3.205616 44 1 0 -2.664864 4.518209 -1.126271 45 1 0 5.105331 -0.931661 2.287827 46 1 0 3.098886 -0.115125 -1.423489 47 1 0 7.238901 -0.227599 1.301989 48 1 0 5.253813 0.591388 -2.429455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437268 0.000000 3 F 8.749932 4.678969 0.000000 4 O 4.617040 4.273531 6.296785 0.000000 5 N 5.082233 3.624911 6.201673 2.933678 0.000000 6 N 2.562474 5.333386 8.719368 3.128161 4.801172 7 N 5.938644 4.748927 6.550718 2.775179 1.351247 8 N 7.163069 4.986710 6.395927 4.786431 2.190048 9 N 9.353605 12.848895 15.794996 9.548448 11.073418 10 C 3.865683 2.899528 5.673729 1.405183 2.478683 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678677 2.966416 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918586 14 C 3.914537 4.095191 6.384357 2.817509 5.028015 15 C 1.750721 4.145902 7.837320 3.025215 4.304429 16 C 5.229342 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746467 3.664073 18 C 2.538467 6.256518 9.976976 4.400749 5.651981 19 C 6.534981 2.334336 2.344971 4.868161 4.520836 20 C 7.403644 4.111375 2.355404 4.135652 4.664770 21 C 5.965221 3.828400 6.106290 4.205253 1.342482 22 C 1.712683 6.006502 10.151273 5.143897 5.872009 23 C 7.496045 3.590946 1.340439 4.994202 5.001889 24 C 3.979873 7.634898 11.136477 5.195814 6.602787 25 C 7.080403 5.384756 6.622720 4.018835 2.089812 26 C 4.705028 8.721790 12.439272 6.561682 7.726313 27 C 4.975406 8.065372 11.080725 4.916736 6.685102 28 C 6.079800 9.997375 13.544348 7.483940 8.743458 29 C 6.293331 9.428181 12.302588 6.086284 7.834839 30 C 6.767833 10.320439 13.487719 7.284347 8.796799 31 C 8.192770 11.710764 14.747771 8.509184 10.032830 32 H 2.768922 2.337455 6.070989 3.304350 4.108799 33 H 3.281940 3.894368 7.443694 2.594454 2.073030 34 H 3.417237 2.309833 6.349835 3.355151 2.059583 35 H 4.381168 4.954096 6.941227 2.530433 5.193518 36 H 4.784075 3.906943 5.449341 3.102882 5.175856 37 H 3.818340 4.601064 7.067706 3.847413 5.940174 38 H 5.212775 4.606599 6.395264 0.977250 2.438296 39 H 6.468854 4.493978 4.498285 2.323333 3.857475 40 H 6.936262 2.570783 2.609315 5.841025 5.223910 41 H 8.359243 5.195278 2.598547 4.755393 5.459472 42 H 5.871478 3.456316 6.131616 4.880723 2.132128 43 H 2.447494 6.816423 11.110276 6.188836 6.697118 44 H 8.014298 6.386469 7.119736 4.612986 3.131045 45 H 4.436514 8.693126 12.674524 7.056887 7.969421 46 H 4.904954 7.449219 10.160077 3.991749 6.035616 47 H 6.779534 10.853096 14.536367 8.521725 9.646665 48 H 7.116723 9.907976 12.424452 6.242503 8.143340 6 7 8 9 10 6 N 0.000000 7 N 5.080887 0.000000 8 N 6.952000 2.254707 0.000000 9 N 7.611990 10.676768 12.660493 0.000000 10 C 3.230498 2.975418 4.499769 10.382418 0.000000 11 C 2.496045 4.453127 5.942890 10.050173 1.562221 12 C 3.576086 2.428145 3.608965 10.422949 1.547222 13 C 4.672469 3.426073 4.412445 11.827501 1.535093 14 C 3.026183 5.382608 7.027511 10.100901 2.553142 15 C 1.298411 4.886947 6.492974 8.871848 2.558050 16 C 5.521870 4.314756 4.692227 12.926480 2.578009 17 C 5.501466 3.710440 4.733540 12.223994 2.548253 18 C 1.377274 5.983632 7.747540 6.865745 4.441286 19 C 6.852738 5.238429 5.244943 14.224472 3.868080 20 C 6.836812 4.739308 5.279509 13.578424 3.844316 21 C 6.047547 2.198887 1.323798 12.256783 3.604884 22 C 2.314830 6.472398 7.941179 7.775520 4.816921 23 C 7.397402 5.390791 5.497447 14.498385 4.333290 24 C 2.453697 6.695417 8.589925 5.395713 5.549985 25 C 6.389791 1.323809 1.353345 11.708157 4.126835 26 C 3.743718 7.869902 9.652185 4.833088 6.837280 27 C 2.829702 6.504084 8.578931 4.834630 5.611647 28 C 4.878240 8.727345 10.575590 3.510893 7.936235 29 C 4.214942 7.513411 9.602072 3.512209 6.903739 30 C 5.072153 8.572605 10.557381 2.592131 7.970539 31 C 6.467045 9.703294 11.692431 1.163215 9.287996 32 H 3.329220 4.968465 6.100979 10.939477 2.143845 33 H 2.953880 2.732272 4.161701 9.445723 2.160033 34 H 4.058612 3.303134 3.920167 11.106463 2.194102 35 H 2.796807 5.288850 7.173237 9.317576 2.830948 36 H 4.063817 5.509389 6.984561 11.065748 2.767571 37 H 3.259736 6.386857 7.986843 10.144149 3.502147 38 H 3.784302 1.920951 4.054829 9.713908 1.934193 39 H 5.275010 3.556061 4.966239 11.523860 2.708455 40 H 7.583884 6.074429 5.800381 15.062699 4.730981 41 H 7.579313 5.315194 5.866294 13.989931 4.713850 42 H 6.400646 3.228130 2.152204 12.865219 4.014458 43 H 3.358707 7.332379 8.683291 7.747249 5.836509 44 H 7.092496 2.103195 2.149898 11.865579 4.960894 45 H 4.107478 8.278616 9.903393 5.634071 7.128741 46 H 2.448429 5.767220 7.925144 5.654350 4.831206 47 H 5.844944 9.673944 11.445029 3.492674 8.914856 48 H 4.844080 7.654268 9.803465 3.495211 7.231039 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073254 0.000000 15 C 1.505682 2.907368 3.874773 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823907 4.489784 17 C 3.571330 3.640445 1.397044 3.631528 4.920518 18 C 3.675443 4.447949 5.911969 4.279527 2.220753 19 C 4.439678 4.407252 2.451788 4.843045 5.827830 20 C 4.745802 4.806715 2.442544 4.686089 6.173134 21 C 4.908209 2.534498 3.629889 6.126953 5.435960 22 C 3.914558 4.584130 6.196348 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182671 6.530475 24 C 4.940821 5.567706 7.048561 5.332433 3.584192 25 C 5.644077 3.478100 4.237803 6.573176 6.146400 26 C 6.171473 6.703819 8.343148 6.608412 4.731174 27 C 5.220689 5.820153 7.063424 5.376943 4.121369 28 C 7.362931 7.831418 9.446992 7.683571 5.978547 29 C 6.583095 7.086876 8.333323 6.649093 5.506990 30 C 7.545433 8.004227 9.448403 7.706639 6.308485 31 C 8.919914 9.325999 10.747595 9.012809 7.719118 32 H 1.094335 2.818098 2.631790 2.150943 2.107861 33 H 2.796054 1.093026 3.466485 4.146348 2.575290 34 H 2.766661 1.089895 2.829638 4.236563 3.126325 35 H 2.166094 4.185088 3.545838 1.090911 2.745136 36 H 2.172297 4.240451 2.699921 1.093000 3.442558 37 H 2.164513 4.703019 4.013851 1.093143 2.718950 38 H 3.222071 2.408775 2.736466 3.782916 3.749747 39 H 3.760717 3.872409 2.130288 3.644008 4.947971 40 H 5.149924 5.091996 3.427693 5.618956 6.467335 41 H 5.629704 5.714105 3.427708 5.393029 7.031346 42 H 5.100567 2.874674 3.937499 6.406020 5.621937 43 H 4.948865 5.462843 7.198156 5.796421 3.499114 44 H 6.491054 4.461079 5.036184 7.287878 6.982682 45 H 6.358796 6.879166 8.610625 6.916173 4.862345 46 H 4.567008 5.222695 6.218394 4.615548 3.712666 47 H 8.302763 8.732943 10.430678 8.659047 6.875662 48 H 7.045931 7.519676 8.582963 6.977685 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644531 6.823789 0.000000 19 C 1.385258 2.783524 8.003723 0.000000 20 C 2.758916 1.391670 8.158328 2.425333 0.000000 21 C 3.771550 4.309861 6.820032 4.534121 4.997566 22 C 6.660706 7.300264 1.373678 8.012928 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919233 7.804686 1.470268 9.270595 9.173236 25 C 4.905291 4.346991 7.245177 5.578932 5.080781 26 C 9.131350 9.162631 2.511249 10.497052 10.527953 27 C 8.120312 7.586630 2.481812 9.422039 8.958031 28 C 10.327238 10.157324 3.780532 11.685486 11.535640 29 C 9.441325 8.755245 3.761825 10.726026 10.116309 30 C 10.472341 9.980842 4.273642 11.795666 11.354938 31 C 11.817818 11.198615 5.702538 13.126726 12.563018 32 H 2.737929 3.852542 4.308252 3.967814 4.819375 33 H 4.139406 4.492945 3.621660 5.471771 5.749704 34 H 2.893093 4.124677 4.785604 4.170442 5.119590 35 H 4.558661 3.845920 4.093762 5.577880 4.996525 36 H 3.360832 3.004089 5.346323 4.142333 3.846129 37 H 4.537184 4.632409 4.297357 5.498531 5.576801 38 H 4.024716 2.906759 4.932456 5.080701 4.227204 39 H 3.352034 1.084124 6.616891 3.867580 2.148956 40 H 2.153098 3.866886 8.654007 1.083416 3.411466 41 H 3.842972 2.165869 8.927867 3.401138 1.084138 42 H 3.702285 4.801597 7.094366 4.392826 5.368631 43 H 7.579181 8.339886 2.219944 8.920454 9.591682 44 H 5.792386 4.898226 7.949036 6.362530 5.538812 45 H 9.254297 9.553978 2.745193 10.622551 10.893551 46 H 7.358398 6.627611 2.668642 8.615051 7.987277 47 H 11.258195 11.187092 4.656342 12.625284 12.564219 48 H 9.781287 8.837862 4.629392 11.011247 10.165682 21 22 23 24 25 21 C 0.000000 22 C 6.876129 0.000000 23 C 5.073543 8.852805 0.000000 24 C 7.807972 2.539193 9.807579 0.000000 25 C 2.089958 7.664450 5.631885 7.932262 0.000000 26 C 8.857027 3.028821 11.109146 1.403415 9.055259 27 C 7.962208 3.776222 9.767662 1.402980 7.730317 28 C 9.890712 4.412160 12.213930 2.425587 9.874968 29 C 9.095124 4.958602 11.002274 2.426154 8.670738 30 C 10.003684 5.219999 12.171355 2.803583 9.704485 31 C 11.227608 6.625272 13.442009 4.232498 10.777963 32 H 4.949326 4.212999 4.839754 5.688345 6.038054 33 H 3.201248 3.825266 6.132859 4.645010 3.870573 34 H 2.647805 4.607892 5.110943 6.047196 4.137262 35 H 6.405307 4.866560 5.734312 4.896567 6.523020 36 H 6.152452 5.780685 4.321947 6.396371 6.579979 37 H 7.008550 4.632704 5.936072 5.357795 7.591881 38 H 3.678726 5.670407 5.129834 5.621459 3.142204 39 H 4.691810 7.284392 3.373665 7.428699 4.286343 40 H 5.045825 8.512320 2.162479 9.984700 6.327348 41 H 5.781867 9.438575 2.145062 9.846785 5.547303 42 H 1.081159 6.943669 5.168491 8.197895 3.149534 43 H 7.613165 1.080621 9.823957 2.948922 8.471225 44 H 3.135538 8.483217 6.223117 8.494793 1.081424 45 H 9.016593 2.732670 11.352774 2.165018 9.442227 46 H 7.353235 4.039889 8.862679 2.146716 7.014019 47 H 10.746577 5.072575 13.204198 3.408813 10.791477 48 H 9.416185 5.900277 11.155537 3.409578 8.763958 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809075 6.140964 8.076903 7.520174 8.393514 33 H 5.727293 4.951713 6.827921 6.189553 7.032387 34 H 7.076039 6.504465 8.294625 7.811319 8.625074 35 H 6.233223 4.686442 7.173827 5.873124 7.024618 36 H 7.689893 6.364712 8.749194 7.605097 8.717531 37 H 6.515966 5.551631 7.614049 6.803218 7.744582 38 H 6.946675 5.273886 7.800520 6.349334 7.545191 39 H 8.816287 7.031312 9.703139 8.107506 9.392815 40 H 11.152192 10.244753 12.389567 11.576157 12.589709 41 H 11.226827 9.501268 12.161826 10.581852 11.873474 42 H 9.178167 8.513792 10.292340 9.702673 10.536442 43 H 2.922019 4.322263 4.257989 5.323011 5.301395 44 H 9.616557 8.142269 10.323946 8.960392 10.027073 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349480 3.256755 0.000000 34 H 9.985976 2.608699 1.779508 0.000000 35 H 8.266607 3.059483 4.256091 4.744454 0.000000 36 H 9.996936 2.498634 4.714381 4.530204 1.776284 37 H 9.054091 2.475974 4.852737 4.878192 1.774342 38 H 8.712009 4.034417 2.594932 3.459952 3.484894 39 H 10.541868 4.311101 4.529483 4.582909 3.539245 40 H 13.947516 4.494087 6.149523 4.651343 6.448851 41 H 13.018736 5.798426 6.603175 6.119731 5.557048 42 H 11.806616 4.913074 3.585193 2.548467 6.841006 43 H 6.636064 5.145940 4.666835 5.390117 5.922846 44 H 11.003008 6.969289 4.764969 5.189423 7.118211 45 H 4.581694 6.841635 5.921448 7.089514 6.700858 46 H 4.598290 5.573133 4.474282 6.004376 3.824945 47 H 2.675034 8.954898 7.711425 9.130668 8.194668 48 H 2.675932 8.049132 6.686482 8.339374 6.087646 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985383 4.818028 0.000000 39 H 3.156923 4.701297 2.419882 0.000000 40 H 4.946974 6.144652 6.058694 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419394 7.185858 4.509532 5.359283 4.685736 43 H 6.815901 5.592976 6.665710 8.345527 9.351603 44 H 7.263746 8.337788 3.666703 4.672420 7.145974 45 H 8.002547 6.731898 7.467784 9.319666 11.188618 46 H 5.531349 4.935359 4.372027 6.015905 9.490363 47 H 9.736101 8.529813 8.827669 10.759607 13.291304 48 H 7.849306 7.213658 6.441281 8.084055 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242448 0.000000 43 H 10.483953 7.607960 0.000000 44 H 5.816732 4.166479 9.292112 0.000000 45 H 11.664041 9.214861 2.259813 10.086282 0.000000 46 H 8.483761 7.969138 4.792889 7.401145 4.297256 47 H 13.212235 11.100600 4.707229 11.247386 2.453507 48 H 10.526908 10.113268 6.344821 8.934408 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740140 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893608425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2614. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1328 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2614. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000002520 -0.000001736 2 9 0.000000319 -0.000001922 -0.000000362 3 9 -0.000000203 0.000001210 0.000000266 4 8 -0.000000213 0.000001160 0.000000473 5 7 0.000000210 -0.000000778 0.000002393 6 7 -0.000000194 -0.000000239 -0.000001228 7 7 -0.000000164 0.000000378 0.000003148 8 7 -0.000000146 -0.000000804 0.000004546 9 7 -0.000000307 0.000001915 -0.000000552 10 6 0.000000029 0.000000156 0.000000213 11 6 0.000000207 -0.000000450 -0.000001217 12 6 0.000000221 -0.000001121 0.000001215 13 6 -0.000000022 0.000000421 0.000000058 14 6 -0.000000099 0.000000881 -0.000002343 15 6 0.000000403 -0.000000817 -0.000001542 16 6 0.000000127 -0.000000593 0.000000078 17 6 -0.000000448 0.000001650 0.000000341 18 6 0.000000117 -0.000001051 -0.000001495 19 6 -0.000000015 -0.000000389 -0.000000059 20 6 -0.000000315 0.000001982 0.000000571 21 6 0.000000063 -0.000001459 0.000003396 22 6 0.000000471 -0.000002400 -0.000001540 23 6 -0.000000150 0.000000999 0.000000111 24 6 0.000000213 -0.000000373 -0.000001152 25 6 -0.000000004 0.000000130 0.000004469 26 6 0.000000405 -0.000001153 -0.000001386 27 6 -0.000000154 0.000001001 -0.000000969 28 6 0.000000137 -0.000000544 -0.000001378 29 6 -0.000000108 0.000001564 -0.000000565 30 6 -0.000000010 0.000000830 -0.000000915 31 6 -0.000000564 0.000001273 -0.000000528 32 1 0.000000236 -0.000001074 -0.000001671 33 1 0.000000179 -0.000001227 0.000001191 34 1 0.000000346 -0.000002013 0.000000837 35 1 -0.000000253 0.000001683 -0.000002032 36 1 -0.000000159 0.000001317 -0.000002276 37 1 -0.000000040 0.000000617 -0.000003358 38 1 -0.000000328 0.000001306 0.000001560 39 1 -0.000000468 0.000002456 0.000000711 40 1 0.000000221 -0.000001163 -0.000000235 41 1 -0.000000566 0.000002979 0.000000757 42 1 0.000000357 -0.000002416 0.000003058 43 1 0.000000672 -0.000003188 -0.000001825 44 1 -0.000000339 0.000001054 0.000005152 45 1 0.000000437 -0.000002188 -0.000001837 46 1 -0.000000268 0.000001508 -0.000000598 47 1 0.000000219 -0.000001156 -0.000001479 48 1 -0.000000503 0.000002568 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000052 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -2.14D-11 DEPred=-1.01D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00190 0.00270 0.00339 0.00505 Eigenvalues --- 0.00581 0.00973 0.01277 0.01494 0.01524 Eigenvalues --- 0.01804 0.01936 0.01973 0.02058 0.02064 Eigenvalues --- 0.02125 0.02133 0.02159 0.02162 0.02178 Eigenvalues --- 0.02188 0.02191 0.02203 0.02226 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02467 Eigenvalues --- 0.02506 0.02727 0.02913 0.03877 0.04434 Eigenvalues --- 0.04842 0.04976 0.05439 0.05600 0.05683 Eigenvalues --- 0.05737 0.05901 0.06130 0.06648 0.06977 Eigenvalues --- 0.07486 0.08205 0.08517 0.09314 0.12326 Eigenvalues --- 0.14400 0.14765 0.15628 0.15970 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16023 0.16095 0.16128 0.16919 0.17414 Eigenvalues --- 0.17821 0.18811 0.20390 0.21809 0.22022 Eigenvalues --- 0.22661 0.22767 0.23367 0.23824 0.24124 Eigenvalues --- 0.24179 0.24669 0.24800 0.24925 0.25013 Eigenvalues --- 0.25148 0.25812 0.25848 0.26195 0.26938 Eigenvalues --- 0.27828 0.28383 0.29277 0.29599 0.31070 Eigenvalues --- 0.32315 0.32914 0.33670 0.34442 0.34483 Eigenvalues --- 0.34502 0.34562 0.34842 0.35039 0.35316 Eigenvalues --- 0.35398 0.35437 0.35459 0.35480 0.35532 Eigenvalues --- 0.35581 0.35675 0.35729 0.36025 0.36179 Eigenvalues --- 0.36288 0.41145 0.41982 0.42300 0.42500 Eigenvalues --- 0.42922 0.43657 0.45057 0.45662 0.46372 Eigenvalues --- 0.46481 0.46699 0.47338 0.47522 0.47591 Eigenvalues --- 0.47765 0.48883 0.49418 0.50349 0.52099 Eigenvalues --- 0.53073 0.54032 0.55857 0.56685 0.61201 Eigenvalues --- 0.64091 0.66189 1.26282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.10717727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44443 0.55557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 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0.00000 0.00000 0.00311 D79 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D80 -3.13938 -0.00000 -0.00000 0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 -0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 -0.00000 0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13622 D87 3.13908 0.00000 -0.00000 -0.00000 -0.00000 3.13908 D88 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D89 -3.05427 0.00000 0.00004 0.00000 0.00004 -3.05424 D90 0.08790 0.00000 0.00004 0.00000 0.00004 0.08794 D91 0.09128 0.00000 0.00004 0.00000 0.00004 0.09132 D92 -3.04973 0.00000 0.00004 0.00000 0.00004 -3.04969 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D95 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.147822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718987 2.571736 2 9 0 -3.568839 -1.114855 1.743990 3 9 0 -7.012125 -1.112365 -1.424057 4 8 0 -0.871096 0.270593 -1.266955 5 7 0 -2.118230 2.042417 0.710864 6 7 0 1.546814 -1.022803 0.238439 7 7 0 -1.809847 2.736449 -0.406763 8 7 0 -3.471531 3.764285 0.718432 9 7 0 8.643692 0.965913 -1.664642 10 6 0 -1.558201 -0.216477 -0.142149 11 6 0 -0.888707 -1.568584 0.262968 12 6 0 -1.428071 0.804228 1.013328 13 6 0 -3.036807 -0.461683 -0.473975 14 6 0 -0.805907 -2.525839 -0.929190 15 6 0 0.475534 -1.388882 0.874221 16 6 0 -3.968698 -0.894931 0.470497 17 6 0 -3.518012 -0.261968 -1.770234 18 6 0 2.648903 -0.973445 1.062966 19 6 0 -5.305008 -1.120557 0.183603 20 6 0 -4.850703 -0.475131 -2.109707 21 6 0 -3.110319 2.667040 1.364976 22 6 0 2.401547 -1.319469 2.369133 23 6 0 -5.723654 -0.901293 -1.120632 24 6 0 3.943665 -0.566211 0.497776 25 6 0 -2.651637 3.756992 -0.358259 26 6 0 5.123770 -0.594199 1.256819 27 6 0 4.009803 -0.135892 -0.835941 28 6 0 6.332511 -0.201134 0.706604 29 6 0 5.213767 0.258887 -1.397555 30 6 0 6.385028 0.229484 -0.627699 31 6 0 7.629999 0.635335 -1.199655 32 1 0 -1.532185 -2.011900 1.029112 33 1 0 -0.368544 1.026906 1.163400 34 1 0 -1.846955 0.412243 1.940018 35 1 0 -0.149329 -2.116105 -1.698027 36 1 0 -1.796417 -2.689607 -1.361300 37 1 0 -0.407176 -3.491268 -0.606821 38 1 0 -1.060914 1.227194 -1.329425 39 1 0 -2.812361 0.062945 -2.526416 40 1 0 -5.990990 -1.455089 0.952568 41 1 0 -5.211092 -0.316747 -3.119851 42 1 0 -3.525266 2.297393 2.292383 43 1 0 3.084628 -1.357264 3.205622 44 1 0 -2.664868 4.518208 -1.126278 45 1 0 5.105347 -0.931732 2.287802 46 1 0 3.098874 -0.115060 -1.423468 47 1 0 7.238917 -0.227673 1.301961 48 1 0 5.253801 0.591448 -2.429439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617035 4.273531 6.296784 0.000000 5 N 5.082229 3.624911 6.201673 2.933678 0.000000 6 N 2.562475 5.333391 8.719366 3.128158 4.801178 7 N 5.938638 4.748929 6.550722 2.775181 1.351247 8 N 7.163067 4.986707 6.395919 4.786429 2.190048 9 N 9.353604 12.848902 15.794991 9.548446 11.073430 10 C 3.865682 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678674 2.966417 6.387161 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918586 14 C 3.914539 4.095188 6.384352 2.817511 5.028015 15 C 1.750721 4.145907 7.837321 3.025212 4.304429 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259280 3.616596 3.612733 2.746466 3.664073 18 C 2.538467 6.256526 9.976976 4.400745 5.651988 19 C 6.534987 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664770 21 C 5.965221 3.828396 6.106283 4.205251 1.342482 22 C 1.712683 6.006512 10.151277 5.143892 5.872012 23 C 7.496050 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634906 11.136475 5.195810 6.602797 25 C 7.080398 5.384756 6.622720 4.018835 2.089812 26 C 4.705028 8.721804 12.439274 6.561685 7.726343 27 C 4.975405 8.065373 11.080717 4.916725 6.685090 28 C 6.079799 9.997389 13.544349 7.483944 8.743487 29 C 6.293330 9.428183 12.302580 6.086275 7.834831 30 C 6.767832 10.320447 13.487715 7.284344 8.796810 31 C 8.192769 11.710772 14.747766 8.509182 10.032842 32 H 2.768923 2.337456 6.070992 3.304351 4.108798 33 H 3.281934 3.894370 7.443695 2.594454 2.073030 34 H 3.417237 2.309835 6.349836 3.355151 2.059583 35 H 4.381169 4.954093 6.941220 2.530435 5.193519 36 H 4.784077 3.906936 5.449335 3.102886 5.175855 37 H 3.818343 4.601061 7.067702 3.847414 5.940174 38 H 5.212768 4.606599 6.395264 0.977250 2.438295 39 H 6.468852 4.493978 4.498285 2.323332 3.857475 40 H 6.936271 2.570782 2.609315 5.841025 5.223910 41 H 8.359245 5.195278 2.598547 4.755392 5.459471 42 H 5.871481 3.456309 6.131604 4.880720 2.132128 43 H 2.447494 6.816433 11.110281 6.188830 6.697118 44 H 8.014292 6.386470 7.119738 4.612986 3.131045 45 H 4.436513 8.693145 12.674528 7.056894 7.969465 46 H 4.904954 7.449214 10.160066 3.991728 6.035583 47 H 6.779533 10.853114 14.536370 8.521732 9.646704 48 H 7.116722 9.907974 12.424440 6.242490 8.143319 6 7 8 9 10 6 N 0.000000 7 N 5.080889 0.000000 8 N 6.952007 2.254707 0.000000 9 N 7.611990 10.676775 12.660512 0.000000 10 C 3.230499 2.975419 4.499767 10.382420 0.000000 11 C 2.496045 4.453128 5.942888 10.050173 1.562221 12 C 3.576092 2.428145 3.608965 10.422959 1.547222 13 C 4.672469 3.426076 4.412440 11.827500 1.535093 14 C 3.026180 5.382611 7.027508 10.100897 2.553142 15 C 1.298411 4.886946 6.492975 8.871848 2.558050 16 C 5.521872 4.314759 4.692222 12.926482 2.578010 17 C 5.501463 3.710443 4.733533 12.223988 2.548253 18 C 1.377274 5.983634 7.747549 6.865744 4.441286 19 C 6.852739 5.238433 5.244937 14.224472 3.868080 20 C 6.836809 4.739312 5.279501 13.578416 3.844316 21 C 6.047555 2.198887 1.323798 12.256802 3.604881 22 C 2.314830 6.472396 7.941185 7.775518 4.816921 23 C 7.397401 5.390795 5.497439 14.498380 4.333290 24 C 2.453697 6.695421 8.589938 5.395712 5.549986 25 C 6.389795 1.323809 1.353345 11.708169 4.126835 26 C 3.743717 7.869927 9.652225 4.833087 6.837288 27 C 2.829704 6.504065 8.578918 4.834629 5.611641 28 C 4.878239 8.727369 10.575629 3.510892 7.936242 29 C 4.214943 7.513397 9.602063 3.512209 6.903735 30 C 5.072153 8.572611 10.557398 2.592131 7.970541 31 C 6.467045 9.703300 11.692448 1.163215 9.287998 32 H 3.329220 4.968465 6.100975 10.939477 2.143845 33 H 2.953889 2.732271 4.161703 9.445736 2.160033 34 H 4.058620 3.303134 3.920167 11.106476 2.194103 35 H 2.796804 5.288853 7.173235 9.317573 2.830948 36 H 4.063814 5.509392 6.984555 11.065745 2.767571 37 H 3.259732 6.386859 7.986840 10.144144 3.502147 38 H 3.784300 1.920953 4.054828 9.713908 1.934193 39 H 5.275005 3.556064 4.966233 11.523851 2.708455 40 H 7.583886 6.074432 5.800375 15.062701 4.730981 41 H 7.579308 5.315198 5.866286 13.989921 4.713850 42 H 6.400655 3.228130 2.152204 12.865241 4.014454 43 H 3.358708 7.332373 8.683295 7.747246 5.836508 44 H 7.092498 2.103195 2.149898 11.865588 4.960894 45 H 4.107474 8.278656 9.903451 5.634071 7.128753 46 H 2.448433 5.767178 7.925105 5.654349 4.831192 47 H 5.844943 9.673980 11.445084 3.492674 8.914867 48 H 4.844082 7.654238 9.803438 3.495211 7.231030 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907369 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823903 4.489787 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447956 5.911970 4.279524 2.220753 19 C 4.439678 4.407253 2.451788 4.843040 5.827832 20 C 4.745802 4.806716 2.442544 4.686086 6.173134 21 C 4.908206 2.534498 3.629883 6.126949 5.435962 22 C 3.914558 4.584133 6.196350 4.756261 2.439079 23 C 5.073099 5.090640 2.798316 5.182667 6.530476 24 C 4.940821 5.567715 7.048561 5.332430 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171470 6.703843 8.343154 6.608398 4.731173 27 C 5.220691 5.820146 7.063418 5.376951 4.121371 28 C 7.362929 7.831441 9.446998 7.683559 5.978546 29 C 6.583097 7.086873 8.333317 6.649100 5.506991 30 C 7.545433 8.004238 9.448402 7.706636 6.308485 31 C 8.919914 9.326009 10.747595 9.012806 7.719117 32 H 1.094335 2.818096 2.631792 2.150944 2.107861 33 H 2.796054 1.093026 3.466486 4.146350 2.575291 34 H 2.766661 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185090 3.545835 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442558 37 H 2.164513 4.703019 4.013850 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782918 3.749744 39 H 3.760717 3.872408 2.130288 3.644008 4.947969 40 H 5.149924 5.091997 3.427693 5.618951 6.467338 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937491 6.406014 5.621940 43 H 4.948865 5.462844 7.198157 5.796422 3.499115 44 H 6.491054 4.461079 5.036184 7.287879 6.982681 45 H 6.358790 6.879201 8.610634 6.916150 4.862341 46 H 4.567012 5.222672 6.218381 4.615569 3.712669 47 H 8.302760 8.732973 10.430686 8.659029 6.875661 48 H 7.045934 7.519663 8.582953 6.977699 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823787 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771544 4.309854 6.820043 4.534114 4.997559 22 C 6.660712 7.300264 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919236 7.804682 1.470268 9.270597 9.173232 25 C 4.905291 4.346990 7.245181 5.578931 5.080780 26 C 9.131359 9.162632 2.511249 10.497060 10.527953 27 C 8.120309 7.586620 2.481812 9.422035 8.958021 28 C 10.327246 10.157324 3.780532 11.685492 11.535639 29 C 9.441323 8.755235 3.761825 10.726022 10.116298 30 C 10.472344 9.980837 4.273641 11.795667 11.354932 31 C 11.817821 11.198610 5.702537 13.126727 12.563011 32 H 2.737931 3.852545 4.308252 3.967817 4.819378 33 H 4.139407 4.492945 3.621668 5.471771 5.749704 34 H 2.893094 4.124677 4.785614 4.170444 5.119591 35 H 4.558656 3.845915 4.093759 5.577874 4.996519 36 H 3.360825 3.004088 5.346321 4.142325 3.846126 37 H 4.537182 4.632408 4.297352 5.498527 5.576799 38 H 4.024716 2.906759 4.932453 5.080701 4.227204 39 H 3.352034 1.084124 6.616886 3.867580 2.148956 40 H 2.153098 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165869 8.927863 3.401138 1.084138 42 H 3.702275 4.801588 7.094380 4.392815 5.368620 43 H 7.579188 8.339885 2.219944 8.920462 9.591683 44 H 5.792386 4.898226 7.949038 6.362531 5.538812 45 H 9.254310 9.553981 2.745192 10.622561 10.893554 46 H 7.358389 6.627595 2.668642 8.615042 7.987262 47 H 11.258206 11.187094 4.656342 12.625293 12.564220 48 H 9.781280 8.837849 4.629392 11.011239 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073536 8.852809 0.000000 24 C 7.807986 2.539193 9.807578 0.000000 25 C 2.089958 7.664450 5.631885 7.932270 0.000000 26 C 8.857065 3.028821 11.109149 1.403415 9.055291 27 C 7.962199 3.776221 9.767655 1.402980 7.730298 28 C 9.890749 4.412160 12.213932 2.425587 9.874999 29 C 9.095119 4.958601 11.002267 2.426154 8.670724 30 C 10.003702 5.219998 12.171352 2.803583 9.704495 31 C 11.227626 6.625270 13.442005 4.232498 10.777974 32 H 4.949322 4.213000 4.839758 5.688345 6.038053 33 H 3.201250 3.825268 6.132859 4.645022 3.870572 34 H 2.647805 4.607899 5.110944 6.047208 4.137262 35 H 6.405305 4.866559 5.734305 4.896563 6.523021 36 H 6.152445 5.780684 4.321942 6.396367 6.579979 37 H 7.008546 4.632703 5.936068 5.357790 7.591881 38 H 3.678725 5.670402 5.129834 5.621457 3.142204 39 H 4.691804 7.284388 3.373665 7.428693 4.286341 40 H 5.045819 8.512328 2.162479 9.984704 6.327348 41 H 5.781860 9.438574 2.145062 9.846778 5.547302 42 H 1.081159 6.943681 5.168480 8.197914 3.149533 43 H 7.613171 1.080622 9.823962 2.948922 8.471222 44 H 3.135537 8.483215 6.223118 8.494798 1.081424 45 H 9.016648 2.732671 11.352780 2.165017 9.442276 46 H 7.353202 4.039888 8.862668 2.146716 7.013975 47 H 10.746629 5.072576 13.204203 3.408813 10.791522 48 H 9.416165 5.900275 11.155526 3.409577 8.763926 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809072 6.140966 8.076901 7.520176 8.393514 33 H 5.727322 4.951706 6.827948 6.189550 7.032400 34 H 7.076065 6.504462 8.294649 7.811319 8.625087 35 H 6.233208 4.686451 7.173815 5.873131 7.024615 36 H 7.689880 6.364719 8.749182 7.605103 8.717528 37 H 6.515944 5.551644 7.614029 6.803228 7.744576 38 H 6.946685 5.273870 7.800530 6.349321 7.545190 39 H 8.816285 7.031299 9.703136 8.107493 9.392807 40 H 11.152201 10.244751 12.389575 11.576155 12.589712 41 H 11.226824 9.501256 12.161821 10.581840 11.873465 42 H 9.178209 8.513787 10.292381 9.702672 10.536463 43 H 2.922020 4.322261 4.257989 5.323008 5.301392 44 H 9.616586 8.142247 10.323976 8.960373 10.027081 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349493 3.256753 0.000000 34 H 9.985989 2.608697 1.779508 0.000000 35 H 8.266604 3.059483 4.256095 4.744455 0.000000 36 H 9.996933 2.498634 4.714382 4.530202 1.776284 37 H 9.054086 2.475974 4.852739 4.878191 1.774342 38 H 8.712009 4.034417 2.594931 3.459952 3.484896 39 H 10.541859 4.311103 4.529482 4.582909 3.539241 40 H 13.947518 4.494089 6.149524 4.651345 6.448845 41 H 13.018726 5.798430 6.603175 6.119732 5.557042 42 H 11.806638 4.913068 3.585197 2.548467 6.841001 43 H 6.636061 5.145941 4.666834 5.390123 5.922846 44 H 11.003016 6.969289 4.764968 5.189422 7.118212 45 H 4.581694 6.841629 5.921488 7.089551 6.700835 46 H 4.598290 5.573137 4.474256 6.004358 3.824969 47 H 2.675034 8.954895 7.711461 9.130700 8.194650 48 H 2.675932 8.049136 6.686469 8.339365 6.087661 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985386 4.818029 0.000000 39 H 3.156926 4.701297 2.419882 0.000000 40 H 4.946965 6.144648 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419384 7.185852 4.509529 5.359275 4.685725 43 H 6.815902 5.592977 6.665703 8.345523 9.351613 44 H 7.263748 8.337788 3.666703 4.672420 7.145975 45 H 8.002525 6.731862 7.467802 9.319666 11.188630 46 H 5.531368 4.935391 4.371993 6.015886 9.490356 47 H 9.736084 8.529785 8.827685 10.759606 13.291315 48 H 7.849319 7.213679 6.441259 8.084039 11.919379 41 42 43 44 45 41 H 0.000000 42 H 6.242437 0.000000 43 H 10.483953 7.607972 0.000000 44 H 5.816733 4.166479 9.292106 0.000000 45 H 11.664040 9.214920 2.259818 10.086329 0.000000 46 H 8.483745 7.969110 4.792886 7.401096 4.297256 47 H 13.212232 11.100655 4.707230 11.247430 2.453508 48 H 10.526892 10.113252 6.344817 8.934371 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893287651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3385 2815. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000002601 -0.000001731 2 9 0.000000341 -0.000001878 -0.000000430 3 9 -0.000000249 0.000001219 0.000000249 4 8 -0.000000206 0.000001222 0.000000510 5 7 0.000000026 -0.000000864 0.000002670 6 7 0.000000189 -0.000000183 -0.000001264 7 7 -0.000000065 0.000000327 0.000003093 8 7 0.000000131 -0.000000955 0.000004520 9 7 -0.000000256 0.000001924 -0.000000569 10 6 -0.000000054 0.000000087 0.000000123 11 6 0.000000049 -0.000000331 -0.000001378 12 6 0.000000164 -0.000001102 0.000001138 13 6 -0.000000100 0.000000358 0.000000253 14 6 -0.000000111 0.000000878 -0.000002319 15 6 0.000000174 -0.000000900 -0.000001369 16 6 0.000000118 -0.000000610 -0.000000049 17 6 -0.000000298 0.000001675 0.000000473 18 6 0.000000229 -0.000001040 -0.000001313 19 6 0.000000099 -0.000000347 -0.000000068 20 6 -0.000000388 0.000001980 0.000000477 21 6 0.000000130 -0.000001367 0.000003291 22 6 0.000000459 -0.000002331 -0.000001742 23 6 -0.000000176 0.000000938 0.000000301 24 6 0.000000096 -0.000000416 -0.000001206 25 6 -0.000000315 0.000000375 0.000004460 26 6 0.000000246 -0.000001134 -0.000001462 27 6 -0.000000119 0.000000929 -0.000000797 28 6 0.000000147 -0.000000507 -0.000001402 29 6 -0.000000134 0.000001521 -0.000000551 30 6 0.000000003 0.000000834 -0.000000941 31 6 -0.000000574 0.000001292 -0.000000528 32 1 0.000000245 -0.000001105 -0.000001642 33 1 0.000000229 -0.000001203 0.000001198 34 1 0.000000339 -0.000002042 0.000000862 35 1 -0.000000246 0.000001699 -0.000002021 36 1 -0.000000173 0.000001309 -0.000002286 37 1 -0.000000013 0.000000584 -0.000003355 38 1 -0.000000293 0.000001307 0.000001533 39 1 -0.000000456 0.000002460 0.000000662 40 1 0.000000227 -0.000001149 -0.000000276 41 1 -0.000000571 0.000002988 0.000000724 42 1 0.000000383 -0.000002433 0.000003034 43 1 0.000000606 -0.000003171 -0.000001882 44 1 -0.000000316 0.000001021 0.000005149 45 1 0.000000448 -0.000002166 -0.000001792 46 1 -0.000000261 0.000001482 -0.000000611 47 1 0.000000222 -0.000001119 -0.000001469 48 1 -0.000000480 0.000002544 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001399 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 0.000000040 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= -2.18D-11 DEPred=-1.15D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00169 0.00267 0.00345 0.00496 Eigenvalues --- 0.00566 0.00973 0.01276 0.01495 0.01530 Eigenvalues --- 0.01804 0.01935 0.01975 0.02058 0.02065 Eigenvalues --- 0.02126 0.02134 0.02162 0.02162 0.02179 Eigenvalues --- 0.02187 0.02191 0.02202 0.02228 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02477 Eigenvalues --- 0.02507 0.02730 0.02911 0.03882 0.04331 Eigenvalues --- 0.04831 0.04988 0.05424 0.05598 0.05686 Eigenvalues --- 0.05725 0.05926 0.06138 0.06661 0.07005 Eigenvalues --- 0.07445 0.08200 0.08520 0.09318 0.12264 Eigenvalues --- 0.14293 0.14842 0.15642 0.15965 0.15997 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16010 Eigenvalues --- 0.16030 0.16100 0.16125 0.16867 0.17438 Eigenvalues --- 0.17836 0.18830 0.20328 0.21887 0.22128 Eigenvalues --- 0.22694 0.22757 0.23329 0.23862 0.24159 Eigenvalues --- 0.24174 0.24657 0.24803 0.24927 0.25008 Eigenvalues --- 0.25150 0.25815 0.25859 0.26280 0.26947 Eigenvalues --- 0.27795 0.28395 0.29303 0.29591 0.30973 Eigenvalues --- 0.32406 0.32837 0.33800 0.34442 0.34489 Eigenvalues --- 0.34518 0.34565 0.34846 0.35020 0.35358 Eigenvalues --- 0.35398 0.35439 0.35450 0.35478 0.35542 Eigenvalues --- 0.35582 0.35639 0.35703 0.36006 0.36170 Eigenvalues --- 0.36349 0.41300 0.41998 0.42285 0.42397 Eigenvalues --- 0.42921 0.43973 0.45089 0.45696 0.46345 Eigenvalues --- 0.46556 0.46747 0.47314 0.47499 0.47583 Eigenvalues --- 0.47745 0.48855 0.49338 0.50391 0.52074 Eigenvalues --- 0.53133 0.54032 0.55846 0.56754 0.61436 Eigenvalues --- 0.64271 0.66277 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.81250796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26458 0.73542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 0.00000 3.30839 R2 3.23650 -0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 0.00000 1.90994 A5 2.27530 0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 -0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 -0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 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 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.408345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718952 2.571742 2 9 0 -3.568845 -1.114873 1.743980 3 9 0 -7.012115 -1.112376 -1.424085 4 8 0 -0.871094 0.270616 -1.266939 5 7 0 -2.118251 2.042418 0.710885 6 7 0 1.546819 -1.022798 0.238438 7 7 0 -1.809862 2.736462 -0.406733 8 7 0 -3.471570 3.764271 0.718453 9 7 0 8.643708 0.965855 -1.664667 10 6 0 -1.558202 -0.216467 -0.142140 11 6 0 -0.888702 -1.568573 0.262970 12 6 0 -1.428086 0.804231 1.013344 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805898 -2.525821 -0.929193 15 6 0 0.475539 -1.388866 0.874223 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518005 -0.261955 -1.770236 18 6 0 2.648908 -0.973432 1.062966 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850693 -0.475123 -2.109718 21 6 0 -3.110354 2.667024 1.364991 22 6 0 2.401549 -1.319438 2.369137 23 6 0 -5.723646 -0.901300 -1.120651 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651663 3.756996 -0.358229 26 6 0 5.123772 -0.594170 1.256823 27 6 0 4.009818 -0.135932 -0.835958 28 6 0 6.332516 -0.201120 0.706603 29 6 0 5.213783 0.258831 -1.397577 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630013 0.635290 -1.199675 32 1 0 -1.532178 -2.011895 1.029112 33 1 0 -0.368560 1.026916 1.163424 34 1 0 -1.846972 0.412237 1.940029 35 1 0 -0.149324 -2.116080 -1.698030 36 1 0 -1.796408 -2.689593 -1.361302 37 1 0 -0.407160 -3.491249 -0.606829 38 1 0 -1.060916 1.227216 -1.329403 39 1 0 -2.812352 0.062969 -2.526412 40 1 0 -5.990989 -1.455115 0.952543 41 1 0 -5.211078 -0.316732 -3.119862 42 1 0 -3.525307 2.297366 2.292391 43 1 0 3.084629 -1.357226 3.205628 44 1 0 -2.664894 4.518219 -1.126241 45 1 0 5.105344 -0.931669 2.287817 46 1 0 3.098892 -0.115121 -1.423492 47 1 0 7.238918 -0.227638 1.301967 48 1 0 5.253823 0.591360 -2.429471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617021 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333400 8.719367 3.128160 4.801197 7 N 5.938616 4.748933 6.550724 2.775182 1.351247 8 N 7.163049 4.986704 6.395907 4.786427 2.190048 9 N 9.353604 12.848921 15.794990 9.548456 11.073482 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678656 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918584 14 C 3.914548 4.095180 6.384346 2.817514 5.028014 15 C 1.750722 4.145912 7.837322 3.025206 4.304432 16 C 5.229349 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746466 3.664069 18 C 2.538467 6.256536 9.976978 4.400742 5.652001 19 C 6.534991 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664766 21 C 5.965205 3.828393 6.106271 4.205248 1.342482 22 C 1.712683 6.006519 10.151279 5.143881 5.872007 23 C 7.496052 3.590946 1.340439 4.994201 5.001886 24 C 3.979873 7.634918 11.136476 5.195812 6.602823 25 C 7.080377 5.384757 6.622716 4.018834 2.089811 26 C 4.705028 8.721814 12.439275 6.561680 7.726354 27 C 4.975406 8.065391 11.080719 4.916739 6.685144 28 C 6.079799 9.997401 13.544349 7.483942 8.743508 29 C 6.293331 9.428202 12.302581 6.086291 7.834891 30 C 6.767833 10.320464 13.487716 7.284352 8.796854 31 C 8.192770 11.710789 14.747766 8.509191 10.032891 32 H 2.768925 2.337456 6.070998 3.304351 4.108796 33 H 3.281911 3.894371 7.443694 2.594454 2.073030 34 H 3.417224 2.309837 6.349835 3.355151 2.059582 35 H 4.381178 4.954086 6.941207 2.530436 5.193519 36 H 4.784084 3.906924 5.449326 3.102893 5.175854 37 H 3.818359 4.601056 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936275 2.570782 2.609316 5.841025 5.223910 41 H 8.359244 5.195278 2.598546 4.755393 5.459467 42 H 5.871468 3.456302 6.131587 4.880716 2.132128 43 H 2.447494 6.816441 11.110285 6.188818 6.697110 44 H 8.014271 6.386472 7.119736 4.612986 3.131045 45 H 4.436514 8.693151 12.674529 7.056883 7.969456 46 H 4.904955 7.449235 10.160068 3.991753 6.035654 47 H 6.779533 10.853124 14.536370 8.521727 9.646717 48 H 7.116723 9.907996 12.424441 6.242513 8.143394 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952027 2.254707 0.000000 9 N 7.611989 10.676825 12.660583 0.000000 10 C 3.230506 2.975421 4.499764 10.382435 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.422998 1.547222 13 C 4.672473 3.426078 4.412432 11.827510 1.535093 14 C 3.026172 5.382614 7.027504 10.100880 2.553141 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521878 4.314762 4.692215 12.926494 2.578010 17 C 5.501463 3.710444 4.733522 12.223990 2.548253 18 C 1.377274 5.983641 7.747565 6.865744 4.441290 19 C 6.852742 5.238436 5.244928 14.224480 3.868080 20 C 6.836808 4.739313 5.279488 13.578415 3.844316 21 C 6.047576 2.198887 1.323797 12.256867 3.604877 22 C 2.314830 6.472385 7.941183 7.775519 4.816917 23 C 7.397402 5.390797 5.497427 14.498383 4.333290 24 C 2.453697 6.695441 8.589970 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708231 4.126834 26 C 3.743718 7.869931 9.652241 4.833087 6.837290 27 C 2.829703 6.504119 8.578982 4.834629 5.611658 28 C 4.878240 8.727384 10.575659 3.510892 7.936248 29 C 4.214943 7.513456 9.602138 3.512208 6.903754 30 C 5.072153 8.572651 10.557454 2.592130 7.970553 31 C 6.467045 9.703346 11.692513 1.163215 9.288012 32 H 3.329219 4.968466 6.100972 10.939474 2.143845 33 H 2.953913 2.732269 4.161704 9.445783 2.160034 34 H 4.058640 3.303134 3.920166 11.106516 2.194103 35 H 2.796798 5.288856 7.173231 9.317557 2.830947 36 H 4.063809 5.509397 6.984548 11.065729 2.767571 37 H 3.259719 6.386861 7.986836 10.144113 3.502147 38 H 3.784306 1.920954 4.054826 9.713931 1.934193 39 H 5.275003 3.556064 4.966221 11.523850 2.708455 40 H 7.583891 6.074436 5.800368 15.062711 4.730981 41 H 7.579306 5.315198 5.866272 13.989915 4.713850 42 H 6.400678 3.228130 2.152204 12.865309 4.014449 43 H 3.358708 7.332358 8.683290 7.747247 5.836503 44 H 7.092513 2.103195 2.149898 11.865651 4.960894 45 H 4.107476 8.278639 9.903444 5.634070 7.128748 46 H 2.448432 5.767252 7.925187 5.654349 4.831217 47 H 5.844943 9.673984 11.445102 3.492675 8.914869 48 H 4.844081 7.654318 9.803533 3.495211 7.231054 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823896 4.489790 17 C 3.571331 3.640444 1.397044 3.631524 4.920516 18 C 3.675442 4.447969 5.911972 4.279521 2.220753 19 C 4.439679 4.407253 2.451788 4.843033 5.827835 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908204 2.534498 3.629875 6.126944 5.435966 22 C 3.914558 4.584130 6.196349 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940820 5.567738 7.048566 5.332422 3.584191 25 C 5.644077 3.478100 4.237799 6.573176 6.146400 26 C 6.171471 6.703853 8.343155 6.608398 4.731173 27 C 5.220689 5.820190 7.063429 5.376930 4.121370 28 C 7.362929 7.831459 9.447001 7.683555 5.978546 29 C 6.583095 7.086919 8.333329 6.649078 5.506990 30 C 7.545432 8.004272 9.448410 7.706622 6.308485 31 C 8.919913 9.326046 10.747603 9.012790 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749739 39 H 3.760719 3.872407 2.130288 3.644009 4.947966 40 H 5.149924 5.091996 3.427693 5.618942 6.467341 41 H 5.629706 5.714103 3.427708 5.393024 7.031343 42 H 5.100561 2.874674 3.937480 6.406007 5.621946 43 H 4.948865 5.462838 7.198156 5.796426 3.499115 44 H 6.491055 4.461079 5.036183 7.287880 6.982680 45 H 6.358793 6.879196 8.610632 6.916159 4.862343 46 H 4.567010 5.222729 6.218397 4.615538 3.712668 47 H 8.302760 8.732984 10.430687 8.659029 6.875661 48 H 7.045932 7.519720 8.582969 6.977669 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771536 4.309843 6.820062 4.534105 4.997546 22 C 6.660715 7.300260 1.373678 8.012938 8.565514 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919244 7.804682 1.470268 9.270603 9.173231 25 C 4.905290 4.346985 7.245192 5.578930 5.080775 26 C 9.131364 9.162629 2.511249 10.497064 10.527950 27 C 8.120321 7.586624 2.481812 9.422044 8.958022 28 C 10.327253 10.157322 3.780532 11.685497 11.535636 29 C 9.441336 8.755240 3.761825 10.726031 10.116300 30 C 10.472355 9.980839 4.273642 11.795675 11.354931 31 C 11.817832 11.198611 5.702537 13.126735 12.563010 32 H 2.737934 3.852551 4.308252 3.967821 4.819384 33 H 4.139407 4.492945 3.621684 5.471772 5.749704 34 H 2.893094 4.124676 4.785630 4.170444 5.119590 35 H 4.558647 3.845907 4.093757 5.577863 4.996508 36 H 3.360814 3.004089 5.346318 4.142313 3.846123 37 H 4.537178 4.632408 4.297345 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702263 4.801574 7.094402 4.392800 5.368603 43 H 7.579191 8.339881 2.219944 8.920467 9.591681 44 H 5.792387 4.898223 7.949047 6.362531 5.538809 45 H 9.254312 9.553976 2.745193 10.622564 10.893550 46 H 7.358404 6.627603 2.668643 8.615052 7.987266 47 H 11.258211 11.187091 4.656342 12.625298 12.564217 48 H 9.781296 8.837856 4.629392 11.011250 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073524 8.852811 0.000000 24 C 7.808019 2.539193 9.807580 0.000000 25 C 2.089958 7.664442 5.631881 7.932295 0.000000 26 C 8.857083 3.028821 11.109149 1.403415 9.055299 27 C 7.962260 3.776222 9.767658 1.402980 7.730359 28 C 9.890779 4.412160 12.213932 2.425587 9.875020 29 C 9.095187 4.958602 11.002270 2.426154 8.670793 30 C 10.003755 5.219999 12.171355 2.803583 9.704544 31 C 11.227686 6.625271 13.442007 4.232498 10.778031 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201253 3.825262 6.132859 4.645050 3.870572 34 H 2.647805 4.607902 5.110944 6.047233 4.137262 35 H 6.405301 4.866563 5.734293 4.896556 6.523020 36 H 6.152437 5.780687 4.321933 6.396361 6.579979 37 H 7.008542 4.632708 5.936065 5.357774 7.591881 38 H 3.678723 5.670389 5.129835 5.621464 3.142204 39 H 4.691793 7.284382 3.373665 7.428689 4.286335 40 H 5.045810 8.512334 2.162479 9.984711 6.327347 41 H 5.781846 9.438571 2.145062 9.846774 5.547295 42 H 1.081159 6.943687 5.168463 8.197950 3.149533 43 H 7.613170 1.080622 9.823964 2.948922 8.471210 44 H 3.135537 8.483204 6.223116 8.494821 1.081424 45 H 9.016646 2.732670 11.352780 2.165018 9.442262 46 H 7.353279 4.039889 8.862673 2.146716 7.014055 47 H 10.746649 5.072575 13.204203 3.408813 10.791532 48 H 9.416251 5.900276 11.155531 3.409577 8.764018 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140964 8.076900 7.520173 8.393513 33 H 5.727334 4.951761 6.827970 6.189607 7.032442 34 H 7.076079 6.504505 8.294671 7.811364 8.625122 35 H 6.233210 4.686429 7.173812 5.873108 7.024602 36 H 7.689881 6.364701 8.749179 7.605084 8.717516 37 H 6.515941 5.551608 7.614019 6.803190 7.744551 38 H 6.946681 5.273898 7.800532 6.349352 7.545208 39 H 8.816278 7.031301 9.703130 8.107495 9.392805 40 H 11.152207 10.244760 12.389582 11.576165 12.589721 41 H 11.226819 9.501253 12.161815 10.581836 11.873461 42 H 9.178233 8.513849 10.292416 9.702741 10.536520 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616592 8.142307 10.323994 8.960444 10.027129 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349538 3.256750 0.000000 34 H 9.986027 2.608694 1.779508 0.000000 35 H 8.266589 3.059483 4.256102 4.744456 0.000000 36 H 9.996919 2.498633 4.714385 4.530198 1.776285 37 H 9.054057 2.475975 4.852741 4.878191 1.774342 38 H 8.712030 4.034417 2.594930 3.459951 3.484898 39 H 10.541858 4.311109 4.529481 4.582908 3.539236 40 H 13.947528 4.494092 6.149524 4.651345 6.448834 41 H 13.018720 5.798436 6.603174 6.119731 5.557032 42 H 11.806701 4.913062 3.585200 2.548466 6.840996 43 H 6.636062 5.145942 4.666824 5.390123 5.922852 44 H 11.003074 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921482 7.089551 6.700847 46 H 4.598290 5.573134 4.474328 6.004411 3.824934 47 H 2.675034 8.954895 7.711474 9.130715 8.194652 48 H 2.675931 8.049132 6.686538 8.339419 6.087630 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156933 4.701299 2.419881 0.000000 40 H 4.946951 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299845 42 H 6.419371 7.185846 4.509527 5.359263 4.685712 43 H 6.815906 5.592985 6.665688 8.345515 9.351621 44 H 7.263751 8.337789 3.666704 4.672416 7.145976 45 H 8.002534 6.731874 7.467786 9.319658 11.188635 46 H 5.531341 4.935340 4.372039 6.015892 9.490367 47 H 9.736084 8.529782 8.827681 10.759599 13.291322 48 H 7.849292 7.213630 6.441304 8.084044 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483950 7.607977 0.000000 44 H 5.816728 4.166479 9.292091 0.000000 45 H 11.664034 9.214925 2.259815 10.086311 0.000000 46 H 8.483744 7.969184 4.792888 7.401177 4.297256 47 H 13.212225 11.100682 4.707230 11.247437 2.453508 48 H 10.526890 10.113336 6.344819 8.934467 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888629925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2618 2188. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000493 -0.000002554 -0.000001912 2 9 0.000000380 -0.000001856 -0.000000409 3 9 -0.000000158 0.000001225 0.000000311 4 8 -0.000000286 0.000001248 0.000000575 5 7 0.000000212 -0.000000879 0.000002466 6 7 0.000000135 -0.000000159 -0.000001287 7 7 -0.000000264 0.000000304 0.000003232 8 7 -0.000000046 -0.000000705 0.000004463 9 7 -0.000000259 0.000001929 -0.000000568 10 6 0.000000023 0.000000054 0.000000088 11 6 0.000000082 -0.000000269 -0.000001304 12 6 0.000000126 -0.000001005 0.000001215 13 6 -0.000000019 0.000000384 0.000000117 14 6 -0.000000059 0.000000857 -0.000002306 15 6 0.000000130 -0.000001044 -0.000001229 16 6 -0.000000003 -0.000000674 -0.000000003 17 6 -0.000000318 0.000001667 0.000000486 18 6 0.000000120 -0.000001002 -0.000001430 19 6 0.000000216 -0.000000346 0.000000064 20 6 -0.000000386 0.000001966 0.000000546 21 6 0.000000223 -0.000001469 0.000003384 22 6 0.000000537 -0.000002381 -0.000001660 23 6 -0.000000297 0.000000975 0.000000049 24 6 0.000000154 -0.000000411 -0.000001198 25 6 -0.000000133 0.000000261 0.000004413 26 6 0.000000292 -0.000001164 -0.000001413 27 6 -0.000000132 0.000000958 -0.000000858 28 6 0.000000202 -0.000000538 -0.000001324 29 6 -0.000000214 0.000001540 -0.000000623 30 6 -0.000000096 0.000000803 -0.000000905 31 6 -0.000000415 0.000001349 -0.000000585 32 1 0.000000238 -0.000001055 -0.000001685 33 1 0.000000170 -0.000001205 0.000001191 34 1 0.000000353 -0.000002065 0.000000872 35 1 -0.000000257 0.000001694 -0.000002023 36 1 -0.000000182 0.000001302 -0.000002308 37 1 -0.000000020 0.000000588 -0.000003352 38 1 -0.000000254 0.000001279 0.000001514 39 1 -0.000000478 0.000002438 0.000000684 40 1 0.000000167 -0.000001151 -0.000000301 41 1 -0.000000561 0.000002981 0.000000743 42 1 0.000000360 -0.000002472 0.000003080 43 1 0.000000642 -0.000003177 -0.000001831 44 1 -0.000000325 0.000001029 0.000005139 45 1 0.000000430 -0.000002197 -0.000001790 46 1 -0.000000269 0.000001506 -0.000000574 47 1 0.000000217 -0.000001139 -0.000001493 48 1 -0.000000473 0.000002579 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005139 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000030 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -2.27D-11 DEPred=-1.41D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00067 0.00211 0.00301 0.00338 0.00503 Eigenvalues --- 0.00572 0.00969 0.01271 0.01486 0.01526 Eigenvalues --- 0.01802 0.01917 0.01976 0.02056 0.02064 Eigenvalues --- 0.02125 0.02134 0.02151 0.02162 0.02179 Eigenvalues --- 0.02184 0.02191 0.02202 0.02226 0.02232 Eigenvalues --- 0.02242 0.02260 0.02268 0.02296 0.02462 Eigenvalues --- 0.02505 0.02720 0.02910 0.03856 0.04394 Eigenvalues --- 0.04734 0.04985 0.05419 0.05591 0.05683 Eigenvalues --- 0.05725 0.05883 0.06115 0.06635 0.06975 Eigenvalues --- 0.07436 0.08123 0.08499 0.09314 0.12034 Eigenvalues --- 0.13434 0.14647 0.15693 0.15973 0.15993 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16010 Eigenvalues --- 0.16026 0.16101 0.16118 0.16858 0.17284 Eigenvalues --- 0.17827 0.18807 0.19806 0.21838 0.22147 Eigenvalues --- 0.22642 0.22724 0.23376 0.23785 0.24145 Eigenvalues --- 0.24178 0.24644 0.24829 0.24946 0.25012 Eigenvalues --- 0.25135 0.25811 0.25881 0.26163 0.26921 Eigenvalues --- 0.27880 0.28399 0.29224 0.29585 0.30776 Eigenvalues --- 0.32132 0.32872 0.33881 0.34442 0.34487 Eigenvalues --- 0.34504 0.34558 0.34839 0.34986 0.35270 Eigenvalues --- 0.35397 0.35435 0.35449 0.35479 0.35531 Eigenvalues --- 0.35580 0.35657 0.35716 0.36017 0.36123 Eigenvalues --- 0.36360 0.41284 0.41956 0.42050 0.42386 Eigenvalues --- 0.42925 0.43533 0.45050 0.45657 0.46364 Eigenvalues --- 0.46582 0.46718 0.47325 0.47496 0.47588 Eigenvalues --- 0.47730 0.48849 0.49279 0.50331 0.52027 Eigenvalues --- 0.53069 0.53954 0.55779 0.56699 0.61392 Eigenvalues --- 0.64145 0.66352 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.13340235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79013 0.20987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.294900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718986 2.571734 2 9 0 -3.568839 -1.114861 1.743987 3 9 0 -7.012124 -1.112363 -1.424062 4 8 0 -0.871096 0.270598 -1.266952 5 7 0 -2.118233 2.042416 0.710870 6 7 0 1.546814 -1.022803 0.238437 7 7 0 -1.809849 2.736451 -0.406754 8 7 0 -3.471534 3.764284 0.718442 9 7 0 8.643694 0.965904 -1.664646 10 6 0 -1.558201 -0.216475 -0.142148 11 6 0 -0.888706 -1.568583 0.262965 12 6 0 -1.428074 0.804226 1.013331 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805906 -2.525835 -0.929194 15 6 0 0.475535 -1.388881 0.874219 16 6 0 -3.968698 -0.894934 0.470494 17 6 0 -3.518012 -0.261963 -1.770234 18 6 0 2.648904 -0.973444 1.062964 19 6 0 -5.305008 -1.120560 0.183599 20 6 0 -4.850703 -0.475125 -2.109709 21 6 0 -3.110323 2.667037 1.364983 22 6 0 2.401547 -1.319467 2.369132 23 6 0 -5.723653 -0.901292 -1.120635 24 6 0 3.943666 -0.566211 0.497775 25 6 0 -2.651639 3.756994 -0.358248 26 6 0 5.123767 -0.594176 1.256824 27 6 0 4.009809 -0.135916 -0.835950 28 6 0 6.332508 -0.201114 0.706609 29 6 0 5.213773 0.258860 -1.397564 30 6 0 6.385030 0.229479 -0.627702 31 6 0 7.630001 0.635328 -1.199658 32 1 0 -1.532184 -2.011901 1.029108 33 1 0 -0.368546 1.026905 1.163406 34 1 0 -1.846958 0.412238 1.940020 35 1 0 -0.149328 -2.116100 -1.698031 36 1 0 -1.796416 -2.689602 -1.361305 37 1 0 -0.407175 -3.491265 -0.606827 38 1 0 -1.060914 1.227199 -1.329420 39 1 0 -2.812361 0.062954 -2.526415 40 1 0 -5.990990 -1.455095 0.952563 41 1 0 -5.211091 -0.316738 -3.119852 42 1 0 -3.525270 2.297388 2.292389 43 1 0 3.084628 -1.357263 3.205621 44 1 0 -2.664870 4.518212 -1.126266 45 1 0 5.105341 -0.931689 2.287814 46 1 0 3.098883 -0.115100 -1.423482 47 1 0 7.238911 -0.227635 1.301972 48 1 0 5.253810 0.591403 -2.429454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617032 4.273531 6.296785 0.000000 5 N 5.082226 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333392 8.719367 3.128158 4.801180 7 N 5.938634 4.748931 6.550722 2.775180 1.351247 8 N 7.163064 4.986709 6.395919 4.786429 2.190048 9 N 9.353604 12.848904 15.794991 9.548447 11.073438 10 C 3.865680 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678671 2.966417 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419783 2.918586 14 C 3.914541 4.095186 6.384352 2.817511 5.028015 15 C 1.750721 4.145907 7.837321 3.025211 4.304430 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746467 3.664072 18 C 2.538467 6.256526 9.976977 4.400744 5.651988 19 C 6.534987 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965218 3.828398 6.106283 4.205251 1.342482 22 C 1.712683 6.006511 10.151277 5.143890 5.872010 23 C 7.496050 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634907 11.136476 5.195811 6.602800 25 C 7.080394 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721803 12.439273 6.561681 7.726334 27 C 4.975406 8.065378 11.080719 4.916731 6.685108 28 C 6.079799 9.997388 13.544348 7.483941 8.743481 29 C 6.293330 9.428188 12.302582 6.086281 7.834849 30 C 6.767833 10.320449 13.487716 7.284346 8.796817 31 C 8.192769 11.710774 14.747766 8.509183 10.032849 32 H 2.768923 2.337455 6.070993 3.304351 4.108797 33 H 3.281929 3.894369 7.443694 2.594454 2.073030 34 H 3.417235 2.309835 6.349835 3.355151 2.059583 35 H 4.381171 4.954091 6.941219 2.530436 5.193519 36 H 4.784078 3.906934 5.449334 3.102887 5.175855 37 H 3.818346 4.601059 7.067702 3.847415 5.940174 38 H 5.212765 4.606600 6.395265 0.977250 2.438295 39 H 6.468851 4.493978 4.498285 2.323332 3.857473 40 H 6.936270 2.570783 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871478 3.456311 6.131604 4.880720 2.132128 43 H 2.447494 6.816433 11.110281 6.188828 6.697116 44 H 8.014288 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693141 12.674527 7.056887 7.969446 46 H 4.904954 7.449221 10.160069 3.991741 6.035613 47 H 6.779533 10.853111 14.536369 8.521726 9.646692 48 H 7.116723 9.907981 12.424443 6.242499 8.143346 6 7 8 9 10 6 N 0.000000 7 N 5.080891 0.000000 8 N 6.952009 2.254707 0.000000 9 N 7.611989 10.676783 12.660521 0.000000 10 C 3.230500 2.975419 4.499767 10.382422 0.000000 11 C 2.496045 4.453128 5.942889 10.050173 1.562221 12 C 3.576095 2.428145 3.608965 10.422965 1.547222 13 C 4.672469 3.426076 4.412440 11.827501 1.535093 14 C 3.026179 5.382611 7.027508 10.100894 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521873 4.314760 4.692223 12.926484 2.578010 17 C 5.501464 3.710443 4.733532 12.223989 2.548253 18 C 1.377274 5.983633 7.747549 6.865744 4.441287 19 C 6.852739 5.238434 5.244938 14.224473 3.868080 20 C 6.836809 4.739311 5.279501 13.578416 3.844316 21 C 6.047557 2.198887 1.323798 12.256811 3.604881 22 C 2.314830 6.472393 7.941183 7.775519 4.816920 23 C 7.397401 5.390795 5.497439 14.498381 4.333290 24 C 2.453698 6.695423 8.589941 5.395712 5.549987 25 C 6.389797 1.323809 1.353345 11.708177 4.126835 26 C 3.743718 7.869917 9.652214 4.833087 6.837285 27 C 2.829703 6.504084 8.578938 4.834629 5.611647 28 C 4.878240 8.727362 10.575621 3.510892 7.936241 29 C 4.214943 7.513416 9.602085 3.512208 6.903741 30 C 5.072153 8.572617 10.557405 2.592130 7.970543 31 C 6.467045 9.703307 11.692457 1.163215 9.288000 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953892 2.732271 4.161703 9.445744 2.160033 34 H 4.058623 3.303134 3.920167 11.106482 2.194103 35 H 2.796803 5.288854 7.173235 9.317570 2.830948 36 H 4.063814 5.509392 6.984555 11.065742 2.767571 37 H 3.259731 6.386859 7.986840 10.144139 3.502147 38 H 3.784301 1.920952 4.054827 9.713911 1.934193 39 H 5.275005 3.556062 4.966231 11.523852 2.708455 40 H 7.583887 6.074433 5.800378 15.062702 4.730981 41 H 7.579309 5.315197 5.866285 13.989920 4.713850 42 H 6.400658 3.228130 2.152204 12.865251 4.014454 43 H 3.358708 7.332371 8.683293 7.747246 5.836507 44 H 7.092499 2.103195 2.149898 11.865596 4.960894 45 H 4.107476 8.278635 9.903427 5.634070 7.128747 46 H 2.448432 5.767211 7.925140 5.654349 4.831203 47 H 5.844943 9.673965 11.445067 3.492674 8.914863 48 H 4.844081 7.654268 9.803472 3.495211 7.231039 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823901 4.489787 17 C 3.571331 3.640445 1.397044 3.631526 4.920518 18 C 3.675442 4.447957 5.911970 4.279524 2.220753 19 C 4.439678 4.407253 2.451788 4.843039 5.827832 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908207 2.534499 3.629883 6.126949 5.435963 22 C 3.914558 4.584131 6.196349 4.756262 2.439079 23 C 5.073100 5.090640 2.798316 5.182666 6.530476 24 C 4.940821 5.567718 7.048562 5.332429 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171471 6.703837 8.343152 6.608404 4.731173 27 C 5.220690 5.820161 7.063422 5.376943 4.121370 28 C 7.362929 7.831438 9.446996 7.683563 5.978547 29 C 6.583096 7.086887 8.333322 6.649092 5.506991 30 C 7.545433 8.004243 9.448404 7.706634 6.308485 31 C 8.919913 9.326015 10.747596 9.012803 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107861 33 H 2.796054 1.093026 3.466485 4.146350 2.575291 34 H 2.766661 1.089895 2.829638 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749743 39 H 3.760718 3.872408 2.130288 3.644009 4.947969 40 H 5.149924 5.091996 3.427693 5.618949 6.467338 41 H 5.629705 5.714104 3.427708 5.393028 7.031345 42 H 5.100564 2.874674 3.937491 6.406015 5.621942 43 H 4.948865 5.462843 7.198157 5.796422 3.499114 44 H 6.491054 4.461079 5.036184 7.287879 6.982681 45 H 6.358793 6.879187 8.610630 6.916161 4.862343 46 H 4.567011 5.222696 6.218389 4.615554 3.712668 47 H 8.302761 8.732965 10.430682 8.659036 6.875661 48 H 7.045933 7.519683 8.582960 6.977686 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823787 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771545 4.309853 6.820044 4.534115 4.997558 22 C 6.660711 7.300263 1.373678 8.012933 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804683 1.470268 9.270598 9.173232 25 C 4.905292 4.346989 7.245181 5.578933 5.080780 26 C 9.131358 9.162630 2.511249 10.497058 10.527951 27 C 8.120313 7.586624 2.481812 9.422039 8.958024 28 C 10.327245 10.157322 3.780532 11.685491 11.535637 29 C 9.441327 8.755238 3.761825 10.726025 10.116301 30 C 10.472346 9.980838 4.273642 11.795668 11.354933 31 C 11.817822 11.198610 5.702537 13.126728 12.563011 32 H 2.737931 3.852546 4.308252 3.967817 4.819379 33 H 4.139407 4.492945 3.621669 5.471771 5.749704 34 H 2.893093 4.124676 4.785616 4.170443 5.119590 35 H 4.558655 3.845915 4.093759 5.577873 4.996518 36 H 3.360823 3.004089 5.346321 4.142323 3.846126 37 H 4.537180 4.632409 4.297353 5.498526 5.576799 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616886 3.867580 2.148956 40 H 2.153098 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927863 3.401138 1.084138 42 H 3.702276 4.801587 7.094382 4.392815 5.368618 43 H 7.579187 8.339884 2.219944 8.920462 9.591682 44 H 5.792388 4.898226 7.949038 6.362532 5.538812 45 H 9.254306 9.553978 2.745193 10.622558 10.893551 46 H 7.358396 6.627601 2.668642 8.615047 7.987267 47 H 11.258204 11.187091 4.656342 12.625291 12.564218 48 H 9.781286 8.837854 4.629392 11.011244 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073536 8.852809 0.000000 24 C 7.807990 2.539193 9.807579 0.000000 25 C 2.089958 7.664447 5.631885 7.932272 0.000000 26 C 8.857056 3.028821 11.109147 1.403415 9.055279 27 C 7.962218 3.776222 9.767657 1.402980 7.730319 28 C 9.890743 4.412160 12.213931 2.425587 9.874991 29 C 9.095138 4.958602 11.002269 2.426154 8.670745 30 C 10.003709 5.219998 12.171353 2.803583 9.704502 31 C 11.227634 6.625271 13.442006 4.232497 10.777982 32 H 4.949322 4.213000 4.839759 5.688345 6.038053 33 H 3.201250 3.825265 6.132859 4.645025 3.870572 34 H 2.647806 4.607899 5.110943 6.047211 4.137262 35 H 6.405305 4.866560 5.734304 4.896562 6.523021 36 H 6.152445 5.780685 4.321941 6.396367 6.579980 37 H 7.008546 4.632705 5.936068 5.357789 7.591881 38 H 3.678724 5.670399 5.129835 5.621458 3.142203 39 H 4.691802 7.284387 3.373665 7.428693 4.286340 40 H 5.045820 8.512328 2.162479 9.984705 6.327350 41 H 5.781858 9.438573 2.145062 9.846778 5.547300 42 H 1.081159 6.943680 5.168479 8.197917 3.149533 43 H 7.613170 1.080622 9.823962 2.948922 8.471219 44 H 3.135537 8.483211 6.223119 8.494800 1.081424 45 H 9.016627 2.732670 11.352778 2.165018 9.442252 46 H 7.353234 4.039889 8.862672 2.146716 7.014010 47 H 10.746615 5.072575 13.204200 3.408813 10.791505 48 H 9.416195 5.900276 11.155530 3.409577 8.763959 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140965 8.076902 7.520175 8.393514 33 H 5.727315 4.951724 6.827944 6.189567 7.032407 34 H 7.076061 6.504476 8.294647 7.811332 8.625093 35 H 6.233214 4.686442 7.173818 5.873122 7.024612 36 H 7.689885 6.364712 8.749185 7.605096 8.717526 37 H 6.515952 5.551631 7.614035 6.803216 7.744573 38 H 6.946678 5.273881 7.800524 6.349332 7.545193 39 H 8.816283 7.031303 9.703134 8.107496 9.392807 40 H 11.152200 10.244754 12.389575 11.576158 12.589713 41 H 11.226823 9.501258 12.161820 10.581841 11.873466 42 H 9.178201 8.513806 10.292376 9.702691 10.536471 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616574 8.142268 10.323966 8.960395 10.027087 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349500 3.256752 0.000000 34 H 9.985995 2.608696 1.779508 0.000000 35 H 8.266601 3.059483 4.256096 4.744455 0.000000 36 H 9.996930 2.498634 4.714383 4.530201 1.776284 37 H 9.054082 2.475974 4.852739 4.878191 1.774342 38 H 8.712012 4.034417 2.594931 3.459951 3.484897 39 H 10.541860 4.311104 4.529482 4.582908 3.539242 40 H 13.947519 4.494089 6.149524 4.651344 6.448843 41 H 13.018725 5.798431 6.603175 6.119731 5.557042 42 H 11.806646 4.913068 3.585197 2.548467 6.841002 43 H 6.636062 5.145941 4.666832 5.390123 5.922847 44 H 11.003024 6.969289 4.764968 5.189423 7.118213 45 H 4.581693 6.841632 5.921471 7.089539 6.700846 46 H 4.598290 5.573135 4.474285 6.004380 3.824951 47 H 2.675034 8.954896 7.711451 9.130693 8.194657 48 H 2.675931 8.049134 6.686493 8.339383 6.087648 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985387 4.818030 0.000000 39 H 3.156928 4.701298 2.419882 0.000000 40 H 4.946963 6.144646 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419384 7.185852 4.509529 5.359273 4.685727 43 H 6.815903 5.592979 6.665700 8.345522 9.351614 44 H 7.263748 8.337788 3.666703 4.672418 7.145977 45 H 8.002535 6.731879 7.467789 9.319663 11.188628 46 H 5.531354 4.935367 4.372016 6.015893 9.490361 47 H 9.736090 8.529796 8.827676 10.759603 13.291313 48 H 7.849307 7.213660 6.441277 8.084044 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242436 0.000000 43 H 10.483952 7.607971 0.000000 44 H 5.816732 4.166479 9.292103 0.000000 45 H 11.664038 9.214901 2.259815 10.086304 0.000000 46 H 8.483749 7.969141 4.792888 7.401133 4.297256 47 H 13.212230 11.100642 4.707229 11.247412 2.453508 48 H 10.526895 10.113280 6.344819 8.934407 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892363675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 905. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000551 -0.000002585 -0.000001725 2 9 0.000000342 -0.000001896 -0.000000359 3 9 -0.000000240 0.000001220 0.000000250 4 8 -0.000000253 0.000001210 0.000000532 5 7 -0.000000021 -0.000000761 0.000002597 6 7 0.000000078 -0.000000238 -0.000001261 7 7 -0.000000096 0.000000328 0.000003199 8 7 0.000000005 -0.000000939 0.000004607 9 7 -0.000000334 0.000001884 -0.000000539 10 6 -0.000000047 0.000000115 0.000000146 11 6 0.000000092 -0.000000354 -0.000001350 12 6 0.000000190 -0.000001098 0.000001180 13 6 -0.000000097 0.000000357 0.000000239 14 6 -0.000000116 0.000000925 -0.000002307 15 6 0.000000184 -0.000000854 -0.000001429 16 6 0.000000132 -0.000000561 -0.000000195 17 6 -0.000000272 0.000001664 0.000000528 18 6 0.000000274 -0.000001015 -0.000001365 19 6 0.000000077 -0.000000359 -0.000000071 20 6 -0.000000366 0.000001984 0.000000478 21 6 0.000000189 -0.000001496 0.000003345 22 6 0.000000444 -0.000002348 -0.000001691 23 6 -0.000000194 0.000000923 0.000000328 24 6 0.000000088 -0.000000408 -0.000001221 25 6 -0.000000146 0.000000310 0.000004319 26 6 0.000000225 -0.000001145 -0.000001443 27 6 -0.000000157 0.000000918 -0.000000773 28 6 0.000000144 -0.000000554 -0.000001288 29 6 -0.000000283 0.000001533 -0.000000618 30 6 -0.000000108 0.000000787 -0.000000856 31 6 -0.000000215 0.000001420 -0.000000686 32 1 0.000000257 -0.000001117 -0.000001657 33 1 0.000000193 -0.000001209 0.000001201 34 1 0.000000359 -0.000002002 0.000000814 35 1 -0.000000255 0.000001683 -0.000002019 36 1 -0.000000164 0.000001302 -0.000002287 37 1 -0.000000008 0.000000577 -0.000003361 38 1 -0.000000288 0.000001288 0.000001519 39 1 -0.000000467 0.000002463 0.000000660 40 1 0.000000228 -0.000001150 -0.000000278 41 1 -0.000000576 0.000002988 0.000000716 42 1 0.000000378 -0.000002421 0.000003015 43 1 0.000000622 -0.000003175 -0.000001859 44 1 -0.000000333 0.000001058 0.000005134 45 1 0.000000455 -0.000002183 -0.000001803 46 1 -0.000000261 0.000001501 -0.000000602 47 1 0.000000255 -0.000001138 -0.000001473 48 1 -0.000000466 0.000002571 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005134 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000021 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 20 101 DE= 6.64D-11 DEPred=-4.29D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00058 0.00190 0.00269 0.00337 0.00499 Eigenvalues --- 0.00565 0.00973 0.01267 0.01496 0.01527 Eigenvalues --- 0.01802 0.01930 0.01976 0.02057 0.02064 Eigenvalues --- 0.02125 0.02134 0.02160 0.02162 0.02178 Eigenvalues --- 0.02185 0.02191 0.02203 0.02226 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02468 Eigenvalues --- 0.02506 0.02718 0.02909 0.03882 0.04405 Eigenvalues --- 0.04878 0.05001 0.05439 0.05602 0.05683 Eigenvalues --- 0.05733 0.05907 0.06140 0.06658 0.06967 Eigenvalues --- 0.07454 0.08194 0.08522 0.09328 0.12299 Eigenvalues --- 0.14549 0.14863 0.15656 0.15970 0.15995 Eigenvalues --- 0.16001 0.16004 0.16004 0.16009 0.16010 Eigenvalues --- 0.16018 0.16099 0.16127 0.16871 0.17438 Eigenvalues --- 0.17818 0.18835 0.20316 0.21892 0.22071 Eigenvalues --- 0.22682 0.22835 0.23366 0.23871 0.24121 Eigenvalues --- 0.24171 0.24651 0.24789 0.24948 0.25013 Eigenvalues --- 0.25171 0.25812 0.25867 0.26313 0.26932 Eigenvalues --- 0.27840 0.28439 0.29190 0.29593 0.31041 Eigenvalues --- 0.32445 0.32881 0.33718 0.34442 0.34487 Eigenvalues --- 0.34504 0.34565 0.34848 0.34956 0.35354 Eigenvalues --- 0.35400 0.35438 0.35453 0.35479 0.35540 Eigenvalues --- 0.35582 0.35668 0.35721 0.36015 0.36089 Eigenvalues --- 0.36351 0.41190 0.41961 0.42330 0.42449 Eigenvalues --- 0.42946 0.44002 0.45037 0.45681 0.46384 Eigenvalues --- 0.46524 0.46725 0.47311 0.47543 0.47571 Eigenvalues --- 0.47743 0.48855 0.49322 0.50301 0.52304 Eigenvalues --- 0.53063 0.54003 0.55884 0.56707 0.61165 Eigenvalues --- 0.64029 0.66243 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.07360027D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.79523293D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30839 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 -0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 -0.00000 0.00000 0.00000 0.00000 3.12084 D3 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D4 3.13371 0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 -0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D9 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 -0.98498 D11 1.10104 -0.00000 0.00000 -0.00001 -0.00001 1.10104 D12 -3.12288 -0.00000 0.00000 -0.00001 -0.00001 -3.12288 D13 2.12111 -0.00000 0.00000 -0.00001 -0.00001 2.12110 D14 -2.07606 -0.00000 0.00000 -0.00001 -0.00001 -2.07607 D15 -0.01680 -0.00000 0.00000 -0.00001 -0.00001 -0.01681 D16 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11348 0.00000 0.00000 0.00000 0.00000 -3.11348 D19 0.03504 -0.00000 0.00000 0.00000 0.00000 0.03504 D20 -0.00705 0.00000 0.00000 -0.00000 -0.00000 -0.00705 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 -0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13434 D24 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 -0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 0.00000 0.00000 -0.00001 -0.00001 -0.91719 D31 1.25163 -0.00000 0.00000 -0.00001 -0.00001 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00001 -0.00001 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00001 -0.00001 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00001 -0.00001 -0.81860 D35 1.22981 -0.00000 0.00000 -0.00001 -0.00001 1.22980 D36 1.17902 -0.00000 0.00000 -0.00001 -0.00001 1.17901 D37 -2.93536 -0.00000 0.00000 -0.00001 -0.00001 -2.93537 D38 -0.88696 -0.00000 0.00000 -0.00001 -0.00001 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 -0.00000 0.00000 -0.00000 -0.00000 -3.09521 D49 0.05236 -0.00000 0.00000 -0.00000 -0.00000 0.05236 D50 1.12805 -0.00000 0.00000 -0.00000 -0.00000 1.12805 D51 -2.00756 -0.00000 0.00000 -0.00000 -0.00000 -2.00756 D52 -0.98448 0.00000 0.00000 -0.00000 -0.00000 -0.98448 D53 2.16309 0.00000 0.00000 -0.00000 -0.00000 2.16309 D54 1.12694 0.00000 0.00000 -0.00000 -0.00000 1.12693 D55 -0.97573 0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 -0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 -0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93478 -0.00000 0.00000 -0.00002 -0.00002 1.93476 D64 -1.23769 -0.00000 0.00000 -0.00002 -0.00002 -1.23771 D65 -2.16756 -0.00000 0.00000 -0.00002 -0.00002 -2.16758 D66 0.94316 -0.00000 0.00000 -0.00002 -0.00002 0.94313 D67 -0.10331 -0.00000 0.00000 -0.00002 -0.00002 -0.10333 D68 3.00741 -0.00000 0.00000 -0.00002 -0.00002 3.00738 D69 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00019 D70 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D72 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D78 0.00311 0.00000 0.00000 -0.00000 -0.00000 0.00311 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D88 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05426 0.00000 0.00000 -0.00002 -0.00002 -3.05428 D90 0.08792 -0.00000 0.00000 -0.00003 -0.00003 0.08789 D91 0.09130 -0.00000 0.00000 -0.00003 -0.00003 0.09127 D92 -3.04971 -0.00000 0.00000 -0.00003 -0.00003 -3.04974 D93 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 0.00000 -0.00000 -0.00000 0.01134 D103 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000039 0.000004 NO Predicted change in Energy=-6.649342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718938 2.571742 2 9 0 -3.568847 -1.114883 1.743974 3 9 0 -7.012110 -1.112381 -1.424099 4 8 0 -0.871094 0.270629 -1.266932 5 7 0 -2.118261 2.042417 0.710898 6 7 0 1.546822 -1.022794 0.238436 7 7 0 -1.809872 2.736469 -0.406714 8 7 0 -3.471587 3.764265 0.718472 9 7 0 8.643718 0.965823 -1.664679 10 6 0 -1.558203 -0.216461 -0.142137 11 6 0 -0.888700 -1.568567 0.262967 12 6 0 -1.428092 0.804231 1.013353 13 6 0 -3.036804 -0.461675 -0.473978 14 6 0 -0.805893 -2.525810 -0.929199 15 6 0 0.475540 -1.388859 0.874221 16 6 0 -3.968699 -0.894946 0.470481 17 6 0 -3.518002 -0.261947 -1.770237 18 6 0 2.648910 -0.973425 1.062965 19 6 0 -5.305005 -1.120580 0.183574 20 6 0 -4.850689 -0.475116 -2.109723 21 6 0 -3.110369 2.667016 1.365005 22 6 0 2.401549 -1.319427 2.369137 23 6 0 -5.723643 -0.901302 -1.120660 24 6 0 3.943676 -0.566210 0.497770 25 6 0 -2.651677 3.756999 -0.358208 26 6 0 5.123770 -0.594138 1.256831 27 6 0 4.009828 -0.135969 -0.835972 28 6 0 6.332515 -0.201096 0.706609 29 6 0 5.213795 0.258786 -1.397593 30 6 0 6.385046 0.229440 -0.627720 31 6 0 7.630021 0.635266 -1.199684 32 1 0 -1.532174 -2.011894 1.029107 33 1 0 -0.368568 1.026919 1.163436 34 1 0 -1.846979 0.412231 1.940035 35 1 0 -0.149321 -2.116065 -1.698034 36 1 0 -1.796403 -2.689584 -1.361308 37 1 0 -0.407153 -3.491239 -0.606839 38 1 0 -1.060919 1.227229 -1.329392 39 1 0 -2.812349 0.062984 -2.526410 40 1 0 -5.990988 -1.455130 0.952530 41 1 0 -5.211072 -0.316722 -3.119867 42 1 0 -3.525323 2.297351 2.292402 43 1 0 3.084629 -1.357215 3.205628 44 1 0 -2.664909 4.518226 -1.126216 45 1 0 5.105336 -0.931605 2.287836 46 1 0 3.098907 -0.115182 -1.423513 47 1 0 7.238913 -0.227590 1.301980 48 1 0 5.253840 0.591284 -2.429497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749942 4.678969 0.000000 4 O 4.617015 4.273531 6.296785 0.000000 5 N 5.082201 3.624913 6.201670 2.933678 0.000000 6 N 2.562475 5.333404 8.719367 3.128162 4.801206 7 N 5.938606 4.748933 6.550725 2.775183 1.351247 8 N 7.163040 4.986703 6.395904 4.786427 2.190048 9 N 9.353605 12.848930 15.794992 9.548463 11.073509 10 C 3.865668 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678648 2.966419 6.387161 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419782 2.918584 14 C 3.914553 4.095178 6.384343 2.817515 5.028014 15 C 1.750722 4.145914 7.837322 3.025205 4.304433 16 C 5.229348 1.352789 3.591526 3.737957 3.479945 17 C 6.259275 3.616596 3.612733 2.746466 3.664068 18 C 2.538468 6.256540 9.976979 4.400741 5.652007 19 C 6.534991 2.334335 2.344971 4.868161 4.520835 20 C 7.403645 4.111375 2.355404 4.135651 4.664766 21 C 5.965196 3.828392 6.106269 4.205248 1.342482 22 C 1.712683 6.006521 10.151280 5.143877 5.872004 23 C 7.496052 3.590946 1.340439 4.994202 5.001886 24 C 3.979873 7.634924 11.136477 5.195814 6.602835 25 C 7.080367 5.384757 6.622715 4.018835 2.089812 26 C 4.705028 8.721816 12.439274 6.561676 7.726350 27 C 4.975407 8.065402 11.080721 4.916752 6.685182 28 C 6.079800 9.997405 13.544348 7.483940 8.743511 29 C 6.293331 9.428214 12.302583 6.086303 7.834930 30 C 6.767834 10.320472 13.487717 7.284357 8.796876 31 C 8.192770 11.710798 14.747767 8.509197 10.032916 32 H 2.768926 2.337456 6.071000 3.304351 4.108795 33 H 3.281900 3.894371 7.443695 2.594454 2.073030 34 H 3.417216 2.309837 6.349836 3.355151 2.059582 35 H 4.381182 4.954084 6.941203 2.530437 5.193520 36 H 4.784087 3.906919 5.449322 3.102896 5.175854 37 H 3.818367 4.601054 7.067696 3.847416 5.940174 38 H 5.212743 4.606600 6.395265 0.977250 2.438296 39 H 6.468844 4.493978 4.498285 2.323332 3.857470 40 H 6.936277 2.570782 2.609316 5.841025 5.223910 41 H 8.359243 5.195278 2.598546 4.755393 5.459467 42 H 5.871460 3.456300 6.131585 4.880716 2.132128 43 H 2.447494 6.816443 11.110286 6.188813 6.697107 44 H 8.014260 6.386471 7.119735 4.612987 3.131045 45 H 4.436514 8.693149 12.674527 7.056873 7.969435 46 H 4.904955 7.449250 10.160072 3.991776 6.035709 47 H 6.779534 10.853125 14.536368 8.521721 9.646710 48 H 7.116724 9.908011 12.424445 6.242531 8.143448 6 7 8 9 10 6 N 0.000000 7 N 5.080913 0.000000 8 N 6.952036 2.254707 0.000000 9 N 7.611989 10.676854 12.660620 0.000000 10 C 3.230509 2.975421 4.499763 10.382443 0.000000 11 C 2.496044 4.453130 5.942886 10.050171 1.562221 12 C 3.576120 2.428145 3.608965 10.423019 1.547222 13 C 4.672475 3.426078 4.412431 11.827515 1.535093 14 C 3.026169 5.382615 7.027503 10.100871 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521880 4.314762 4.692214 12.926501 2.578009 17 C 5.501464 3.710444 4.733520 12.223993 2.548253 18 C 1.377274 5.983645 7.747572 6.865744 4.441291 19 C 6.852744 5.238436 5.244926 14.224485 3.868080 20 C 6.836809 4.739313 5.279486 13.578416 3.844315 21 C 6.047585 2.198887 1.323797 12.256900 3.604876 22 C 2.314830 6.472381 7.941181 7.775520 4.816915 23 C 7.397402 5.390797 5.497425 14.498385 4.333290 24 C 2.453697 6.695453 8.589985 5.395712 5.549998 25 C 6.389821 1.323809 1.353345 11.708266 4.126834 26 C 3.743719 7.869925 9.652236 4.833087 6.837288 27 C 2.829701 6.504158 8.579027 4.834629 5.611671 28 C 4.878240 8.727385 10.575663 3.510892 7.936248 29 C 4.214942 7.513498 9.602186 3.512208 6.903766 30 C 5.072153 8.572673 10.557483 2.592130 7.970560 31 C 6.467044 9.703373 11.692547 1.163215 9.288019 32 H 3.329219 4.968466 6.100970 10.939473 2.143845 33 H 2.953924 2.732268 4.161705 9.445807 2.160034 34 H 4.058648 3.303134 3.920166 11.106536 2.194103 35 H 2.796794 5.288858 7.173230 9.317547 2.830947 36 H 4.063806 5.509399 6.984547 11.065720 2.767572 37 H 3.259712 6.386862 7.986836 10.144096 3.502147 38 H 3.784310 1.920955 4.054827 9.713945 1.934193 39 H 5.275003 3.556063 4.966219 11.523852 2.708455 40 H 7.583893 6.074436 5.800367 15.062716 4.730981 41 H 7.579306 5.315198 5.866269 13.989914 4.713850 42 H 6.400687 3.228130 2.152204 12.865341 4.014448 43 H 3.358707 7.332353 8.683287 7.747249 5.836501 44 H 7.092521 2.103195 2.149898 11.865687 4.960894 45 H 4.107478 8.278615 9.903419 5.634070 7.128741 46 H 2.448429 5.767313 7.925251 5.654349 4.831237 47 H 5.844944 9.673975 11.445094 3.492675 8.914866 48 H 4.844079 7.654378 9.803601 3.495211 7.231072 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823894 4.489791 17 C 3.571331 3.640444 1.397044 3.631523 4.920516 18 C 3.675442 4.447974 5.911973 4.279519 2.220753 19 C 4.439678 4.407253 2.451788 4.843030 5.827836 20 C 4.745804 4.806714 2.442544 4.686081 6.173133 21 C 4.908204 2.534498 3.629873 6.126943 5.435967 22 C 3.914558 4.584128 6.196348 4.756267 2.439079 23 C 5.073100 5.090639 2.798316 5.182658 6.530478 24 C 4.940820 5.567748 7.048569 5.332418 3.584192 25 C 5.644077 3.478100 4.237799 6.573176 6.146400 26 C 6.171472 6.703851 8.343154 6.608403 4.731174 27 C 5.220688 5.820220 7.063438 5.376914 4.121369 28 C 7.362930 7.831462 9.447001 7.683556 5.978547 29 C 6.583094 7.086948 8.333338 6.649062 5.506990 30 C 7.545432 8.004289 9.448415 7.706615 6.308485 31 C 8.919912 9.326065 10.747609 9.012781 7.719117 32 H 1.094335 2.818092 2.631797 2.150944 2.107862 33 H 2.796056 1.093026 3.466485 4.146355 2.575296 34 H 2.766662 1.089895 2.829639 4.236561 3.126337 35 H 2.166094 4.185093 3.545826 1.090911 2.745137 36 H 2.172297 4.240449 2.699912 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782921 3.749738 39 H 3.760719 3.872406 2.130288 3.644009 4.947965 40 H 5.149923 5.091997 3.427693 5.618938 6.467342 41 H 5.629706 5.714103 3.427708 5.393023 7.031343 42 H 5.100559 2.874674 3.937478 6.406005 5.621947 43 H 4.948865 5.462835 7.198155 5.796428 3.499114 44 H 6.491055 4.461079 5.036183 7.287881 6.982681 45 H 6.358796 6.879180 8.610627 6.916172 4.862345 46 H 4.567007 5.222773 6.218410 4.615511 3.712666 47 H 8.302762 8.732980 10.430685 8.659035 6.875662 48 H 7.045929 7.519759 8.582981 6.977646 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644543 6.823785 0.000000 19 C 1.385258 2.783524 8.003733 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771535 4.309841 6.820069 4.534103 4.997544 22 C 6.660716 7.300259 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919248 7.804683 1.470268 9.270606 9.173231 25 C 4.905289 4.346984 7.245197 5.578929 5.080774 26 C 9.131365 9.162626 2.511249 10.497064 10.527948 27 C 8.120330 7.586630 2.481812 9.422051 8.958026 28 C 10.327255 10.157320 3.780532 11.685498 11.535634 29 C 9.441345 8.755245 3.761825 10.726038 10.116303 30 C 10.472360 9.980841 4.273642 11.795679 11.354932 31 C 11.817838 11.198614 5.702537 13.126739 12.563011 32 H 2.737935 3.852552 4.308252 3.967823 4.819386 33 H 4.139407 4.492944 3.621691 5.471772 5.749703 34 H 2.893095 4.124676 4.785636 4.170444 5.119590 35 H 4.558644 3.845905 4.093756 5.577859 4.996505 36 H 3.360811 3.004089 5.346317 4.142309 3.846122 37 H 4.537176 4.632408 4.297342 5.498520 5.576797 38 H 4.024717 2.906758 4.932452 5.080702 4.227203 39 H 3.352034 1.084124 6.616880 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165869 8.927859 3.401138 1.084138 42 H 3.702261 4.801572 7.094410 4.392798 5.368601 43 H 7.579192 8.339879 2.219944 8.920468 9.591680 44 H 5.792386 4.898222 7.949051 6.362530 5.538808 45 H 9.254309 9.553971 2.745193 10.622562 10.893546 46 H 7.358417 6.627612 2.668642 8.615062 7.987272 47 H 11.258211 11.187087 4.656342 12.625297 12.564213 48 H 9.781308 8.837864 4.629392 11.011259 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073522 8.852811 0.000000 24 C 7.808033 2.539194 9.807581 0.000000 25 C 2.089958 7.664438 5.631880 7.932308 0.000000 26 C 8.857080 3.028821 11.109148 1.403416 9.055293 27 C 7.962301 3.776223 9.767663 1.402980 7.730402 28 C 9.890784 4.412160 12.213932 2.425587 9.875022 29 C 9.095231 4.958603 11.002275 2.426154 8.670841 30 C 10.003781 5.219999 12.171357 2.803583 9.704571 31 C 11.227716 6.625272 13.442010 4.232498 10.778062 32 H 4.949316 4.213000 4.839765 5.688344 6.038051 33 H 3.201253 3.825259 6.132859 4.645063 3.870572 34 H 2.647805 4.607902 5.110944 6.047244 4.137262 35 H 6.405300 4.866565 5.734289 4.896553 6.523021 36 H 6.152434 5.780688 4.321930 6.396357 6.579980 37 H 7.008541 4.632711 5.936063 5.357767 7.591881 38 H 3.678723 5.670385 5.129834 5.621469 3.142204 39 H 4.691791 7.284379 3.373665 7.428689 4.286334 40 H 5.045809 8.512337 2.162479 9.984715 6.327347 41 H 5.781844 9.438569 2.145062 9.846774 5.547293 42 H 1.081159 6.943687 5.168460 8.197965 3.149533 43 H 7.613168 1.080622 9.823965 2.948923 8.471205 44 H 3.135537 8.483200 6.223116 8.494834 1.081424 45 H 9.016623 2.732669 11.352777 2.165018 9.442236 46 H 7.353337 4.039890 8.862680 2.146716 7.014120 47 H 10.746643 5.072575 13.204201 3.408813 10.791522 48 H 9.416310 5.900277 11.155537 3.409577 8.764086 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140961 8.076901 7.520171 8.393512 33 H 5.727331 4.951797 6.827974 6.189643 7.032462 34 H 7.076079 6.504532 8.294675 7.811392 8.625139 35 H 6.233215 4.686411 7.173814 5.873091 7.024594 36 H 7.689885 6.364687 8.749180 7.605069 8.717509 37 H 6.515947 5.551581 7.614020 6.803164 7.744537 38 H 6.946676 5.273922 7.800531 6.349376 7.545219 39 H 8.816275 7.031305 9.703127 8.107500 9.392806 40 H 11.152208 10.244767 12.389584 11.576172 12.589726 41 H 11.226816 9.501255 12.161812 10.581838 11.873460 42 H 9.178231 8.513887 10.292422 9.702783 10.536546 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616584 8.142351 10.323995 8.960494 10.027157 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793916 0.000000 33 H 8.349560 3.256748 0.000000 34 H 9.986046 2.608692 1.779507 0.000000 35 H 8.266579 3.059483 4.256105 4.744457 0.000000 36 H 9.996910 2.498633 4.714386 4.530197 1.776284 37 H 9.054042 2.475975 4.852742 4.878190 1.774341 38 H 8.712043 4.034417 2.594931 3.459952 3.484899 39 H 10.541859 4.311110 4.529481 4.582908 3.539234 40 H 13.947533 4.494093 6.149525 4.651345 6.448829 41 H 13.018719 5.798439 6.603174 6.119731 5.557029 42 H 11.806731 4.913059 3.585201 2.548466 6.840995 43 H 6.636064 5.145942 4.666820 5.390122 5.922853 44 H 11.003106 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921463 7.089538 6.700860 46 H 4.598289 5.573130 4.474380 6.004449 3.824903 47 H 2.675034 8.954896 7.711469 9.130713 8.194658 48 H 2.675932 8.049129 6.686585 8.339455 6.087604 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818031 0.000000 39 H 3.156935 4.701300 2.419880 0.000000 40 H 4.946946 6.144639 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776332 2.500048 4.299845 42 H 6.419367 7.185844 4.509527 5.359260 4.685709 43 H 6.815907 5.592987 6.665683 8.345512 9.351624 44 H 7.263752 8.337790 3.666705 4.672415 7.145976 45 H 8.002546 6.731895 7.467771 9.319651 11.188634 46 H 5.531317 4.935299 4.372080 6.015901 9.490376 47 H 9.736090 8.529790 8.827674 10.759594 13.291322 48 H 7.849270 7.213593 6.441339 8.084052 11.919399 41 42 43 44 45 41 H 0.000000 42 H 6.242418 0.000000 43 H 10.483948 7.607976 0.000000 44 H 5.816727 4.166479 9.292086 0.000000 45 H 11.664031 9.214904 2.259811 10.086283 0.000000 46 H 8.483748 7.969238 4.792891 7.401245 4.297257 47 H 13.212221 11.100677 4.707229 11.247425 2.453507 48 H 10.526893 10.113392 6.344822 8.934539 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740147 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3885423233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2577 206. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000002599 -0.000001938 2 9 0.000000402 -0.000001853 -0.000000385 3 9 -0.000000136 0.000001236 0.000000328 4 8 -0.000000293 0.000001276 0.000000545 5 7 0.000000306 -0.000000834 0.000002273 6 7 0.000000114 -0.000000208 -0.000001198 7 7 -0.000000334 0.000000434 0.000003218 8 7 -0.000000018 -0.000000576 0.000004395 9 7 -0.000000362 0.000001905 -0.000000516 10 6 0.000000116 0.000000050 0.000000119 11 6 0.000000142 -0.000000250 -0.000001297 12 6 0.000000108 -0.000001015 0.000001198 13 6 0.000000059 0.000000418 0.000000079 14 6 -0.000000053 0.000000864 -0.000002305 15 6 0.000000174 -0.000000973 -0.000001263 16 6 0.000000003 -0.000000719 0.000000174 17 6 -0.000000438 0.000001676 0.000000332 18 6 0.000000108 -0.000000981 -0.000001483 19 6 0.000000086 -0.000000347 -0.000000004 20 6 -0.000000390 0.000001945 0.000000593 21 6 0.000000148 -0.000001500 0.000003502 22 6 0.000000590 -0.000002351 -0.000001692 23 6 -0.000000250 0.000001003 -0.000000037 24 6 0.000000163 -0.000000433 -0.000001188 25 6 -0.000000035 0.000000037 0.000004404 26 6 0.000000173 -0.000001182 -0.000001477 27 6 -0.000000169 0.000000926 -0.000000722 28 6 0.000000153 -0.000000630 -0.000001107 29 6 -0.000000429 0.000001554 -0.000000729 30 6 -0.000000268 0.000000755 -0.000000813 31 6 0.000000071 0.000001500 -0.000000816 32 1 0.000000203 -0.000001085 -0.000001661 33 1 0.000000157 -0.000001207 0.000001180 34 1 0.000000335 -0.000002086 0.000000900 35 1 -0.000000263 0.000001693 -0.000002012 36 1 -0.000000209 0.000001294 -0.000002322 37 1 -0.000000021 0.000000585 -0.000003353 38 1 -0.000000243 0.000001278 0.000001534 39 1 -0.000000477 0.000002427 0.000000700 40 1 0.000000171 -0.000001148 -0.000000280 41 1 -0.000000538 0.000002974 0.000000781 42 1 0.000000313 -0.000002494 0.000003185 43 1 0.000000646 -0.000003182 -0.000001819 44 1 -0.000000339 0.000001018 0.000005158 45 1 0.000000449 -0.000002205 -0.000001805 46 1 -0.000000247 0.000001525 -0.000000584 47 1 0.000000281 -0.000001135 -0.000001500 48 1 -0.000000433 0.000002620 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000062 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 20 102 DE= -8.64D-12 DEPred=-6.65D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00060 0.00251 0.00288 0.00341 0.00485 Eigenvalues --- 0.00560 0.00970 0.01259 0.01496 0.01525 Eigenvalues --- 0.01804 0.01925 0.01974 0.02057 0.02065 Eigenvalues --- 0.02125 0.02134 0.02158 0.02163 0.02179 Eigenvalues --- 0.02186 0.02191 0.02202 0.02225 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02470 Eigenvalues --- 0.02507 0.02723 0.02907 0.03870 0.04411 Eigenvalues --- 0.04810 0.04998 0.05438 0.05598 0.05683 Eigenvalues --- 0.05732 0.05906 0.06136 0.06650 0.06969 Eigenvalues --- 0.07451 0.08176 0.08515 0.09320 0.12161 Eigenvalues --- 0.14181 0.14739 0.15653 0.15969 0.15991 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16010 Eigenvalues --- 0.16020 0.16099 0.16121 0.16876 0.17454 Eigenvalues --- 0.17795 0.18813 0.20249 0.21842 0.22071 Eigenvalues --- 0.22668 0.22733 0.23340 0.23782 0.24136 Eigenvalues --- 0.24161 0.24646 0.24802 0.24948 0.25010 Eigenvalues --- 0.25155 0.25808 0.25868 0.26256 0.26913 Eigenvalues --- 0.27842 0.28394 0.29215 0.29595 0.30903 Eigenvalues --- 0.32305 0.32858 0.33743 0.34442 0.34492 Eigenvalues --- 0.34501 0.34563 0.34845 0.34970 0.35323 Eigenvalues --- 0.35399 0.35435 0.35444 0.35480 0.35537 Eigenvalues --- 0.35580 0.35651 0.35704 0.36007 0.36130 Eigenvalues --- 0.36335 0.41147 0.41856 0.42317 0.42399 Eigenvalues --- 0.42935 0.43764 0.45048 0.45650 0.46391 Eigenvalues --- 0.46620 0.46740 0.47297 0.47497 0.47575 Eigenvalues --- 0.47716 0.48846 0.49314 0.50274 0.52100 Eigenvalues --- 0.53037 0.53942 0.55784 0.56679 0.61223 Eigenvalues --- 0.63987 0.66294 1.26124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.38992752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11905 0.88095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 0.00000 -0.00000 1.91952 A19 1.90036 0.00000 -0.00000 0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 0.00000 1.94729 A22 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89654 0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.251382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718955 2.571742 2 9 0 -3.568845 -1.114871 1.743981 3 9 0 -7.012115 -1.112377 -1.424083 4 8 0 -0.871094 0.270614 -1.266940 5 7 0 -2.118249 2.042418 0.710883 6 7 0 1.546819 -1.022798 0.238439 7 7 0 -1.809861 2.736461 -0.406735 8 7 0 -3.471566 3.764274 0.718451 9 7 0 8.643707 0.965860 -1.664665 10 6 0 -1.558202 -0.216467 -0.142141 11 6 0 -0.888703 -1.568573 0.262970 12 6 0 -1.428085 0.804231 1.013343 13 6 0 -3.036805 -0.461679 -0.473976 14 6 0 -0.805899 -2.525823 -0.929192 15 6 0 0.475538 -1.388867 0.874223 16 6 0 -3.968699 -0.894940 0.470487 17 6 0 -3.518005 -0.261957 -1.770236 18 6 0 2.648908 -0.973433 1.062966 19 6 0 -5.305006 -1.120572 0.183585 20 6 0 -4.850694 -0.475124 -2.109717 21 6 0 -3.110351 2.667027 1.364989 22 6 0 2.401549 -1.319441 2.369137 23 6 0 -5.723647 -0.901300 -1.120650 24 6 0 3.943672 -0.566210 0.497773 25 6 0 -2.651661 3.756996 -0.358232 26 6 0 5.123772 -0.594174 1.256822 27 6 0 4.009816 -0.135927 -0.835956 28 6 0 6.332515 -0.201123 0.706603 29 6 0 5.213781 0.258838 -1.397574 30 6 0 6.385039 0.229458 -0.627712 31 6 0 7.630011 0.635294 -1.199673 32 1 0 -1.532179 -2.011895 1.029112 33 1 0 -0.368559 1.026915 1.163422 34 1 0 -1.846971 0.412238 1.940029 35 1 0 -0.149324 -2.116083 -1.698028 36 1 0 -1.796408 -2.689595 -1.361301 37 1 0 -0.407162 -3.491251 -0.606827 38 1 0 -1.060916 1.227214 -1.329405 39 1 0 -2.812352 0.062967 -2.526412 40 1 0 -5.990989 -1.455114 0.952545 41 1 0 -5.211078 -0.316734 -3.119862 42 1 0 -3.525304 2.297369 2.292390 43 1 0 3.084630 -1.357231 3.205627 44 1 0 -2.664891 4.518218 -1.126245 45 1 0 5.105345 -0.931678 2.287815 46 1 0 3.098890 -0.115113 -1.423488 47 1 0 7.238919 -0.227643 1.301965 48 1 0 5.253820 0.591371 -2.429467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082213 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333399 8.719366 3.128159 4.801195 7 N 5.938619 4.748933 6.550725 2.775182 1.351247 8 N 7.163052 4.986706 6.395910 4.786427 2.190048 9 N 9.353604 12.848919 15.794990 9.548455 11.073477 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678659 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384346 2.817514 5.028015 15 C 1.750722 4.145912 7.837322 3.025207 4.304432 16 C 5.229349 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256535 9.976978 4.400742 5.652000 19 C 6.534991 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828394 6.106274 4.205249 1.342482 22 C 1.712683 6.006519 10.151279 5.143882 5.872009 23 C 7.496052 3.590946 1.340439 4.994201 5.001887 24 C 3.979873 7.634917 11.136476 5.195811 6.602821 25 C 7.080380 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721814 12.439275 6.561681 7.726354 27 C 4.975406 8.065389 11.080718 4.916737 6.685139 28 C 6.079799 9.997401 13.544348 7.483943 8.743507 29 C 6.293331 9.428200 12.302580 6.086289 7.834885 30 C 6.767833 10.320462 13.487715 7.284351 8.796850 31 C 8.192769 11.710788 14.747765 8.509190 10.032886 32 H 2.768925 2.337455 6.070997 3.304351 4.108796 33 H 3.281913 3.894371 7.443695 2.594455 2.073030 34 H 3.417226 2.309836 6.349836 3.355151 2.059582 35 H 4.381177 4.954086 6.941208 2.530437 5.193520 36 H 4.784083 3.906924 5.449326 3.102893 5.175854 37 H 3.818357 4.601056 7.067698 3.847416 5.940174 38 H 5.212752 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936276 2.570782 2.609316 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871471 3.456304 6.131590 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188819 6.697112 44 H 8.014273 6.386472 7.119738 4.612986 3.131045 45 H 4.436513 8.693151 12.674529 7.056884 7.969459 46 H 4.904955 7.449232 10.160067 3.991750 6.035646 47 H 6.779533 10.853124 14.536370 8.521727 9.646717 48 H 7.116723 9.907994 12.424440 6.242510 8.143386 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676820 12.660576 0.000000 10 C 3.230505 2.975421 4.499764 10.382433 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422995 1.547222 13 C 4.672472 3.426078 4.412434 11.827509 1.535093 14 C 3.026173 5.382614 7.027505 10.100882 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692217 12.926493 2.578010 17 C 5.501463 3.710445 4.733524 12.223990 2.548253 18 C 1.377274 5.983640 7.747564 6.865744 4.441289 19 C 6.852742 5.238436 5.244931 14.224479 3.868080 20 C 6.836808 4.739313 5.279491 13.578415 3.844316 21 C 6.047574 2.198887 1.323798 12.256861 3.604878 22 C 2.314830 6.472387 7.941184 7.775519 4.816918 23 C 7.397401 5.390797 5.497430 14.498382 4.333290 24 C 2.453697 6.695440 8.589967 5.395712 5.549993 25 C 6.389810 1.323809 1.353345 11.708225 4.126834 26 C 3.743717 7.869932 9.652240 4.833087 6.837290 27 C 2.829703 6.504113 8.578975 4.834629 5.611656 28 C 4.878240 8.727383 10.575657 3.510892 7.936247 29 C 4.214943 7.513450 9.602130 3.512208 6.903752 30 C 5.072153 8.572647 10.557449 2.592130 7.970552 31 C 6.467045 9.703342 11.692507 1.163215 9.288010 32 H 3.329219 4.968466 6.100972 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445779 2.160034 34 H 4.058638 3.303134 3.920167 11.106513 2.194103 35 H 2.796798 5.288856 7.173232 9.317558 2.830947 36 H 4.063809 5.509397 6.984550 11.065730 2.767572 37 H 3.259720 6.386861 7.986837 10.144116 3.502147 38 H 3.784305 1.920954 4.054826 9.713929 1.934193 39 H 5.275003 3.556064 4.966223 11.523850 2.708455 40 H 7.583890 6.074436 5.800371 15.062710 4.730981 41 H 7.579306 5.315198 5.866274 13.989915 4.713850 42 H 6.400676 3.228130 2.152204 12.865303 4.014450 43 H 3.358708 7.332361 8.683292 7.747247 5.836504 44 H 7.092511 2.103195 2.149898 11.865645 4.960894 45 H 4.107476 8.278642 9.903447 5.634071 7.128749 46 H 2.448432 5.767243 7.925177 5.654349 4.831214 47 H 5.844943 9.673985 11.445102 3.492674 8.914869 48 H 4.844081 7.654309 9.803523 3.495211 7.231052 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631524 4.920516 18 C 3.675442 4.447968 5.911972 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629876 6.126945 5.435966 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182661 6.530477 24 C 4.940820 5.567736 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171471 6.703853 8.343155 6.608398 4.731173 27 C 5.220689 5.820186 7.063427 5.376932 4.121370 28 C 7.362929 7.831458 9.447001 7.683555 5.978546 29 C 6.583096 7.086915 8.333328 6.649080 5.506990 30 C 7.545432 8.004269 9.448409 7.706623 6.308485 31 C 8.919913 9.326043 10.747602 9.012791 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644009 4.947966 40 H 5.149924 5.091997 3.427693 5.618942 6.467341 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937482 6.406008 5.621946 43 H 4.948865 5.462840 7.198157 5.796425 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358792 6.879198 8.610633 6.916157 4.862342 46 H 4.567010 5.222723 6.218394 4.615542 3.712668 47 H 8.302760 8.732984 10.430687 8.659028 6.875661 48 H 7.045932 7.519714 8.582967 6.977672 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771539 4.309845 6.820060 4.534107 4.997548 22 C 6.660715 7.300261 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804682 1.470268 9.270602 9.173231 25 C 4.905291 4.346986 7.245190 5.578931 5.080776 26 C 9.131364 9.162629 2.511249 10.497064 10.527950 27 C 8.120320 7.586623 2.481812 9.422043 8.958021 28 C 10.327253 10.157322 3.780532 11.685497 11.535636 29 C 9.441334 8.755238 3.761825 10.726030 10.116299 30 C 10.472354 9.980838 4.273642 11.795674 11.354931 31 C 11.817831 11.198611 5.702537 13.126734 12.563009 32 H 2.737934 3.852550 4.308252 3.967821 4.819384 33 H 4.139407 4.492945 3.621683 5.471772 5.749704 34 H 2.893094 4.124676 4.785629 4.170444 5.119590 35 H 4.558648 3.845908 4.093757 5.577864 4.996509 36 H 3.360815 3.004089 5.346318 4.142314 3.846123 37 H 4.537177 4.632408 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702266 4.801576 7.094400 4.392803 5.368606 43 H 7.579192 8.339882 2.219944 8.920467 9.591682 44 H 5.792388 4.898224 7.949046 6.362532 5.538810 45 H 9.254312 9.553977 2.745192 10.622564 10.893550 46 H 7.358402 6.627601 2.668642 8.615051 7.987264 47 H 11.258211 11.187091 4.656342 12.625297 12.564217 48 H 9.781294 8.837855 4.629392 11.011249 10.165670 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073527 8.852811 0.000000 24 C 7.808016 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631883 7.932293 0.000000 26 C 8.857083 3.028821 11.109149 1.403415 9.055299 27 C 7.962254 3.776222 9.767658 1.402980 7.730352 28 C 9.890777 4.412160 12.213932 2.425587 9.875019 29 C 9.095180 4.958602 11.002269 2.426154 8.670785 30 C 10.003751 5.219998 12.171354 2.803583 9.704539 31 C 11.227681 6.625271 13.442007 4.232498 10.778025 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201252 3.825263 6.132859 4.645048 3.870572 34 H 2.647805 4.607903 5.110944 6.047231 4.137262 35 H 6.405302 4.866562 5.734294 4.896556 6.523021 36 H 6.152438 5.780686 4.321934 6.396361 6.579980 37 H 7.008543 4.632707 5.936065 5.357775 7.591881 38 H 3.678723 5.670391 5.129835 5.621463 3.142204 39 H 4.691795 7.284382 3.373665 7.428689 4.286336 40 H 5.045813 8.512335 2.162479 9.984711 6.327349 41 H 5.781849 9.438571 2.145062 9.846774 5.547297 42 H 1.081159 6.943687 5.168466 8.197947 3.149533 43 H 7.613171 1.080622 9.823964 2.948922 8.471212 44 H 3.135537 8.483206 6.223118 8.494819 1.081424 45 H 9.016648 2.732670 11.352780 2.165018 9.442265 46 H 7.353270 4.039889 8.862672 2.146716 7.014045 47 H 10.746649 5.072575 13.204203 3.408813 10.791532 48 H 9.416241 5.900276 11.155529 3.409577 8.764007 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140964 8.076900 7.520173 8.393513 33 H 5.727335 4.951756 6.827969 6.189602 7.032438 34 H 7.076079 6.504501 8.294670 7.811360 8.625120 35 H 6.233209 4.686431 7.173811 5.873110 7.024602 36 H 7.689880 6.364703 8.749178 7.605086 8.717517 37 H 6.515940 5.551612 7.614020 6.803194 7.744553 38 H 6.946682 5.273895 7.800532 6.349348 7.545206 39 H 8.816279 7.031300 9.703130 8.107494 9.392805 40 H 11.152207 10.244759 12.389582 11.576164 12.589720 41 H 11.226819 9.501253 12.161815 10.581836 11.873460 42 H 9.178232 8.513842 10.292414 9.702734 10.536515 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616592 8.142299 10.323993 8.960436 10.027124 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349534 3.256749 0.000000 34 H 9.986024 2.608693 1.779508 0.000000 35 H 8.266589 3.059483 4.256102 4.744456 0.000000 36 H 9.996919 2.498633 4.714385 4.530198 1.776284 37 H 9.054060 2.475975 4.852741 4.878191 1.774342 38 H 8.712027 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311108 4.529481 4.582908 3.539237 40 H 13.947527 4.494092 6.149525 4.651345 6.448834 41 H 13.018720 5.798436 6.603174 6.119731 5.557033 42 H 11.806695 4.913062 3.585200 2.548466 6.840997 43 H 6.636062 5.145942 4.666826 5.390125 5.922850 44 H 11.003068 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921484 7.089553 6.700844 46 H 4.598290 5.573134 4.474320 6.004405 3.824938 47 H 2.675034 8.954895 7.711474 9.130715 8.194650 48 H 2.675932 8.049133 6.686532 8.339413 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156932 4.701299 2.419882 0.000000 40 H 4.946952 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419373 7.185847 4.509528 5.359264 4.685715 43 H 6.815905 5.592983 6.665690 8.345516 9.351621 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002532 6.731872 7.467788 9.319658 11.188635 46 H 5.531344 4.935346 4.372033 6.015890 9.490365 47 H 9.736083 8.529781 8.827682 10.759599 13.291322 48 H 7.849295 7.213635 6.441298 8.084043 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242423 0.000000 43 H 10.483950 7.607978 0.000000 44 H 5.816730 4.166479 9.292093 0.000000 45 H 11.664035 9.214926 2.259815 10.086314 0.000000 46 H 8.483743 7.969176 4.792888 7.401167 4.297256 47 H 13.212226 11.100681 4.707230 11.247437 2.453508 48 H 10.526889 10.113327 6.344819 8.934455 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888578392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3652 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000547 -0.000002582 -0.000001835 2 9 0.000000366 -0.000001867 -0.000000399 3 9 -0.000000242 0.000001218 0.000000267 4 8 -0.000000238 0.000001245 0.000000542 5 7 -0.000000015 -0.000000819 0.000002678 6 7 0.000000159 -0.000000194 -0.000001287 7 7 -0.000000083 0.000000279 0.000003149 8 7 0.000000047 -0.000000904 0.000004568 9 7 -0.000000340 0.000001895 -0.000000531 10 6 -0.000000065 0.000000042 0.000000142 11 6 0.000000038 -0.000000270 -0.000001358 12 6 0.000000154 -0.000001063 0.000001155 13 6 -0.000000109 0.000000359 0.000000188 14 6 -0.000000091 0.000000876 -0.000002312 15 6 0.000000149 -0.000000960 -0.000001285 16 6 0.000000088 -0.000000614 -0.000000134 17 6 -0.000000243 0.000001669 0.000000569 18 6 0.000000172 -0.000001019 -0.000001369 19 6 0.000000172 -0.000000348 0.000000013 20 6 -0.000000394 0.000001975 0.000000480 21 6 0.000000237 -0.000001458 0.000003294 22 6 0.000000488 -0.000002354 -0.000001678 23 6 -0.000000218 0.000000946 0.000000225 24 6 0.000000147 -0.000000414 -0.000001201 25 6 -0.000000256 0.000000374 0.000004383 26 6 0.000000234 -0.000001148 -0.000001458 27 6 -0.000000150 0.000000930 -0.000000786 28 6 0.000000139 -0.000000566 -0.000001242 29 6 -0.000000285 0.000001525 -0.000000648 30 6 -0.000000159 0.000000777 -0.000000855 31 6 -0.000000175 0.000001427 -0.000000705 32 1 0.000000256 -0.000001092 -0.000001663 33 1 0.000000195 -0.000001201 0.000001194 34 1 0.000000359 -0.000002038 0.000000845 35 1 -0.000000253 0.000001691 -0.000002018 36 1 -0.000000171 0.000001302 -0.000002296 37 1 -0.000000012 0.000000579 -0.000003357 38 1 -0.000000264 0.000001302 0.000001512 39 1 -0.000000481 0.000002451 0.000000663 40 1 0.000000196 -0.000001151 -0.000000294 41 1 -0.000000572 0.000002987 0.000000720 42 1 0.000000382 -0.000002431 0.000003017 43 1 0.000000623 -0.000003169 -0.000001856 44 1 -0.000000319 0.000001035 0.000005133 45 1 0.000000447 -0.000002172 -0.000001795 46 1 -0.000000259 0.000001493 -0.000000600 47 1 0.000000252 -0.000001117 -0.000001483 48 1 -0.000000452 0.000002571 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005133 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 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 20 103 DE= -2.36D-11 DEPred=-2.25D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00058 0.00187 0.00274 0.00338 0.00514 Eigenvalues --- 0.00578 0.00974 0.01274 0.01495 0.01521 Eigenvalues --- 0.01802 0.01936 0.01978 0.02057 0.02065 Eigenvalues --- 0.02125 0.02134 0.02161 0.02163 0.02179 Eigenvalues --- 0.02185 0.02191 0.02203 0.02227 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02471 Eigenvalues --- 0.02506 0.02722 0.02908 0.03887 0.04411 Eigenvalues --- 0.04876 0.05000 0.05437 0.05601 0.05683 Eigenvalues --- 0.05732 0.05909 0.06147 0.06657 0.06968 Eigenvalues --- 0.07447 0.08217 0.08521 0.09330 0.12374 Eigenvalues --- 0.14501 0.14885 0.15672 0.15970 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16026 0.16095 0.16131 0.16876 0.17428 Eigenvalues --- 0.17837 0.18846 0.20347 0.21886 0.22071 Eigenvalues --- 0.22675 0.22859 0.23384 0.23939 0.24137 Eigenvalues --- 0.24164 0.24643 0.24792 0.24949 0.25016 Eigenvalues --- 0.25169 0.25819 0.25866 0.26374 0.26940 Eigenvalues --- 0.27841 0.28414 0.29235 0.29599 0.30961 Eigenvalues --- 0.32408 0.32844 0.33390 0.34443 0.34494 Eigenvalues --- 0.34503 0.34561 0.34850 0.34991 0.35356 Eigenvalues --- 0.35398 0.35439 0.35448 0.35479 0.35541 Eigenvalues --- 0.35580 0.35663 0.35724 0.36002 0.36099 Eigenvalues --- 0.36270 0.41121 0.41895 0.42305 0.42475 Eigenvalues --- 0.42944 0.44037 0.45021 0.45663 0.46390 Eigenvalues --- 0.46637 0.46766 0.47335 0.47519 0.47585 Eigenvalues --- 0.47762 0.48849 0.49320 0.50255 0.52310 Eigenvalues --- 0.53068 0.53994 0.55900 0.56698 0.61100 Eigenvalues --- 0.63947 0.65769 1.26272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.61635379D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68450 0.31550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.474899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718979 2.571734 2 9 0 -3.568840 -1.114867 1.743984 3 9 0 -7.012122 -1.112366 -1.424068 4 8 0 -0.871096 0.270605 -1.266948 5 7 0 -2.118238 2.042416 0.710876 6 7 0 1.546816 -1.022801 0.238436 7 7 0 -1.809853 2.736455 -0.406745 8 7 0 -3.471543 3.764281 0.718451 9 7 0 8.643699 0.965888 -1.664652 10 6 0 -1.558201 -0.216472 -0.142146 11 6 0 -0.888705 -1.568580 0.262964 12 6 0 -1.428077 0.804227 1.013336 13 6 0 -3.036806 -0.461680 -0.473977 14 6 0 -0.805903 -2.525830 -0.929197 15 6 0 0.475536 -1.388878 0.874218 16 6 0 -3.968698 -0.894937 0.470491 17 6 0 -3.518011 -0.261958 -1.770234 18 6 0 2.648905 -0.973441 1.062964 19 6 0 -5.305007 -1.120564 0.183594 20 6 0 -4.850701 -0.475122 -2.109711 21 6 0 -3.110331 2.667033 1.364989 22 6 0 2.401547 -1.319462 2.369132 23 6 0 -5.723652 -0.901294 -1.120640 24 6 0 3.943668 -0.566211 0.497774 25 6 0 -2.651646 3.756996 -0.358238 26 6 0 5.123766 -0.594161 1.256828 27 6 0 4.009814 -0.135934 -0.835957 28 6 0 6.332508 -0.201103 0.706612 29 6 0 5.213778 0.258838 -1.397572 30 6 0 6.385033 0.229471 -0.627705 31 6 0 7.630005 0.635315 -1.199663 32 1 0 -1.532182 -2.011900 1.029106 33 1 0 -0.368550 1.026907 1.163412 34 1 0 -1.846962 0.412236 1.940023 35 1 0 -0.149327 -2.116092 -1.698033 36 1 0 -1.796413 -2.689598 -1.361308 37 1 0 -0.407171 -3.491259 -0.606832 38 1 0 -1.060915 1.227206 -1.329414 39 1 0 -2.812359 0.062962 -2.526414 40 1 0 -5.990989 -1.455103 0.952556 41 1 0 -5.211088 -0.316733 -3.119854 42 1 0 -3.525279 2.297380 2.292394 43 1 0 3.084628 -1.357258 3.205622 44 1 0 -2.664877 4.518216 -1.126253 45 1 0 5.105337 -0.931658 2.287823 46 1 0 3.098890 -0.115129 -1.423492 47 1 0 7.238909 -0.227613 1.301978 48 1 0 5.253819 0.591366 -2.429467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617030 4.273531 6.296785 0.000000 5 N 5.082222 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333393 8.719367 3.128159 4.801185 7 N 5.938629 4.748931 6.550723 2.775181 1.351247 8 N 7.163060 4.986709 6.395918 4.786429 2.190048 9 N 9.353604 12.848909 15.794992 9.548451 11.073452 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678667 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918586 14 C 3.914543 4.095184 6.384350 2.817512 5.028015 15 C 1.750721 4.145908 7.837321 3.025210 4.304430 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746467 3.664071 18 C 2.538467 6.256528 9.976977 4.400744 5.651992 19 C 6.534987 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965214 3.828398 6.106282 4.205250 1.342482 22 C 1.712683 6.006512 10.151277 5.143888 5.872009 23 C 7.496050 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634909 11.136476 5.195812 6.602806 25 C 7.080389 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721803 12.439273 6.561679 7.726333 27 C 4.975406 8.065383 11.080721 4.916738 6.685127 28 C 6.079799 9.997390 13.544347 7.483940 8.743483 29 C 6.293331 9.428193 12.302583 6.086288 7.834869 30 C 6.767833 10.320453 13.487716 7.284348 8.796828 31 C 8.192770 11.710778 14.747767 8.509187 10.032863 32 H 2.768924 2.337454 6.070994 3.304351 4.108797 33 H 3.281924 3.894370 7.443694 2.594455 2.073030 34 H 3.417232 2.309835 6.349835 3.355151 2.059583 35 H 4.381172 4.954089 6.941216 2.530436 5.193520 36 H 4.784079 3.906931 5.449332 3.102889 5.175855 37 H 3.818349 4.601057 7.067700 3.847415 5.940174 38 H 5.212761 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936271 2.570783 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871475 3.456311 6.131601 4.880719 2.132128 43 H 2.447494 6.816434 11.110282 6.188826 6.697115 44 H 8.014283 6.386472 7.119739 4.612986 3.131045 45 H 4.436514 8.693139 12.674526 7.056882 7.969436 46 H 4.904955 7.449228 10.160071 3.991752 6.035640 47 H 6.779534 10.853111 14.536368 8.521724 9.646690 48 H 7.116723 9.907988 12.424445 6.242509 8.143373 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952014 2.254707 0.000000 9 N 7.611990 10.676797 12.660541 0.000000 10 C 3.230502 2.975419 4.499767 10.382427 0.000000 11 C 2.496045 4.453128 5.942888 10.050173 1.562221 12 C 3.576100 2.428145 3.608965 10.422976 1.547222 13 C 4.672470 3.426076 4.412440 11.827505 1.535093 14 C 3.026177 5.382612 7.027508 10.100890 2.553142 15 C 1.298411 4.886946 6.492976 8.871848 2.558050 16 C 5.521874 4.314761 4.692223 12.926487 2.578010 17 C 5.501464 3.710443 4.733531 12.223991 2.548253 18 C 1.377274 5.983636 7.747553 6.865744 4.441287 19 C 6.852740 5.238435 5.244938 14.224476 3.868080 20 C 6.836810 4.739311 5.279499 13.578418 3.844316 21 C 6.047562 2.198887 1.323798 12.256828 3.604880 22 C 2.314830 6.472391 7.941182 7.775519 4.816919 23 C 7.397401 5.390795 5.497438 14.498382 4.333290 24 C 2.453698 6.695429 8.589948 5.395712 5.549989 25 C 6.389801 1.323809 1.353345 11.708195 4.126835 26 C 3.743718 7.869914 9.652212 4.833087 6.837285 27 C 2.829702 6.504104 8.578960 4.834629 5.611653 28 C 4.878240 8.727362 10.575624 3.510892 7.936241 29 C 4.214942 7.513436 9.602109 3.512209 6.903747 30 C 5.072153 8.572628 10.557420 2.592131 7.970546 31 C 6.467045 9.703321 11.692474 1.163215 9.288004 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953898 2.732270 4.161703 9.445756 2.160033 34 H 4.058627 3.303134 3.920167 11.106493 2.194103 35 H 2.796801 5.288854 7.173235 9.317565 2.830948 36 H 4.063812 5.509394 6.984555 11.065737 2.767571 37 H 3.259728 6.386860 7.986840 10.144131 3.502147 38 H 3.784303 1.920953 4.054828 9.713919 1.934193 39 H 5.275006 3.556062 4.966229 11.523853 2.708455 40 H 7.583888 6.074434 5.800377 15.062705 4.730981 41 H 7.579308 5.315197 5.866283 13.989920 4.713850 42 H 6.400663 3.228130 2.152204 12.865268 4.014453 43 H 3.358708 7.332368 8.683292 7.747248 5.836506 44 H 7.092503 2.103195 2.149898 11.865615 4.960894 45 H 4.107477 8.278623 9.903416 5.634070 7.128744 46 H 2.448430 5.767241 7.925171 5.654349 4.831213 47 H 5.844944 9.673961 11.445064 3.492674 8.914862 48 H 4.844080 7.654297 9.803505 3.495211 7.231048 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823900 4.489787 17 C 3.571331 3.640444 1.397044 3.631526 4.920517 18 C 3.675442 4.447960 5.911971 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827832 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908206 2.534499 3.629882 6.126948 5.435964 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182665 6.530476 24 C 4.940821 5.567724 7.048563 5.332427 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146400 26 C 6.171472 6.703836 8.343151 6.608406 4.731174 27 C 5.220689 5.820176 7.063427 5.376935 4.121370 28 C 7.362930 7.831440 9.446996 7.683563 5.978547 29 C 6.583095 7.086901 8.333326 6.649084 5.506990 30 C 7.545432 8.004252 9.448406 7.706630 6.308485 31 C 8.919914 9.326025 10.747599 9.012799 7.719117 32 H 1.094335 2.818095 2.631793 2.150944 2.107861 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126331 35 H 2.166094 4.185091 3.545833 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749743 39 H 3.760719 3.872407 2.130288 3.644010 4.947969 40 H 5.149924 5.091997 3.427693 5.618947 6.467338 41 H 5.629705 5.714104 3.427708 5.393027 7.031345 42 H 5.100564 2.874674 3.937489 6.406013 5.621943 43 H 4.948865 5.462842 7.198157 5.796423 3.499114 44 H 6.491055 4.461079 5.036185 7.287879 6.982681 45 H 6.358794 6.879180 8.610628 6.916167 4.862344 46 H 4.567009 5.222717 6.218396 4.615541 3.712667 47 H 8.302762 8.732963 10.430682 8.659038 6.875662 48 H 7.045932 7.519703 8.582966 6.977675 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823787 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771545 4.309851 6.820048 4.534114 4.997556 22 C 6.660712 7.300262 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804683 1.470268 9.270599 9.173233 25 C 4.905293 4.346989 7.245183 5.578933 5.080779 26 C 9.131358 9.162629 2.511249 10.497058 10.527950 27 C 8.120317 7.586626 2.481812 9.422042 8.958025 28 C 10.327246 10.157322 3.780532 11.685492 11.535637 29 C 9.441331 8.755241 3.761825 10.726028 10.116303 30 C 10.472348 9.980839 4.273642 11.795671 11.354933 31 C 11.817826 11.198612 5.702538 13.126730 12.563012 32 H 2.737931 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621673 5.471771 5.749704 34 H 2.893093 4.124676 4.785619 4.170443 5.119590 35 H 4.558653 3.845914 4.093758 5.577870 4.996516 36 H 3.360821 3.004089 5.346320 4.142321 3.846126 37 H 4.537179 4.632409 4.297351 5.498524 5.576799 38 H 4.024717 2.906760 4.932452 5.080702 4.227205 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702275 4.801585 7.094386 4.392814 5.368616 43 H 7.579188 8.339884 2.219944 8.920462 9.591682 44 H 5.792388 4.898226 7.949040 6.362533 5.538812 45 H 9.254305 9.553976 2.745193 10.622557 10.893549 46 H 7.358402 6.627606 2.668642 8.615052 7.987270 47 H 11.258203 11.187090 4.656342 12.625291 12.564217 48 H 9.781292 8.837858 4.629392 11.011248 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073534 8.852809 0.000000 24 C 7.807997 2.539193 9.807579 0.000000 25 C 2.089958 7.664446 5.631885 7.932278 0.000000 26 C 8.857055 3.028821 11.109147 1.403415 9.055276 27 C 7.962238 3.776222 9.767659 1.402980 7.730340 28 C 9.890746 4.412160 12.213930 2.425587 9.874992 29 C 9.095160 4.958602 11.002271 2.426154 8.670768 30 C 10.003723 5.219999 12.171354 2.803583 9.704515 31 C 11.227650 6.625271 13.442007 4.232498 10.777998 32 H 4.949321 4.213000 4.839759 5.688345 6.038053 33 H 3.201250 3.825264 6.132859 4.645032 3.870572 34 H 2.647805 4.607900 5.110943 6.047217 4.137262 35 H 6.405305 4.866560 5.734302 4.896561 6.523021 36 H 6.152444 5.780685 4.321939 6.396365 6.579980 37 H 7.008546 4.632706 5.936067 5.357785 7.591882 38 H 3.678724 5.670397 5.129835 5.621460 3.142204 39 H 4.691800 7.284386 3.373665 7.428693 4.286339 40 H 5.045820 8.512329 2.162479 9.984707 6.327350 41 H 5.781856 9.438573 2.145062 9.846778 5.547300 42 H 1.081159 6.943681 5.168477 8.197925 3.149533 43 H 7.613170 1.080622 9.823962 2.948922 8.471217 44 H 3.135537 8.483210 6.223119 8.494806 1.081424 45 H 9.016617 2.732669 11.352776 2.165018 9.442240 46 H 7.353263 4.039889 8.862675 2.146716 7.014042 47 H 10.746613 5.072575 13.204200 3.408813 10.791501 48 H 9.416224 5.900277 11.155533 3.409578 8.763993 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140964 8.076902 7.520173 8.393514 33 H 5.727314 4.951742 6.827947 6.189585 7.032417 34 H 7.076061 6.504489 8.294650 7.811346 8.625101 35 H 6.233216 4.686433 7.173819 5.873114 7.024609 36 H 7.689887 6.364705 8.749186 7.605089 8.717523 37 H 6.515954 5.551618 7.614035 6.803203 7.744566 38 H 6.946676 5.273892 7.800524 6.349343 7.545198 39 H 8.816281 7.031305 9.703133 8.107499 9.392808 40 H 11.152200 10.244757 12.389576 11.576161 12.589716 41 H 11.226822 9.501259 12.161818 10.581842 11.873465 42 H 9.178201 8.513825 10.292380 9.702712 10.536485 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616570 8.142289 10.323967 8.960420 10.027101 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349512 3.256751 0.000000 34 H 9.986005 2.608695 1.779508 0.000000 35 H 8.266597 3.059483 4.256098 4.744456 0.000000 36 H 9.996926 2.498634 4.714383 4.530200 1.776284 37 H 9.054074 2.475975 4.852740 4.878191 1.774342 38 H 8.712018 4.034417 2.594931 3.459952 3.484898 39 H 10.541861 4.311105 4.529482 4.582908 3.539242 40 H 13.947522 4.494089 6.149524 4.651344 6.448841 41 H 13.018725 5.798432 6.603174 6.119731 5.557040 42 H 11.806662 4.913067 3.585197 2.548467 6.841001 43 H 6.636063 5.145941 4.666830 5.390123 5.922848 44 H 11.003040 6.969289 4.764968 5.189423 7.118213 45 H 4.581693 6.841634 5.921463 7.089533 6.700853 46 H 4.598290 5.573133 4.474311 6.004399 3.824936 47 H 2.675034 8.954897 7.711449 9.130693 8.194660 48 H 2.675932 8.049132 6.686517 8.339401 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946960 6.144644 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776334 2.500048 4.299844 42 H 6.419382 7.185851 4.509529 5.359271 4.685725 43 H 6.815903 5.592980 6.665698 8.345521 9.351615 44 H 7.263749 8.337789 3.666703 4.672418 7.145978 45 H 8.002541 6.731889 7.467781 9.319660 11.188627 46 H 5.531342 4.935347 4.372035 6.015897 9.490365 47 H 9.736093 8.529799 8.827672 10.759601 13.291314 48 H 7.849297 7.213642 6.441294 8.084048 11.919388 41 42 43 44 45 41 H 0.000000 42 H 6.242433 0.000000 43 H 10.483952 7.607972 0.000000 44 H 5.816732 4.166479 9.292101 0.000000 45 H 11.664036 9.214892 2.259813 10.086291 0.000000 46 H 8.483751 7.969167 4.792889 7.401165 4.297256 47 H 13.212228 11.100642 4.707229 11.247407 2.453508 48 H 10.526897 10.113308 6.344820 8.934442 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890376008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2093 130. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1475 489. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000520 -0.000002584 -0.000001753 2 9 0.000000332 -0.000001898 -0.000000367 3 9 -0.000000238 0.000001216 0.000000252 4 8 -0.000000244 0.000001217 0.000000521 5 7 0.000000084 -0.000000758 0.000002504 6 7 0.000000025 -0.000000237 -0.000001230 7 7 -0.000000132 0.000000341 0.000003203 8 7 -0.000000005 -0.000000848 0.000004547 9 7 -0.000000302 0.000001910 -0.000000550 10 6 -0.000000015 0.000000113 0.000000152 11 6 0.000000125 -0.000000356 -0.000001316 12 6 0.000000191 -0.000001096 0.000001162 13 6 -0.000000076 0.000000378 0.000000191 14 6 -0.000000116 0.000000910 -0.000002311 15 6 0.000000222 -0.000000845 -0.000001442 16 6 0.000000125 -0.000000584 -0.000000093 17 6 -0.000000322 0.000001665 0.000000466 18 6 0.000000243 -0.000001038 -0.000001394 19 6 0.000000038 -0.000000361 -0.000000085 20 6 -0.000000378 0.000001974 0.000000508 21 6 0.000000150 -0.000001511 0.000003358 22 6 0.000000453 -0.000002344 -0.000001662 23 6 -0.000000148 0.000000950 0.000000268 24 6 0.000000095 -0.000000401 -0.000001223 25 6 -0.000000132 0.000000233 0.000004377 26 6 0.000000309 -0.000001140 -0.000001449 27 6 -0.000000126 0.000000953 -0.000000827 28 6 0.000000157 -0.000000517 -0.000001419 29 6 -0.000000150 0.000001542 -0.000000543 30 6 -0.000000053 0.000000807 -0.000000883 31 6 -0.000000471 0.000001320 -0.000000573 32 1 0.000000253 -0.000001114 -0.000001661 33 1 0.000000194 -0.000001210 0.000001200 34 1 0.000000345 -0.000002014 0.000000844 35 1 -0.000000251 0.000001686 -0.000002025 36 1 -0.000000167 0.000001305 -0.000002286 37 1 -0.000000014 0.000000586 -0.000003364 38 1 -0.000000295 0.000001279 0.000001532 39 1 -0.000000464 0.000002459 0.000000674 40 1 0.000000231 -0.000001152 -0.000000264 41 1 -0.000000566 0.000002985 0.000000735 42 1 0.000000355 -0.000002426 0.000003057 43 1 0.000000634 -0.000003170 -0.000001849 44 1 -0.000000336 0.000001049 0.000005151 45 1 0.000000449 -0.000002198 -0.000001794 46 1 -0.000000269 0.000001507 -0.000000601 47 1 0.000000224 -0.000001151 -0.000001480 48 1 -0.000000485 0.000002569 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005151 RMS 0.000001399 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 0.000000025 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 20 104 DE= 1.82D-11 DEPred=-1.47D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00061 0.00213 0.00272 0.00343 0.00500 Eigenvalues --- 0.00561 0.00960 0.01271 0.01493 0.01525 Eigenvalues --- 0.01803 0.01910 0.01980 0.02057 0.02065 Eigenvalues --- 0.02125 0.02134 0.02155 0.02162 0.02179 Eigenvalues --- 0.02185 0.02191 0.02203 0.02225 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02470 Eigenvalues --- 0.02506 0.02714 0.02881 0.03870 0.04410 Eigenvalues --- 0.04840 0.05002 0.05441 0.05600 0.05686 Eigenvalues --- 0.05741 0.05901 0.06124 0.06658 0.06978 Eigenvalues --- 0.07452 0.08194 0.08525 0.09326 0.12243 Eigenvalues --- 0.14416 0.14791 0.15685 0.15970 0.15988 Eigenvalues --- 0.16001 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16020 0.16095 0.16126 0.16878 0.17472 Eigenvalues --- 0.17804 0.18830 0.20216 0.21885 0.22136 Eigenvalues --- 0.22709 0.22790 0.23361 0.23797 0.24138 Eigenvalues --- 0.24185 0.24645 0.24808 0.24947 0.25012 Eigenvalues --- 0.25163 0.25806 0.25859 0.26290 0.26922 Eigenvalues --- 0.27794 0.28377 0.29286 0.29595 0.31001 Eigenvalues --- 0.32428 0.32878 0.33927 0.34442 0.34487 Eigenvalues --- 0.34519 0.34557 0.34851 0.34979 0.35322 Eigenvalues --- 0.35399 0.35433 0.35442 0.35478 0.35538 Eigenvalues --- 0.35581 0.35667 0.35730 0.36003 0.36157 Eigenvalues --- 0.36412 0.41180 0.41944 0.42240 0.42434 Eigenvalues --- 0.42944 0.43904 0.45079 0.45647 0.46390 Eigenvalues --- 0.46617 0.46726 0.47259 0.47486 0.47581 Eigenvalues --- 0.47717 0.48859 0.49311 0.50151 0.52096 Eigenvalues --- 0.53041 0.53958 0.55806 0.56660 0.61281 Eigenvalues --- 0.63937 0.66352 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.15887607D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58058 0.41942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 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1.92764 -0.00000 -0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 0.00000 2.10643 A59 2.25367 0.00000 -0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 -0.00000 0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 -0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10118 0.00000 -0.00000 0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11010 -0.00000 -0.00000 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0.00554 -0.00000 -0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 -0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 0.00000 -0.00000 -0.00000 -0.00001 -0.91719 D31 1.25163 -0.00000 -0.00000 -0.00000 -0.00001 1.25162 D32 -2.98316 0.00000 -0.00000 -0.00000 -0.00001 -2.98317 D33 -2.98740 -0.00000 -0.00000 -0.00000 -0.00001 -2.98741 D34 -0.81859 -0.00000 -0.00000 -0.00000 -0.00001 -0.81860 D35 1.22980 -0.00000 -0.00000 -0.00000 -0.00001 1.22980 D36 1.17901 -0.00000 -0.00000 -0.00000 -0.00001 1.17901 D37 -2.93536 -0.00000 -0.00000 -0.00000 -0.00001 -2.93537 D38 -0.88697 -0.00000 -0.00000 -0.00000 -0.00001 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 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 0.000020 0.000004 NO Predicted change in Energy=-2.927422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718944 2.571743 2 9 0 -3.568846 -1.114879 1.743977 3 9 0 -7.012112 -1.112381 -1.424093 4 8 0 -0.871094 0.270623 -1.266935 5 7 0 -2.118257 2.042418 0.710891 6 7 0 1.546821 -1.022796 0.238438 7 7 0 -1.809867 2.736465 -0.406724 8 7 0 -3.471578 3.764270 0.718461 9 7 0 8.643713 0.965839 -1.664674 10 6 0 -1.558203 -0.216463 -0.142138 11 6 0 -0.888701 -1.568569 0.262970 12 6 0 -1.428090 0.804232 1.013349 13 6 0 -3.036804 -0.461677 -0.473977 14 6 0 -0.805896 -2.525816 -0.929194 15 6 0 0.475540 -1.388862 0.874223 16 6 0 -3.968699 -0.894944 0.470484 17 6 0 -3.518003 -0.261951 -1.770237 18 6 0 2.648909 -0.973428 1.062966 19 6 0 -5.305005 -1.120578 0.183579 20 6 0 -4.850690 -0.475121 -2.109721 21 6 0 -3.110362 2.667021 1.364997 22 6 0 2.401550 -1.319432 2.369138 23 6 0 -5.723644 -0.901303 -1.120656 24 6 0 3.943674 -0.566210 0.497771 25 6 0 -2.651670 3.756998 -0.358220 26 6 0 5.123772 -0.594159 1.256825 27 6 0 4.009822 -0.135946 -0.835964 28 6 0 6.332516 -0.201113 0.706604 29 6 0 5.213788 0.258813 -1.397584 30 6 0 6.385043 0.229447 -0.627717 31 6 0 7.630017 0.635278 -1.199680 32 1 0 -1.532176 -2.011894 1.029111 33 1 0 -0.368565 1.026918 1.163431 34 1 0 -1.846977 0.412235 1.940033 35 1 0 -0.149322 -2.116073 -1.698030 36 1 0 -1.796405 -2.689589 -1.361303 37 1 0 -0.407157 -3.491244 -0.606831 38 1 0 -1.060917 1.227222 -1.329397 39 1 0 -2.812350 0.062977 -2.526411 40 1 0 -5.990989 -1.455125 0.952536 41 1 0 -5.211074 -0.316728 -3.119865 42 1 0 -3.525317 2.297360 2.292395 43 1 0 3.084630 -1.357219 3.205628 44 1 0 -2.664900 4.518223 -1.126230 45 1 0 5.105342 -0.931646 2.287823 46 1 0 3.098898 -0.115142 -1.423499 47 1 0 7.238917 -0.227623 1.301970 48 1 0 5.253830 0.591331 -2.429482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749942 4.678969 0.000000 4 O 4.617018 4.273531 6.296785 0.000000 5 N 5.082206 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333402 8.719367 3.128160 4.801202 7 N 5.938611 4.748934 6.550726 2.775183 1.351247 8 N 7.163045 4.986706 6.395908 4.786427 2.190048 9 N 9.353604 12.848925 15.794990 9.548459 11.073496 10 C 3.865670 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678653 2.966419 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918584 14 C 3.914550 4.095178 6.384343 2.817515 5.028015 15 C 1.750722 4.145913 7.837322 3.025205 4.304432 16 C 5.229349 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746466 3.664069 18 C 2.538467 6.256538 9.976978 4.400741 5.652004 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664766 21 C 5.965201 3.828394 6.106272 4.205248 1.342482 22 C 1.712683 6.006521 10.151280 5.143879 5.872007 23 C 7.496053 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634922 11.136476 5.195812 6.602830 25 C 7.080373 5.384759 6.622718 4.018834 2.089812 26 C 4.705028 8.721816 12.439274 6.561679 7.726355 27 C 4.975406 8.065396 11.080719 4.916744 6.685161 28 C 6.079799 9.997404 13.544348 7.483942 8.743513 29 C 6.293331 9.428208 12.302581 6.086296 7.834909 30 C 6.767833 10.320468 13.487716 7.284354 8.796866 31 C 8.192770 11.710794 14.747766 8.509194 10.032904 32 H 2.768926 2.337455 6.070999 3.304351 4.108795 33 H 3.281905 3.894371 7.443695 2.594455 2.073030 34 H 3.417221 2.309837 6.349835 3.355151 2.059582 35 H 4.381180 4.954084 6.941204 2.530438 5.193520 36 H 4.784085 3.906920 5.449323 3.102895 5.175854 37 H 3.818362 4.601053 7.067696 3.847416 5.940174 38 H 5.212746 4.606601 6.395266 0.977250 2.438295 39 H 6.468845 4.493978 4.498285 2.323332 3.857470 40 H 6.936277 2.570782 2.609316 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459467 42 H 5.871466 3.456303 6.131587 4.880716 2.132128 43 H 2.447494 6.816443 11.110286 6.188816 6.697109 44 H 8.014265 6.386473 7.119738 4.612987 3.131045 45 H 4.436514 8.693152 12.674528 7.056879 7.969451 46 H 4.904955 7.449241 10.160069 3.991761 6.035676 47 H 6.779534 10.853126 14.536370 8.521725 9.646718 48 H 7.116723 9.908003 12.424442 6.242520 8.143417 6 7 8 9 10 6 N 0.000000 7 N 5.080908 0.000000 8 N 6.952031 2.254707 0.000000 9 N 7.611989 10.676839 12.660601 0.000000 10 C 3.230508 2.975421 4.499764 10.382439 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576116 2.428145 3.608965 10.423010 1.547222 13 C 4.672473 3.426079 4.412433 11.827512 1.535093 14 C 3.026170 5.382615 7.027504 10.100875 2.553142 15 C 1.298411 4.886945 6.492978 8.871847 2.558049 16 C 5.521879 4.314763 4.692216 12.926498 2.578009 17 C 5.501463 3.710445 4.733521 12.223991 2.548253 18 C 1.377274 5.983643 7.747569 6.865744 4.441291 19 C 6.852743 5.238437 5.244930 14.224482 3.868080 20 C 6.836808 4.739313 5.279488 13.578415 3.844315 21 C 6.047581 2.198887 1.323798 12.256884 3.604877 22 C 2.314830 6.472383 7.941183 7.775519 4.816916 23 C 7.397402 5.390798 5.497428 14.498383 4.333290 24 C 2.453697 6.695447 8.589978 5.395712 5.549996 25 C 6.389816 1.323809 1.353345 11.708248 4.126834 26 C 3.743718 7.869931 9.652242 4.833087 6.837290 27 C 2.829702 6.504135 8.579001 4.834629 5.611664 28 C 4.878240 8.727386 10.575664 3.510892 7.936249 29 C 4.214942 7.513474 9.602159 3.512208 6.903759 30 C 5.072153 8.572662 10.557469 2.592130 7.970557 31 C 6.467045 9.703359 11.692530 1.163215 9.288016 32 H 3.329219 4.968465 6.100971 10.939474 2.143845 33 H 2.953920 2.732268 4.161704 9.445796 2.160034 34 H 4.058645 3.303134 3.920167 11.106528 2.194103 35 H 2.796795 5.288857 7.173231 9.317551 2.830947 36 H 4.063807 5.509398 6.984548 11.065724 2.767572 37 H 3.259715 6.386862 7.986836 10.144104 3.502147 38 H 3.784307 1.920954 4.054826 9.713937 1.934194 39 H 5.275003 3.556063 4.966220 11.523850 2.708455 40 H 7.583891 6.074437 5.800370 15.062713 4.730981 41 H 7.579305 5.315199 5.866271 13.989913 4.713850 42 H 6.400683 3.228130 2.152204 12.865326 4.014448 43 H 3.358708 7.332356 8.683289 7.747248 5.836502 44 H 7.092517 2.103195 2.149898 11.865668 4.960894 45 H 4.107477 8.278632 9.903438 5.634070 7.128747 46 H 2.448431 5.767276 7.925212 5.654349 4.831225 47 H 5.844944 9.673983 11.445104 3.492674 8.914869 48 H 4.844080 7.654343 9.803562 3.495211 7.231062 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823894 4.489790 17 C 3.571331 3.640444 1.397044 3.631524 4.920516 18 C 3.675442 4.447972 5.911973 4.279519 2.220753 19 C 4.439678 4.407253 2.451788 4.843030 5.827835 20 C 4.745803 4.806714 2.442544 4.686082 6.173133 21 C 4.908204 2.534498 3.629875 6.126943 5.435967 22 C 3.914558 4.584130 6.196349 4.756265 2.439079 23 C 5.073099 5.090639 2.798316 5.182659 6.530477 24 C 4.940820 5.567744 7.048567 5.332419 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171471 6.703855 8.343155 6.608399 4.731174 27 C 5.220689 5.820204 7.063432 5.376923 4.121370 28 C 7.362929 7.831463 9.447001 7.683554 5.978547 29 C 6.583095 7.086933 8.333333 6.649071 5.506990 30 C 7.545432 8.004281 9.448413 7.706618 6.308485 31 C 8.919913 9.326057 10.747606 9.012785 7.719117 32 H 1.094335 2.818092 2.631796 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766661 1.089895 2.829638 4.236561 3.126337 35 H 2.166094 4.185093 3.545826 1.090911 2.745137 36 H 2.172297 4.240449 2.699913 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782921 3.749738 39 H 3.760719 3.872406 2.130288 3.644010 4.947966 40 H 5.149923 5.091997 3.427693 5.618939 6.467342 41 H 5.629706 5.714103 3.427708 5.393024 7.031343 42 H 5.100560 2.874674 3.937479 6.406006 5.621947 43 H 4.948865 5.462838 7.198156 5.796427 3.499115 44 H 6.491055 4.461079 5.036184 7.287881 6.982680 45 H 6.358794 6.879192 8.610631 6.916163 4.862343 46 H 4.567009 5.222748 6.218402 4.615528 3.712667 47 H 8.302761 8.732986 10.430687 8.659030 6.875662 48 H 7.045931 7.519737 8.582974 6.977660 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644542 6.823785 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771537 4.309842 6.820066 4.534105 4.997546 22 C 6.660716 7.300260 1.373678 8.012939 8.565514 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919246 7.804682 1.470268 9.270604 9.173231 25 C 4.905291 4.346985 7.245194 5.578932 5.080775 26 C 9.131365 9.162628 2.511249 10.497065 10.527949 27 C 8.120325 7.586626 2.481812 9.422047 8.958023 28 C 10.327255 10.157321 3.780532 11.685498 11.535635 29 C 9.441340 8.755241 3.761825 10.726034 10.116300 30 C 10.472358 9.980839 4.273642 11.795677 11.354931 31 C 11.817835 11.198612 5.702537 13.126737 12.563010 32 H 2.737934 3.852552 4.308252 3.967821 4.819385 33 H 4.139407 4.492944 3.621689 5.471772 5.749704 34 H 2.893094 4.124676 4.785635 4.170444 5.119590 35 H 4.558645 3.845906 4.093756 5.577860 4.996506 36 H 3.360811 3.004089 5.346317 4.142310 3.846123 37 H 4.537176 4.632409 4.297343 5.498520 5.576797 38 H 4.024718 2.906759 4.932451 5.080703 4.227204 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165869 8.927859 3.401138 1.084138 42 H 3.702263 4.801573 7.094407 4.392800 5.368602 43 H 7.579192 8.339881 2.219944 8.920468 9.591681 44 H 5.792388 4.898224 7.949049 6.362533 5.538810 45 H 9.254312 9.553974 2.745193 10.622564 10.893548 46 H 7.358409 6.627606 2.668642 8.615055 7.987267 47 H 11.258212 11.187089 4.656342 12.625298 12.564215 48 H 9.781301 8.837859 4.629392 11.011253 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073524 8.852811 0.000000 24 C 7.808027 2.539194 9.807580 0.000000 25 C 2.089958 7.664440 5.631883 7.932302 0.000000 26 C 8.857086 3.028821 11.109149 1.403415 9.055299 27 C 7.962278 3.776222 9.767660 1.402980 7.730377 28 C 9.890785 4.412160 12.213932 2.425587 9.875024 29 C 9.095207 4.958602 11.002272 2.426154 8.670813 30 C 10.003769 5.219999 12.171355 2.803583 9.704557 31 C 11.227702 6.625271 13.442008 4.232498 10.778046 32 H 4.949317 4.213000 4.839764 5.688344 6.038052 33 H 3.201253 3.825261 6.132859 4.645058 3.870572 34 H 2.647805 4.607904 5.110944 6.047240 4.137262 35 H 6.405301 4.866564 5.734291 4.896554 6.523021 36 H 6.152436 5.780687 4.321931 6.396359 6.579980 37 H 7.008542 4.632709 5.936063 5.357770 7.591881 38 H 3.678723 5.670386 5.129835 5.621466 3.142204 39 H 4.691792 7.284380 3.373665 7.428689 4.286335 40 H 5.045812 8.512336 2.162479 9.984713 6.327350 41 H 5.781846 9.438570 2.145062 9.846773 5.547295 42 H 1.081159 6.943689 5.168463 8.197959 3.149533 43 H 7.613170 1.080622 9.823965 2.948922 8.471208 44 H 3.135537 8.483202 6.223118 8.494827 1.081424 45 H 9.016641 2.732670 11.352779 2.165018 9.442254 46 H 7.353302 4.039889 8.862675 2.146716 7.014080 47 H 10.746651 5.072575 13.204202 3.408813 10.791531 48 H 9.416276 5.900277 11.155532 3.409577 8.764046 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140963 8.076901 7.520172 8.393512 33 H 5.727336 4.951778 6.827975 6.189624 7.032453 34 H 7.076082 6.504518 8.294676 7.811378 8.625132 35 H 6.233211 4.686421 7.173811 5.873100 7.024597 36 H 7.689881 6.364695 8.749178 7.605077 8.717512 37 H 6.515941 5.551596 7.614017 6.803178 7.744544 38 H 6.946680 5.273907 7.800532 6.349362 7.545213 39 H 8.816277 7.031302 9.703129 8.107496 9.392805 40 H 11.152209 10.244763 12.389584 11.576168 12.589724 41 H 11.226817 9.501253 12.161813 10.581836 11.873459 42 H 9.178236 8.513866 10.292423 9.702761 10.536534 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616590 8.142325 10.323997 8.960465 10.027142 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349550 3.256748 0.000000 34 H 9.986038 2.608692 1.779508 0.000000 35 H 8.266584 3.059483 4.256104 4.744457 0.000000 36 H 9.996914 2.498633 4.714386 4.530197 1.776284 37 H 9.054049 2.475975 4.852742 4.878190 1.774342 38 H 8.712035 4.034417 2.594930 3.459951 3.484899 39 H 10.541858 4.311110 4.529481 4.582908 3.539236 40 H 13.947530 4.494092 6.149525 4.651345 6.448830 41 H 13.018719 5.798438 6.603174 6.119731 5.557030 42 H 11.806717 4.913060 3.585200 2.548466 6.840996 43 H 6.636063 5.145942 4.666823 5.390125 5.922852 44 H 11.003089 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841633 5.921477 7.089550 6.700850 46 H 4.598290 5.573133 4.474350 6.004427 3.824921 47 H 2.675034 8.954896 7.711475 9.130718 8.194653 48 H 2.675932 8.049131 6.686560 8.339435 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818031 0.000000 39 H 3.156935 4.701300 2.419881 0.000000 40 H 4.946947 6.144639 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419370 7.185845 4.509527 5.359261 4.685712 43 H 6.815906 5.592985 6.665685 8.345514 9.351623 44 H 7.263752 8.337790 3.666704 4.672415 7.145979 45 H 8.002537 6.731880 7.467781 9.319655 11.188636 46 H 5.531332 4.935324 4.372054 6.015895 9.490370 47 H 9.736085 8.529783 8.827679 10.759596 13.291323 48 H 7.849283 7.213614 6.441318 8.084046 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242419 0.000000 43 H 10.483949 7.607978 0.000000 44 H 5.816729 4.166479 9.292088 0.000000 45 H 11.664033 9.214921 2.259814 10.086302 0.000000 46 H 8.483744 7.969207 4.792889 7.401203 4.297257 47 H 13.212223 11.100685 4.707229 11.247435 2.453507 48 H 10.526890 10.113360 6.344820 8.934496 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886509022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3425 3227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3385 2499. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000517 -0.000002592 -0.000001865 2 9 0.000000369 -0.000001862 -0.000000408 3 9 -0.000000198 0.000001226 0.000000292 4 8 -0.000000256 0.000001242 0.000000532 5 7 0.000000158 -0.000000834 0.000002477 6 7 0.000000149 -0.000000194 -0.000001255 7 7 -0.000000193 0.000000343 0.000003166 8 7 0.000000043 -0.000000753 0.000004459 9 7 -0.000000306 0.000001918 -0.000000545 10 6 0.000000022 0.000000060 0.000000133 11 6 0.000000089 -0.000000275 -0.000001327 12 6 0.000000139 -0.000001043 0.000001179 13 6 -0.000000035 0.000000385 0.000000137 14 6 -0.000000081 0.000000871 -0.000002312 15 6 0.000000150 -0.000000954 -0.000001281 16 6 0.000000060 -0.000000660 0.000000038 17 6 -0.000000336 0.000001670 0.000000446 18 6 0.000000164 -0.000001004 -0.000001391 19 6 0.000000122 -0.000000348 -0.000000005 20 6 -0.000000391 0.000001964 0.000000530 21 6 0.000000165 -0.000001459 0.000003389 22 6 0.000000526 -0.000002353 -0.000001702 23 6 -0.000000227 0.000000971 0.000000116 24 6 0.000000129 -0.000000422 -0.000001201 25 6 -0.000000183 0.000000219 0.000004445 26 6 0.000000231 -0.000001162 -0.000001457 27 6 -0.000000149 0.000000936 -0.000000783 28 6 0.000000154 -0.000000564 -0.000001253 29 6 -0.000000287 0.000001540 -0.000000640 30 6 -0.000000129 0.000000796 -0.000000872 31 6 -0.000000246 0.000001395 -0.000000672 32 1 0.000000235 -0.000001090 -0.000001662 33 1 0.000000183 -0.000001207 0.000001189 34 1 0.000000345 -0.000002051 0.000000865 35 1 -0.000000254 0.000001694 -0.000002019 36 1 -0.000000187 0.000001301 -0.000002305 37 1 -0.000000017 0.000000582 -0.000003355 38 1 -0.000000268 0.000001293 0.000001527 39 1 -0.000000472 0.000002442 0.000000679 40 1 0.000000190 -0.000001149 -0.000000283 41 1 -0.000000558 0.000002981 0.000000746 42 1 0.000000349 -0.000002459 0.000003105 43 1 0.000000630 -0.000003175 -0.000001847 44 1 -0.000000326 0.000001019 0.000005149 45 1 0.000000444 -0.000002189 -0.000001797 46 1 -0.000000257 0.000001500 -0.000000593 47 1 0.000000247 -0.000001129 -0.000001484 48 1 -0.000000459 0.000002582 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001399 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 0.000000021 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= 1.91D-11 DEPred=-2.93D-12 R=-6.52D+00 Trust test=-6.52D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00060 0.00209 0.00281 0.00338 0.00499 Eigenvalues --- 0.00562 0.00951 0.01256 0.01493 0.01527 Eigenvalues --- 0.01804 0.01923 0.01977 0.02058 0.02065 Eigenvalues --- 0.02125 0.02134 0.02160 0.02162 0.02179 Eigenvalues --- 0.02187 0.02191 0.02202 0.02227 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02471 Eigenvalues --- 0.02506 0.02723 0.02884 0.03864 0.04412 Eigenvalues --- 0.04826 0.04997 0.05436 0.05598 0.05684 Eigenvalues --- 0.05723 0.05913 0.06137 0.06652 0.06975 Eigenvalues --- 0.07457 0.08213 0.08517 0.09330 0.12257 Eigenvalues --- 0.14276 0.14861 0.15716 0.15970 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16028 0.16094 0.16122 0.16913 0.17438 Eigenvalues --- 0.17804 0.18814 0.20238 0.21869 0.22167 Eigenvalues --- 0.22715 0.22784 0.23400 0.23846 0.24154 Eigenvalues --- 0.24187 0.24655 0.24814 0.24949 0.25016 Eigenvalues --- 0.25178 0.25794 0.25846 0.26256 0.26927 Eigenvalues --- 0.27790 0.28412 0.29226 0.29578 0.30700 Eigenvalues --- 0.32324 0.32841 0.33801 0.34444 0.34500 Eigenvalues --- 0.34519 0.34552 0.34848 0.35017 0.35382 Eigenvalues --- 0.35400 0.35437 0.35442 0.35479 0.35536 Eigenvalues --- 0.35579 0.35654 0.35722 0.35993 0.36152 Eigenvalues --- 0.36370 0.41229 0.41942 0.42261 0.42425 Eigenvalues --- 0.42937 0.43796 0.45104 0.45630 0.46365 Eigenvalues --- 0.46642 0.46789 0.47318 0.47506 0.47580 Eigenvalues --- 0.47763 0.48847 0.49242 0.50033 0.52155 Eigenvalues --- 0.53053 0.53917 0.55821 0.56633 0.61093 Eigenvalues --- 0.64095 0.66034 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.73024234D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.00565960D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 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0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.435851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718986 2.571734 2 9 0 -3.568840 -1.114861 1.743987 3 9 0 -7.012124 -1.112365 -1.424062 4 8 0 -0.871096 0.270598 -1.266952 5 7 0 -2.118232 2.042417 0.710870 6 7 0 1.546814 -1.022803 0.238437 7 7 0 -1.809848 2.736451 -0.406755 8 7 0 -3.471533 3.764285 0.718442 9 7 0 8.643694 0.965904 -1.664646 10 6 0 -1.558201 -0.216475 -0.142148 11 6 0 -0.888707 -1.568583 0.262966 12 6 0 -1.428074 0.804227 1.013331 13 6 0 -3.036807 -0.461682 -0.473976 14 6 0 -0.805906 -2.525835 -0.929194 15 6 0 0.475535 -1.388881 0.874220 16 6 0 -3.968698 -0.894934 0.470494 17 6 0 -3.518012 -0.261963 -1.770234 18 6 0 2.648904 -0.973444 1.062964 19 6 0 -5.305008 -1.120560 0.183599 20 6 0 -4.850702 -0.475126 -2.109709 21 6 0 -3.110322 2.667038 1.364983 22 6 0 2.401547 -1.319468 2.369132 23 6 0 -5.723653 -0.901293 -1.120636 24 6 0 3.943666 -0.566211 0.497775 25 6 0 -2.651638 3.756995 -0.358249 26 6 0 5.123767 -0.594177 1.256824 27 6 0 4.009808 -0.135914 -0.835950 28 6 0 6.332508 -0.201115 0.706609 29 6 0 5.213772 0.258862 -1.397564 30 6 0 6.385029 0.229480 -0.627702 31 6 0 7.630000 0.635328 -1.199658 32 1 0 -1.532185 -2.011900 1.029109 33 1 0 -0.368546 1.026905 1.163406 34 1 0 -1.846959 0.412239 1.940020 35 1 0 -0.149328 -2.116100 -1.698030 36 1 0 -1.796415 -2.689603 -1.361304 37 1 0 -0.407174 -3.491265 -0.606826 38 1 0 -1.060914 1.227199 -1.329420 39 1 0 -2.812361 0.062953 -2.526415 40 1 0 -5.990990 -1.455096 0.952562 41 1 0 -5.211091 -0.316739 -3.119852 42 1 0 -3.525269 2.297389 2.292389 43 1 0 3.084628 -1.357264 3.205621 44 1 0 -2.664868 4.518212 -1.126266 45 1 0 5.105341 -0.931691 2.287814 46 1 0 3.098882 -0.115098 -1.423481 47 1 0 7.238911 -0.227637 1.301971 48 1 0 5.253809 0.591406 -2.429453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617033 4.273531 6.296785 0.000000 5 N 5.082226 3.624913 6.201674 2.933678 0.000000 6 N 2.562475 5.333392 8.719366 3.128158 4.801180 7 N 5.938634 4.748931 6.550723 2.775180 1.351247 8 N 7.163064 4.986710 6.395923 4.786430 2.190048 9 N 9.353604 12.848904 15.794990 9.548447 11.073437 10 C 3.865680 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678671 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914540 4.095185 6.384351 2.817511 5.028015 15 C 1.750721 4.145907 7.837321 3.025211 4.304430 16 C 5.229347 1.352789 3.591526 3.737957 3.479948 17 C 6.259280 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256526 9.976976 4.400744 5.651988 19 C 6.534987 2.334336 2.344971 4.868161 4.520838 20 C 7.403646 4.111375 2.355404 4.135651 4.664770 21 C 5.965218 3.828400 6.106285 4.205251 1.342482 22 C 1.712683 6.006512 10.151277 5.143890 5.872010 23 C 7.496050 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634907 11.136475 5.195810 6.602799 25 C 7.080394 5.384759 6.622723 4.018834 2.089812 26 C 4.705028 8.721803 12.439273 6.561681 7.726334 27 C 4.975406 8.065377 11.080719 4.916731 6.685107 28 C 6.079799 9.997388 13.544347 7.483941 8.743481 29 C 6.293330 9.428187 12.302581 6.086281 7.834848 30 C 6.767833 10.320449 13.487715 7.284345 8.796816 31 C 8.192769 11.710774 14.747766 8.509183 10.032849 32 H 2.768923 2.337454 6.070993 3.304351 4.108797 33 H 3.281929 3.894369 7.443695 2.594455 2.073030 34 H 3.417236 2.309835 6.349835 3.355151 2.059583 35 H 4.381170 4.954091 6.941218 2.530436 5.193519 36 H 4.784078 3.906934 5.449334 3.102887 5.175856 37 H 3.818345 4.601059 7.067701 3.847415 5.940174 38 H 5.212765 4.606600 6.395265 0.977250 2.438295 39 H 6.468852 4.493978 4.498285 2.323332 3.857473 40 H 6.936271 2.570783 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459471 42 H 5.871479 3.456313 6.131606 4.880720 2.132128 43 H 2.447494 6.816434 11.110281 6.188829 6.697117 44 H 8.014288 6.386473 7.119741 4.612986 3.131045 45 H 4.436513 8.693141 12.674526 7.056887 7.969446 46 H 4.904954 7.449221 10.160068 3.991740 6.035611 47 H 6.779533 10.853111 14.536368 8.521726 9.646693 48 H 7.116723 9.907980 12.424442 6.242499 8.143344 6 7 8 9 10 6 N 0.000000 7 N 5.080890 0.000000 8 N 6.952008 2.254707 0.000000 9 N 7.611990 10.676782 12.660520 0.000000 10 C 3.230500 2.975419 4.499767 10.382422 0.000000 11 C 2.496045 4.453127 5.942889 10.050173 1.562221 12 C 3.576095 2.428145 3.608965 10.422965 1.547222 13 C 4.672469 3.426076 4.412442 11.827501 1.535093 14 C 3.026179 5.382611 7.027509 10.100894 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521873 4.314761 4.692225 12.926484 2.578010 17 C 5.501463 3.710443 4.733534 12.223988 2.548253 18 C 1.377274 5.983633 7.747549 6.865744 4.441287 19 C 6.852739 5.238434 5.244941 14.224473 3.868080 20 C 6.836809 4.739312 5.279503 13.578416 3.844316 21 C 6.047557 2.198887 1.323798 12.256810 3.604881 22 C 2.314830 6.472393 7.941183 7.775518 4.816920 23 C 7.397401 5.390796 5.497442 14.498380 4.333290 24 C 2.453698 6.695422 8.589940 5.395712 5.549987 25 C 6.389796 1.323809 1.353345 11.708176 4.126835 26 C 3.743718 7.869917 9.652213 4.833087 6.837286 27 C 2.829703 6.504083 8.578936 4.834629 5.611647 28 C 4.878240 8.727361 10.575621 3.510892 7.936241 29 C 4.214943 7.513414 9.602082 3.512208 6.903740 30 C 5.072153 8.572616 10.557404 2.592130 7.970542 31 C 6.467045 9.703306 11.692455 1.163215 9.288000 32 H 3.329220 4.968465 6.100976 10.939476 2.143845 33 H 2.953892 2.732271 4.161702 9.445744 2.160033 34 H 4.058623 3.303134 3.920167 11.106482 2.194103 35 H 2.796802 5.288854 7.173236 9.317570 2.830948 36 H 4.063813 5.509393 6.984557 11.065741 2.767571 37 H 3.259731 6.386859 7.986841 10.144139 3.502147 38 H 3.784300 1.920952 4.054828 9.713911 1.934193 39 H 5.275005 3.556063 4.966232 11.523851 2.708455 40 H 7.583887 6.074434 5.800380 15.062702 4.730982 41 H 7.579308 5.315197 5.866287 13.989920 4.713850 42 H 6.400658 3.228130 2.152204 12.865249 4.014454 43 H 3.358708 7.332371 8.683293 7.747246 5.836507 44 H 7.092498 2.103195 2.149898 11.865594 4.960894 45 H 4.107476 8.278635 9.903428 5.634070 7.128747 46 H 2.448431 5.767209 7.925137 5.654349 4.831202 47 H 5.844943 9.673965 11.445067 3.492674 8.914863 48 H 4.844081 7.654266 9.803469 3.495211 7.231039 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823901 4.489787 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447957 5.911970 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843039 5.827832 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908207 2.534499 3.629884 6.126950 5.435963 22 C 3.914558 4.584132 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182666 6.530476 24 C 4.940821 5.567718 7.048562 5.332429 3.584192 25 C 5.644077 3.478100 4.237803 6.573177 6.146399 26 C 6.171471 6.703837 8.343152 6.608403 4.731173 27 C 5.220690 5.820160 7.063422 5.376943 4.121370 28 C 7.362929 7.831438 9.446996 7.683562 5.978547 29 C 6.583096 7.086886 8.333321 6.649092 5.506991 30 C 7.545432 8.004243 9.448403 7.706634 6.308485 31 C 8.919913 9.326015 10.747596 9.012803 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146350 2.575291 34 H 2.766661 1.089895 2.829638 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782919 3.749743 39 H 3.760718 3.872408 2.130288 3.644009 4.947969 40 H 5.149924 5.091997 3.427693 5.618949 6.467338 41 H 5.629705 5.714104 3.427708 5.393027 7.031345 42 H 5.100565 2.874674 3.937492 6.406015 5.621941 43 H 4.948865 5.462843 7.198157 5.796422 3.499114 44 H 6.491055 4.461079 5.036186 7.287879 6.982680 45 H 6.358793 6.879187 8.610630 6.916160 4.862342 46 H 4.567011 5.222695 6.218388 4.615554 3.712668 47 H 8.302761 8.732965 10.430683 8.659035 6.875661 48 H 7.045933 7.519682 8.582959 6.977687 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823787 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771547 4.309854 6.820044 4.534117 4.997560 22 C 6.660712 7.300263 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804683 1.470268 9.270598 9.173232 25 C 4.905294 4.346991 7.245180 5.578935 5.080782 26 C 9.131358 9.162630 2.511249 10.497058 10.527951 27 C 8.120313 7.586623 2.481812 9.422038 8.958023 28 C 10.327245 10.157322 3.780532 11.685491 11.535637 29 C 9.441326 8.755238 3.761825 10.726025 10.116300 30 C 10.472345 9.980838 4.273642 11.795668 11.354932 31 C 11.817822 11.198610 5.702537 13.126728 12.563011 32 H 2.737931 3.852546 4.308252 3.967817 4.819379 33 H 4.139407 4.492945 3.621669 5.471771 5.749704 34 H 2.893093 4.124676 4.785616 4.170443 5.119590 35 H 4.558655 3.845915 4.093758 5.577872 4.996518 36 H 3.360824 3.004089 5.346320 4.142323 3.846126 37 H 4.537180 4.632409 4.297352 5.498526 5.576799 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927862 3.401138 1.084138 42 H 3.702278 4.801588 7.094381 4.392817 5.368620 43 H 7.579188 8.339885 2.219944 8.920462 9.591683 44 H 5.792389 4.898227 7.949037 6.362534 5.538814 45 H 9.254306 9.553978 2.745193 10.622559 10.893551 46 H 7.358395 6.627601 2.668642 8.615047 7.987266 47 H 11.258204 11.187091 4.656342 12.625291 12.564218 48 H 9.781286 8.837853 4.629392 11.011244 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073538 8.852809 0.000000 24 C 7.807989 2.539193 9.807578 0.000000 25 C 2.089958 7.664447 5.631887 7.932271 0.000000 26 C 8.857056 3.028821 11.109147 1.403415 9.055279 27 C 7.962217 3.776222 9.767657 1.402980 7.730317 28 C 9.890743 4.412160 12.213930 2.425587 9.874990 29 C 9.095137 4.958602 11.002269 2.426154 8.670743 30 C 10.003708 5.219998 12.171353 2.803583 9.704500 31 C 11.227633 6.625271 13.442005 4.232498 10.777980 32 H 4.949322 4.213000 4.839758 5.688345 6.038053 33 H 3.201250 3.825266 6.132859 4.645025 3.870572 34 H 2.647806 4.607900 5.110943 6.047212 4.137262 35 H 6.405306 4.866559 5.734304 4.896562 6.523021 36 H 6.152446 5.780685 4.321941 6.396367 6.579981 37 H 7.008547 4.632704 5.936068 5.357788 7.591882 38 H 3.678725 5.670399 5.129835 5.621457 3.142204 39 H 4.691803 7.284387 3.373665 7.428692 4.286341 40 H 5.045822 8.512329 2.162479 9.984705 6.327352 41 H 5.781860 9.438573 2.145062 9.846778 5.547302 42 H 1.081159 6.943680 5.168481 8.197917 3.149533 43 H 7.613170 1.080622 9.823962 2.948922 8.471219 44 H 3.135537 8.483211 6.223121 8.494798 1.081424 45 H 9.016628 2.732670 11.352778 2.165018 9.442253 46 H 7.353232 4.039888 8.862671 2.146716 7.014007 47 H 10.746615 5.072575 13.204200 3.408813 10.791505 48 H 9.416192 5.900276 11.155529 3.409577 8.763957 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140965 8.076902 7.520175 8.393514 33 H 5.727315 4.951723 6.827945 6.189566 7.032406 34 H 7.076061 6.504475 8.294648 7.811332 8.625093 35 H 6.233213 4.686442 7.173818 5.873122 7.024612 36 H 7.689885 6.364712 8.749185 7.605096 8.717526 37 H 6.515951 5.551631 7.614034 6.803216 7.744573 38 H 6.946679 5.273880 7.800524 6.349331 7.545192 39 H 8.816282 7.031302 9.703133 8.107496 9.392807 40 H 11.152200 10.244754 12.389575 11.576158 12.589713 41 H 11.226823 9.501257 12.161819 10.581841 11.873465 42 H 9.178201 8.513804 10.292375 9.702689 10.536470 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616573 8.142265 10.323965 8.960393 10.027085 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349500 3.256751 0.000000 34 H 9.985995 2.608696 1.779508 0.000000 35 H 8.266600 3.059483 4.256096 4.744455 0.000000 36 H 9.996930 2.498634 4.714383 4.530201 1.776284 37 H 9.054082 2.475974 4.852739 4.878191 1.774342 38 H 8.712011 4.034416 2.594932 3.459952 3.484897 39 H 10.541859 4.311104 4.529482 4.582908 3.539242 40 H 13.947519 4.494089 6.149525 4.651345 6.448843 41 H 13.018725 5.798431 6.603175 6.119731 5.557042 42 H 11.806645 4.913068 3.585196 2.548467 6.841002 43 H 6.636062 5.145941 4.666832 5.390124 5.922846 44 H 11.003022 6.969289 4.764968 5.189423 7.118213 45 H 4.581693 6.841632 5.921472 7.089540 6.700845 46 H 4.598290 5.573135 4.474284 6.004379 3.824952 47 H 2.675034 8.954896 7.711452 9.130694 8.194656 48 H 2.675932 8.049134 6.686492 8.339383 6.087648 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818030 0.000000 39 H 3.156928 4.701299 2.419882 0.000000 40 H 4.946963 6.144646 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419385 7.185853 4.509529 5.359274 4.685729 43 H 6.815902 5.592978 6.665701 8.345522 9.351614 44 H 7.263749 8.337789 3.666703 4.672420 7.145979 45 H 8.002534 6.731878 7.467789 9.319663 11.188628 46 H 5.531354 4.935368 4.372014 6.015892 9.490361 47 H 9.736090 8.529795 8.827676 10.759602 13.291314 48 H 7.849307 7.213661 6.441276 8.084043 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242437 0.000000 43 H 10.483952 7.607971 0.000000 44 H 5.816734 4.166479 9.292103 0.000000 45 H 11.664038 9.214901 2.259815 10.086304 0.000000 46 H 8.483748 7.969138 4.792888 7.401129 4.297256 47 H 13.212229 11.100642 4.707229 11.247411 2.453508 48 H 10.526894 10.113278 6.344819 8.934403 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740140 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891863294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3035 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000002602 -0.000001749 2 9 0.000000338 -0.000001901 -0.000000336 3 9 -0.000000313 0.000001209 0.000000219 4 8 -0.000000217 0.000001236 0.000000512 5 7 -0.000000155 -0.000000673 0.000002719 6 7 -0.000000030 -0.000000274 -0.000001217 7 7 -0.000000009 0.000000272 0.000003205 8 7 0.000000017 -0.000001020 0.000004693 9 7 -0.000000427 0.000001855 -0.000000495 10 6 -0.000000113 0.000000069 0.000000230 11 6 0.000000095 -0.000000336 -0.000001339 12 6 0.000000208 -0.000001125 0.000001123 13 6 -0.000000172 0.000000350 0.000000210 14 6 -0.000000135 0.000000922 -0.000002314 15 6 0.000000244 -0.000000807 -0.000001481 16 6 0.000000188 -0.000000528 -0.000000303 17 6 -0.000000216 0.000001666 0.000000618 18 6 0.000000289 -0.000001031 -0.000001384 19 6 0.000000026 -0.000000359 -0.000000118 20 6 -0.000000392 0.000001980 0.000000462 21 6 0.000000258 -0.000001583 0.000003282 22 6 0.000000413 -0.000002340 -0.000001613 23 6 -0.000000086 0.000000922 0.000000432 24 6 0.000000098 -0.000000402 -0.000001234 25 6 -0.000000187 0.000000370 0.000004258 26 6 0.000000300 -0.000001119 -0.000001453 27 6 -0.000000172 0.000000928 -0.000000814 28 6 0.000000090 -0.000000556 -0.000001295 29 6 -0.000000259 0.000001520 -0.000000583 30 6 -0.000000153 0.000000766 -0.000000818 31 6 -0.000000066 0.000001464 -0.000000766 32 1 0.000000287 -0.000001129 -0.000001660 33 1 0.000000185 -0.000001202 0.000001201 34 1 0.000000363 -0.000001988 0.000000803 35 1 -0.000000258 0.000001679 -0.000002013 36 1 -0.000000154 0.000001305 -0.000002279 37 1 -0.000000009 0.000000573 -0.000003371 38 1 -0.000000282 0.000001303 0.000001505 39 1 -0.000000469 0.000002464 0.000000660 40 1 0.000000253 -0.000001152 -0.000000267 41 1 -0.000000584 0.000002991 0.000000702 42 1 0.000000386 -0.000002374 0.000002967 43 1 0.000000645 -0.000003166 -0.000001853 44 1 -0.000000339 0.000001082 0.000005123 45 1 0.000000452 -0.000002183 -0.000001783 46 1 -0.000000266 0.000001492 -0.000000612 47 1 0.000000259 -0.000001131 -0.000001468 48 1 -0.000000466 0.000002564 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005123 RMS 0.000001399 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 0.000000041 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 20 106 DE= -1.00D-11 DEPred=-4.44D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00062 0.00169 0.00292 0.00338 0.00511 Eigenvalues --- 0.00557 0.00955 0.01260 0.01494 0.01519 Eigenvalues --- 0.01803 0.01914 0.01981 0.02057 0.02065 Eigenvalues --- 0.02125 0.02134 0.02159 0.02161 0.02179 Eigenvalues --- 0.02186 0.02191 0.02202 0.02226 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02296 0.02473 Eigenvalues --- 0.02506 0.02714 0.02891 0.03866 0.04385 Eigenvalues --- 0.04871 0.05003 0.05442 0.05600 0.05665 Eigenvalues --- 0.05687 0.05897 0.06122 0.06662 0.06952 Eigenvalues --- 0.07468 0.08200 0.08520 0.09328 0.12304 Eigenvalues --- 0.14451 0.14894 0.15698 0.15971 0.15985 Eigenvalues --- 0.16001 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16020 0.16091 0.16124 0.16881 0.17464 Eigenvalues --- 0.17828 0.18829 0.20091 0.21891 0.22171 Eigenvalues --- 0.22715 0.22780 0.23371 0.23851 0.24141 Eigenvalues --- 0.24190 0.24640 0.24805 0.24949 0.25010 Eigenvalues --- 0.25184 0.25784 0.25840 0.26260 0.26939 Eigenvalues --- 0.27748 0.28476 0.29017 0.29590 0.30840 Eigenvalues --- 0.32312 0.32853 0.33985 0.34443 0.34485 Eigenvalues --- 0.34517 0.34552 0.34836 0.34964 0.35359 Eigenvalues --- 0.35401 0.35428 0.35440 0.35477 0.35541 Eigenvalues --- 0.35580 0.35663 0.35749 0.36006 0.36095 Eigenvalues --- 0.36461 0.41148 0.41932 0.42236 0.42416 Eigenvalues --- 0.42943 0.43823 0.45077 0.45638 0.46372 Eigenvalues --- 0.46573 0.46707 0.47297 0.47460 0.47577 Eigenvalues --- 0.47730 0.48865 0.49269 0.50142 0.52139 Eigenvalues --- 0.53053 0.53933 0.55856 0.56623 0.61080 Eigenvalues --- 0.64077 0.66328 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.96929033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21701 0.78299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 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D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.935364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718976 2.571734 2 9 0 -3.568841 -1.114870 1.743982 3 9 0 -7.012121 -1.112367 -1.424072 4 8 0 -0.871096 0.270608 -1.266946 5 7 0 -2.118240 2.042416 0.710880 6 7 0 1.546816 -1.022801 0.238436 7 7 0 -1.809855 2.736457 -0.406740 8 7 0 -3.471547 3.764279 0.718455 9 7 0 8.643701 0.965880 -1.664655 10 6 0 -1.558202 -0.216471 -0.142145 11 6 0 -0.888705 -1.568579 0.262964 12 6 0 -1.428079 0.804227 1.013338 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805902 -2.525827 -0.929198 15 6 0 0.475536 -1.388876 0.874218 16 6 0 -3.968698 -0.894938 0.470490 17 6 0 -3.518010 -0.261956 -1.770235 18 6 0 2.648905 -0.973439 1.062964 19 6 0 -5.305007 -1.120566 0.183591 20 6 0 -4.850699 -0.475120 -2.109713 21 6 0 -3.110334 2.667031 1.364993 22 6 0 2.401547 -1.319459 2.369132 23 6 0 -5.723651 -0.901294 -1.120643 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651649 3.756996 -0.358233 26 6 0 5.123765 -0.594152 1.256830 27 6 0 4.009817 -0.135944 -0.835961 28 6 0 6.332508 -0.201096 0.706613 29 6 0 5.213781 0.258826 -1.397577 30 6 0 6.385034 0.229468 -0.627707 31 6 0 7.630007 0.635310 -1.199665 32 1 0 -1.532182 -2.011900 1.029106 33 1 0 -0.368552 1.026908 1.163415 34 1 0 -1.846964 0.412234 1.940025 35 1 0 -0.149326 -2.116088 -1.698034 36 1 0 -1.796412 -2.689596 -1.361309 37 1 0 -0.407169 -3.491257 -0.606834 38 1 0 -1.060916 1.227209 -1.329411 39 1 0 -2.812358 0.062966 -2.526413 40 1 0 -5.990989 -1.455106 0.952552 41 1 0 -5.211086 -0.316730 -3.119856 42 1 0 -3.525284 2.297376 2.292396 43 1 0 3.084628 -1.357255 3.205622 44 1 0 -2.664880 4.518218 -1.126246 45 1 0 5.105335 -0.931641 2.287828 46 1 0 3.098894 -0.115146 -1.423498 47 1 0 7.238907 -0.227599 1.301982 48 1 0 5.253823 0.591346 -2.429474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617028 4.273531 6.296785 0.000000 5 N 5.082219 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333395 8.719367 3.128159 4.801187 7 N 5.938627 4.748932 6.550723 2.775181 1.351247 8 N 7.163057 4.986709 6.395918 4.786429 2.190048 9 N 9.353604 12.848911 15.794991 9.548452 11.073459 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095183 6.384349 2.817512 5.028015 15 C 1.750721 4.145909 7.837321 3.025209 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746467 3.664071 18 C 2.538467 6.256529 9.976977 4.400743 5.651993 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965212 3.828398 6.106281 4.205250 1.342482 22 C 1.712683 6.006514 10.151277 5.143887 5.872008 23 C 7.496050 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634911 11.136476 5.195812 6.602809 25 C 7.080387 5.384759 6.622721 4.018835 2.089812 26 C 4.705028 8.721804 12.439273 6.561678 7.726331 27 C 4.975406 8.065386 11.080721 4.916741 6.685136 28 C 6.079799 9.997391 13.544347 7.483939 8.743484 29 C 6.293331 9.428197 12.302583 6.086290 7.834879 30 C 6.767833 10.320455 13.487716 7.284349 8.796834 31 C 8.192770 11.710780 14.747767 8.509188 10.032868 32 H 2.768924 2.337454 6.070995 3.304351 4.108797 33 H 3.281921 3.894370 7.443695 2.594455 2.073030 34 H 3.417230 2.309836 6.349835 3.355151 2.059583 35 H 4.381173 4.954089 6.941215 2.530437 5.193520 36 H 4.784080 3.906930 5.449331 3.102889 5.175855 37 H 3.818351 4.601057 7.067700 3.847415 5.940174 38 H 5.212759 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936272 2.570783 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456310 6.131600 4.880719 2.132128 43 H 2.447494 6.816436 11.110282 6.188825 6.697114 44 H 8.014280 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693139 12.674525 7.056879 7.969430 46 H 4.904955 7.449233 10.160072 3.991758 6.035655 47 H 6.779534 10.853112 14.536367 8.521722 9.646687 48 H 7.116723 9.907992 12.424445 6.242513 8.143386 6 7 8 9 10 6 N 0.000000 7 N 5.080896 0.000000 8 N 6.952016 2.254707 0.000000 9 N 7.611989 10.676803 12.660549 0.000000 10 C 3.230502 2.975420 4.499766 10.382428 0.000000 11 C 2.496045 4.453128 5.942888 10.050172 1.562221 12 C 3.576102 2.428145 3.608965 10.422981 1.547222 13 C 4.672471 3.426077 4.412439 11.827506 1.535093 14 C 3.026176 5.382612 7.027508 10.100887 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521875 4.314761 4.692223 12.926489 2.578010 17 C 5.501464 3.710443 4.733530 12.223991 2.548253 18 C 1.377274 5.983636 7.747555 6.865744 4.441288 19 C 6.852740 5.238435 5.244937 14.224477 3.868080 20 C 6.836809 4.739312 5.279498 13.578417 3.844316 21 C 6.047564 2.198887 1.323798 12.256836 3.604880 22 C 2.314830 6.472390 7.941182 7.775519 4.816919 23 C 7.397401 5.390796 5.497438 14.498382 4.333290 24 C 2.453698 6.695431 8.589952 5.395712 5.549990 25 C 6.389803 1.323809 1.353345 11.708202 4.126835 26 C 3.743719 7.869912 9.652211 4.833087 6.837284 27 C 2.829702 6.504113 8.578972 4.834629 5.611657 28 C 4.878240 8.727362 10.575624 3.510892 7.936241 29 C 4.214942 7.513446 9.602121 3.512208 6.903750 30 C 5.072153 8.572633 10.557426 2.592130 7.970548 31 C 6.467045 9.703326 11.692482 1.163215 9.288006 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953900 2.732270 4.161703 9.445762 2.160033 34 H 4.058630 3.303134 3.920167 11.106498 2.194103 35 H 2.796800 5.288855 7.173235 9.317563 2.830948 36 H 4.063812 5.509394 6.984554 11.065735 2.767571 37 H 3.259726 6.386860 7.986840 10.144127 3.502147 38 H 3.784303 1.920953 4.054828 9.713921 1.934193 39 H 5.275005 3.556062 4.966228 11.523853 2.708455 40 H 7.583888 6.074435 5.800377 15.062706 4.730981 41 H 7.579308 5.315197 5.866282 13.989919 4.713850 42 H 6.400666 3.228130 2.152204 12.865276 4.014453 43 H 3.358708 7.332367 8.683291 7.747248 5.836506 44 H 7.092505 2.103195 2.149898 11.865622 4.960894 45 H 4.107478 8.278616 9.903409 5.634070 7.128742 46 H 2.448429 5.767256 7.925187 5.654349 4.831218 47 H 5.844944 9.673957 11.445061 3.492674 8.914861 48 H 4.844080 7.654312 9.803522 3.495211 7.231052 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631526 4.920517 18 C 3.675442 4.447961 5.911971 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534498 3.629881 6.126948 5.435964 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073100 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567726 7.048564 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171472 6.703836 8.343151 6.608407 4.731174 27 C 5.220689 5.820183 7.063429 5.376931 4.121370 28 C 7.362930 7.831440 9.446996 7.683564 5.978547 29 C 6.583095 7.086909 8.333328 6.649080 5.506990 30 C 7.545432 8.004256 9.448407 7.706628 6.308485 31 C 8.919913 9.326030 10.747600 9.012796 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107861 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749742 39 H 3.760719 3.872407 2.130288 3.644010 4.947968 40 H 5.149924 5.091997 3.427693 5.618946 6.467339 41 H 5.629705 5.714104 3.427708 5.393027 7.031345 42 H 5.100563 2.874674 3.937488 6.406012 5.621943 43 H 4.948865 5.462841 7.198157 5.796423 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982681 45 H 6.358795 6.879175 8.610627 6.916171 4.862344 46 H 4.567008 5.222729 6.218399 4.615534 3.712667 47 H 8.302762 8.732962 10.430681 8.659040 6.875662 48 H 7.045931 7.519713 8.582969 6.977669 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823787 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771544 4.309851 6.820050 4.534113 4.997555 22 C 6.660712 7.300262 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919240 7.804683 1.470268 9.270600 9.173232 25 C 4.905293 4.346989 7.245184 5.578933 5.080779 26 C 9.131358 9.162628 2.511249 10.497059 10.527949 27 C 8.120319 7.586627 2.481812 9.422044 8.958026 28 C 10.327246 10.157321 3.780532 11.685492 11.535636 29 C 9.441334 8.755242 3.761825 10.726030 10.116303 30 C 10.472350 9.980839 4.273642 11.795671 11.354933 31 C 11.817827 11.198612 5.702537 13.126731 12.563012 32 H 2.737932 3.852548 4.308252 3.967818 4.819381 33 H 4.139407 4.492945 3.621675 5.471771 5.749704 34 H 2.893093 4.124676 4.785621 4.170443 5.119590 35 H 4.558652 3.845913 4.093758 5.577869 4.996515 36 H 3.360820 3.004089 5.346320 4.142319 3.846126 37 H 4.537179 4.632409 4.297350 5.498524 5.576799 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702274 4.801583 7.094388 4.392812 5.368615 43 H 7.579188 8.339883 2.219944 8.920463 9.591682 44 H 5.792389 4.898226 7.949041 6.362533 5.538812 45 H 9.254304 9.553974 2.745193 10.622557 10.893548 46 H 7.358405 6.627608 2.668642 8.615054 7.987271 47 H 11.258203 11.187089 4.656342 12.625291 12.564215 48 H 9.781295 8.837860 4.629392 11.011251 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073534 8.852809 0.000000 24 C 7.808001 2.539194 9.807580 0.000000 25 C 2.089958 7.664444 5.631885 7.932281 0.000000 26 C 8.857054 3.028821 11.109147 1.403415 9.055274 27 C 7.962249 3.776223 9.767660 1.402980 7.730351 28 C 9.890747 4.412160 12.213930 2.425587 9.874992 29 C 9.095171 4.958603 11.002272 2.426154 8.670780 30 C 10.003729 5.219999 12.171354 2.803583 9.704521 31 C 11.227657 6.625271 13.442007 4.232498 10.778004 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825264 6.132859 4.645036 3.870572 34 H 2.647805 4.607900 5.110943 6.047220 4.137262 35 H 6.405305 4.866561 5.734300 4.896560 6.523022 36 H 6.152443 5.780686 4.321938 6.396364 6.579980 37 H 7.008545 4.632706 5.936067 5.357783 7.591882 38 H 3.678724 5.670395 5.129835 5.621461 3.142204 39 H 4.691799 7.284385 3.373665 7.428692 4.286338 40 H 5.045819 8.512330 2.162479 9.984708 6.327351 41 H 5.781855 9.438572 2.145062 9.846778 5.547299 42 H 1.081159 6.943681 5.168476 8.197930 3.149533 43 H 7.613170 1.080622 9.823962 2.948922 8.471216 44 H 3.135537 8.483208 6.223120 8.494808 1.081424 45 H 9.016611 2.732669 11.352776 2.165018 9.442232 46 H 7.353278 4.039890 8.862677 2.146716 7.014058 47 H 10.746611 5.072575 13.204199 3.408813 10.791497 48 H 9.416239 5.900277 11.155534 3.409578 8.764009 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520173 8.393513 33 H 5.727313 4.951751 6.827947 6.189594 7.032422 34 H 7.076061 6.504496 8.294651 7.811354 8.625106 35 H 6.233218 4.686428 7.173820 5.873109 7.024607 36 H 7.689889 6.364701 8.749186 7.605085 8.717521 37 H 6.515956 5.551611 7.614036 6.803196 7.744563 38 H 6.946673 5.273898 7.800523 6.349349 7.545200 39 H 8.816280 7.031306 9.703131 8.107499 9.392808 40 H 11.152201 10.244759 12.389576 11.576163 12.589717 41 H 11.226821 9.501259 12.161817 10.581842 11.873464 42 H 9.178201 8.513835 10.292381 9.702723 10.536491 43 H 2.922019 4.322264 4.257989 5.323011 5.301394 44 H 9.616567 8.142300 10.323966 8.960431 10.027106 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349518 3.256750 0.000000 34 H 9.986010 2.608695 1.779508 0.000000 35 H 8.266594 3.059483 4.256099 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530200 1.776284 37 H 9.054070 2.475975 4.852740 4.878190 1.774342 38 H 8.712021 4.034416 2.594931 3.459952 3.484898 39 H 10.541860 4.311106 4.529482 4.582908 3.539241 40 H 13.947523 4.494090 6.149525 4.651345 6.448840 41 H 13.018724 5.798433 6.603174 6.119731 5.557039 42 H 11.806670 4.913066 3.585197 2.548467 6.841001 43 H 6.636063 5.145941 4.666829 5.390123 5.922848 44 H 11.003047 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921457 7.089529 6.700856 46 H 4.598290 5.573132 4.474326 6.004409 3.824928 47 H 2.675034 8.954897 7.711448 9.130692 8.194661 48 H 2.675932 8.049132 6.686529 8.339411 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946958 6.144644 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419380 7.185850 4.509529 5.359270 4.685724 43 H 6.815903 5.592980 6.665696 8.345520 9.351616 44 H 7.263750 8.337789 3.666704 4.672418 7.145979 45 H 8.002544 6.731894 7.467777 9.319658 11.188627 46 H 5.531336 4.935336 4.372045 6.015899 9.490368 47 H 9.736094 8.529802 8.827669 10.759599 13.291314 48 H 7.849291 7.213632 6.441303 8.084050 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242432 0.000000 43 H 10.483952 7.607972 0.000000 44 H 5.816732 4.166479 9.292099 0.000000 45 H 11.664035 9.214887 2.259812 10.086282 0.000000 46 H 8.483751 7.969182 4.792890 7.401182 4.297257 47 H 13.212227 11.100641 4.707229 11.247402 2.453507 48 H 10.526897 10.113323 6.344821 8.934459 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889578111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 3385 2815. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000519 -0.000002603 -0.000001747 2 9 0.000000346 -0.000001889 -0.000000376 3 9 -0.000000232 0.000001222 0.000000260 4 8 -0.000000245 0.000001237 0.000000518 5 7 0.000000143 -0.000000797 0.000002462 6 7 0.000000042 -0.000000232 -0.000001193 7 7 -0.000000204 0.000000380 0.000003223 8 7 0.000000034 -0.000000812 0.000004493 9 7 -0.000000352 0.000001893 -0.000000526 10 6 0.000000003 0.000000104 0.000000160 11 6 0.000000134 -0.000000339 -0.000001329 12 6 0.000000168 -0.000001101 0.000001169 13 6 -0.000000059 0.000000382 0.000000194 14 6 -0.000000111 0.000000916 -0.000002308 15 6 0.000000221 -0.000000849 -0.000001462 16 6 0.000000152 -0.000000598 -0.000000038 17 6 -0.000000355 0.000001667 0.000000429 18 6 0.000000270 -0.000001027 -0.000001386 19 6 0.000000000 -0.000000359 -0.000000105 20 6 -0.000000361 0.000001973 0.000000516 21 6 0.000000141 -0.000001501 0.000003392 22 6 0.000000472 -0.000002330 -0.000001710 23 6 -0.000000162 0.000000952 0.000000250 24 6 0.000000086 -0.000000415 -0.000001219 25 6 -0.000000124 0.000000216 0.000004363 26 6 0.000000218 -0.000001149 -0.000001476 27 6 -0.000000160 0.000000921 -0.000000743 28 6 0.000000125 -0.000000574 -0.000001258 29 6 -0.000000311 0.000001541 -0.000000623 30 6 -0.000000143 0.000000780 -0.000000834 31 6 -0.000000143 0.000001433 -0.000000726 32 1 0.000000237 -0.000001119 -0.000001650 33 1 0.000000189 -0.000001211 0.000001194 34 1 0.000000342 -0.000002028 0.000000850 35 1 -0.000000254 0.000001687 -0.000002018 36 1 -0.000000180 0.000001302 -0.000002293 37 1 -0.000000011 0.000000577 -0.000003362 38 1 -0.000000287 0.000001276 0.000001532 39 1 -0.000000461 0.000002451 0.000000677 40 1 0.000000230 -0.000001149 -0.000000259 41 1 -0.000000563 0.000002981 0.000000742 42 1 0.000000349 -0.000002439 0.000003091 43 1 0.000000627 -0.000003175 -0.000001855 44 1 -0.000000342 0.000001046 0.000005153 45 1 0.000000458 -0.000002197 -0.000001802 46 1 -0.000000257 0.000001509 -0.000000604 47 1 0.000000265 -0.000001141 -0.000001480 48 1 -0.000000458 0.000002587 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000016 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 20 107 DE= -1.36D-11 DEPred=-9.94D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00233 0.00302 0.00340 0.00486 Eigenvalues --- 0.00551 0.00947 0.01246 0.01494 0.01522 Eigenvalues --- 0.01804 0.01912 0.01978 0.02057 0.02065 Eigenvalues --- 0.02125 0.02134 0.02158 0.02162 0.02179 Eigenvalues --- 0.02187 0.02191 0.02202 0.02225 0.02232 Eigenvalues --- 0.02242 0.02260 0.02268 0.02297 0.02472 Eigenvalues --- 0.02506 0.02717 0.02881 0.03855 0.04362 Eigenvalues --- 0.04809 0.04990 0.05444 0.05597 0.05678 Eigenvalues --- 0.05686 0.05895 0.06037 0.06630 0.06960 Eigenvalues --- 0.07441 0.08153 0.08379 0.09325 0.12160 Eigenvalues --- 0.14227 0.14825 0.15676 0.15967 0.15977 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16018 0.16093 0.16116 0.16871 0.17460 Eigenvalues --- 0.17788 0.18759 0.20025 0.21870 0.22155 Eigenvalues --- 0.22711 0.22724 0.23352 0.23797 0.24151 Eigenvalues --- 0.24174 0.24641 0.24805 0.24950 0.25008 Eigenvalues --- 0.25170 0.25785 0.25816 0.26235 0.26896 Eigenvalues --- 0.27737 0.28423 0.29089 0.29593 0.30526 Eigenvalues --- 0.32228 0.32842 0.33838 0.34443 0.34488 Eigenvalues --- 0.34511 0.34552 0.34834 0.34967 0.35312 Eigenvalues --- 0.35398 0.35413 0.35439 0.35478 0.35537 Eigenvalues --- 0.35579 0.35651 0.35720 0.35991 0.36115 Eigenvalues --- 0.36393 0.41120 0.41906 0.42183 0.42393 Eigenvalues --- 0.42939 0.43678 0.44959 0.45605 0.46382 Eigenvalues --- 0.46580 0.46715 0.47261 0.47456 0.47570 Eigenvalues --- 0.47719 0.48820 0.49275 0.50030 0.51964 Eigenvalues --- 0.53030 0.53842 0.55725 0.56577 0.61011 Eigenvalues --- 0.64049 0.66160 1.25971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.56890254D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60584 0.39416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 -0.00000 0.00000 0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 -0.00000 0.00000 0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 -0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 -0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 -0.00000 0.00000 0.00000 2.08303 A40 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 -0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 -0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 -0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 -0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 -0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 -0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 -0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 0.00000 2.07217 A66 2.00263 0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 -0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10118 0.00000 -0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 -0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 -0.00000 -0.00000 0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 -0.00000 0.00000 2.09931 A77 2.09229 -0.00000 -0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 -0.00000 0.00000 0.00000 2.09125 A79 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 -0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D1 0.00663 -0.00000 -0.00000 0.00000 0.00000 0.00663 D2 3.12084 -0.00000 -0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D4 3.13372 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 -0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 -0.00000 0.00000 0.00000 -0.71982 D7 1.40335 -0.00000 -0.00000 0.00000 0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D9 -0.00062 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D10 -0.98497 -0.00000 0.00000 -0.00000 -0.00000 -0.98498 D11 1.10104 -0.00000 0.00000 -0.00000 -0.00000 1.10104 D12 -3.12288 0.00000 0.00000 -0.00000 -0.00000 -3.12288 D13 2.12110 -0.00000 0.00000 -0.00001 -0.00001 2.12110 D14 -2.07607 -0.00000 0.00000 -0.00001 -0.00001 -2.07607 D15 -0.01680 -0.00000 0.00000 -0.00001 -0.00001 -0.01680 D16 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 0.00000 -0.00000 0.00000 0.00000 -3.13911 D18 -3.11348 0.00000 -0.00000 0.00000 0.00000 -3.11348 D19 0.03504 0.00000 -0.00000 0.00000 0.00000 0.03504 D20 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 -0.00000 -0.00000 -0.00000 -0.00000 0.00375 D23 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D24 0.00554 0.00000 -0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 -0.00000 0.00000 0.00000 0.00726 D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 -0.00000 -0.00000 0.00000 0.00000 3.13839 D30 -0.91718 0.00000 0.00000 -0.00000 -0.00000 -0.91719 D31 1.25163 0.00000 0.00000 -0.00000 -0.00000 1.25162 D32 -2.98316 0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00000 -0.00000 -2.98740 D34 -0.81859 -0.00000 0.00000 -0.00000 -0.00000 -0.81860 D35 1.22980 0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17901 -0.00000 0.00000 -0.00000 -0.00000 1.17901 D37 -2.93536 -0.00000 0.00000 -0.00000 -0.00000 -2.93537 D38 -0.88697 0.00000 0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 -0.00000 -0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 -0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 -0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 -0.00000 -0.00000 0.00000 0.00000 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3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 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 0.000013 0.000004 NO Predicted change in Energy=-5.058929D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718951 2.571742 2 9 0 -3.568845 -1.114875 1.743979 3 9 0 -7.012114 -1.112378 -1.424087 4 8 0 -0.871094 0.270618 -1.266938 5 7 0 -2.118252 2.042418 0.710887 6 7 0 1.546819 -1.022797 0.238438 7 7 0 -1.809863 2.736463 -0.406730 8 7 0 -3.471569 3.764273 0.718457 9 7 0 8.643709 0.965851 -1.664669 10 6 0 -1.558202 -0.216466 -0.142140 11 6 0 -0.888702 -1.568572 0.262969 12 6 0 -1.428087 0.804231 1.013345 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805897 -2.525820 -0.929194 15 6 0 0.475539 -1.388866 0.874223 16 6 0 -3.968699 -0.894942 0.470486 17 6 0 -3.518005 -0.261954 -1.770236 18 6 0 2.648908 -0.973431 1.062966 19 6 0 -5.305006 -1.120574 0.183582 20 6 0 -4.850693 -0.475122 -2.109719 21 6 0 -3.110355 2.667024 1.364994 22 6 0 2.401549 -1.319438 2.369137 23 6 0 -5.723646 -0.901301 -1.120653 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651663 3.756998 -0.358225 26 6 0 5.123771 -0.594163 1.256824 27 6 0 4.009819 -0.135939 -0.835961 28 6 0 6.332515 -0.201114 0.706604 29 6 0 5.213785 0.258823 -1.397580 30 6 0 6.385040 0.229454 -0.627715 31 6 0 7.630014 0.635288 -1.199676 32 1 0 -1.532178 -2.011895 1.029111 33 1 0 -0.368562 1.026916 1.163426 34 1 0 -1.846974 0.412235 1.940030 35 1 0 -0.149324 -2.116078 -1.698030 36 1 0 -1.796407 -2.689592 -1.361303 37 1 0 -0.407160 -3.491248 -0.606830 38 1 0 -1.060916 1.227218 -1.329401 39 1 0 -2.812352 0.062972 -2.526411 40 1 0 -5.990989 -1.455119 0.952540 41 1 0 -5.211077 -0.316730 -3.119863 42 1 0 -3.525308 2.297366 2.292393 43 1 0 3.084629 -1.357227 3.205627 44 1 0 -2.664893 4.518221 -1.126237 45 1 0 5.105342 -0.931656 2.287821 46 1 0 3.098894 -0.115133 -1.423496 47 1 0 7.238916 -0.227627 1.301969 48 1 0 5.253825 0.591346 -2.429476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617021 4.273531 6.296785 0.000000 5 N 5.082210 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333400 8.719367 3.128160 4.801197 7 N 5.938615 4.748934 6.550725 2.775182 1.351247 8 N 7.163049 4.986707 6.395911 4.786427 2.190048 9 N 9.353604 12.848922 15.794990 9.548457 11.073485 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678656 2.966419 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918584 14 C 3.914548 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145912 7.837322 3.025206 4.304432 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664069 18 C 2.538467 6.256536 9.976978 4.400741 5.652001 19 C 6.534991 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828395 6.106274 4.205248 1.342482 22 C 1.712683 6.006520 10.151280 5.143881 5.872008 23 C 7.496052 3.590946 1.340439 4.994201 5.001887 24 C 3.979873 7.634919 11.136476 5.195812 6.602824 25 C 7.080377 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721814 12.439274 6.561679 7.726352 27 C 4.975406 8.065392 11.080719 4.916741 6.685150 28 C 6.079799 9.997402 13.544348 7.483942 8.743507 29 C 6.293331 9.428204 12.302581 6.086293 7.834897 30 C 6.767833 10.320465 13.487715 7.284352 8.796856 31 C 8.192770 11.710791 14.747766 8.509192 10.032893 32 H 2.768925 2.337455 6.070998 3.304351 4.108796 33 H 3.281910 3.894371 7.443695 2.594455 2.073030 34 H 3.417224 2.309837 6.349835 3.355151 2.059582 35 H 4.381178 4.954085 6.941207 2.530437 5.193520 36 H 4.784084 3.906923 5.449325 3.102894 5.175854 37 H 3.818359 4.601055 7.067698 3.847416 5.940174 38 H 5.212750 4.606601 6.395266 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323332 3.857470 40 H 6.936276 2.570782 2.609316 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459467 42 H 5.871468 3.456305 6.131590 4.880717 2.132128 43 H 2.447494 6.816442 11.110285 6.188818 6.697111 44 H 8.014269 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693150 12.674528 7.056881 7.969451 46 H 4.904955 7.449237 10.160068 3.991757 6.035663 47 H 6.779534 10.853124 14.536369 8.521725 9.646714 48 H 7.116723 9.907998 12.424441 6.242515 8.143403 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952027 2.254707 0.000000 9 N 7.611989 10.676828 12.660585 0.000000 10 C 3.230506 2.975421 4.499764 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576112 2.428145 3.608965 10.423001 1.547222 13 C 4.672473 3.426078 4.412434 11.827510 1.535093 14 C 3.026172 5.382614 7.027505 10.100879 2.553142 15 C 1.298411 4.886945 6.492978 8.871847 2.558049 16 C 5.521878 4.314763 4.692218 12.926495 2.578010 17 C 5.501463 3.710444 4.733524 12.223990 2.548253 18 C 1.377274 5.983641 7.747565 6.865744 4.441290 19 C 6.852742 5.238437 5.244932 14.224481 3.868080 20 C 6.836808 4.739313 5.279491 13.578415 3.844315 21 C 6.047576 2.198887 1.323798 12.256870 3.604878 22 C 2.314830 6.472385 7.941183 7.775519 4.816917 23 C 7.397402 5.390798 5.497431 14.498382 4.333290 24 C 2.453697 6.695442 8.589971 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708233 4.126834 26 C 3.743718 7.869928 9.652237 4.833087 6.837290 27 C 2.829702 6.504124 8.578988 4.834629 5.611660 28 C 4.878240 8.727382 10.575656 3.510892 7.936247 29 C 4.214942 7.513462 9.602144 3.512208 6.903755 30 C 5.072153 8.572653 10.557456 2.592131 7.970554 31 C 6.467045 9.703349 11.692516 1.163215 9.288013 32 H 3.329219 4.968466 6.100972 10.939474 2.143845 33 H 2.953914 2.732269 4.161704 9.445786 2.160034 34 H 4.058641 3.303134 3.920167 11.106520 2.194103 35 H 2.796797 5.288856 7.173232 9.317555 2.830947 36 H 4.063808 5.509397 6.984550 11.065727 2.767572 37 H 3.259718 6.386861 7.986837 10.144111 3.502147 38 H 3.784306 1.920954 4.054826 9.713932 1.934194 39 H 5.275003 3.556063 4.966222 11.523850 2.708455 40 H 7.583891 6.074437 5.800372 15.062711 4.730981 41 H 7.579306 5.315198 5.866274 13.989914 4.713850 42 H 6.400679 3.228130 2.152204 12.865312 4.014450 43 H 3.358708 7.332358 8.683290 7.747248 5.836503 44 H 7.092513 2.103195 2.149898 11.865653 4.960894 45 H 4.107476 8.278633 9.903437 5.634071 7.128747 46 H 2.448431 5.767262 7.925196 5.654349 4.831220 47 H 5.844943 9.673980 11.445097 3.492675 8.914868 48 H 4.844080 7.654327 9.803543 3.495211 7.231057 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823895 4.489790 17 C 3.571331 3.640444 1.397044 3.631524 4.920516 18 C 3.675442 4.447969 5.911972 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843032 5.827835 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629876 6.126945 5.435966 22 C 3.914558 4.584130 6.196349 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182660 6.530477 24 C 4.940820 5.567739 7.048566 5.332421 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171471 6.703852 8.343155 6.608399 4.731174 27 C 5.220689 5.820195 7.063430 5.376927 4.121370 28 C 7.362929 7.831459 9.447000 7.683555 5.978547 29 C 6.583095 7.086924 8.333330 6.649075 5.506990 30 C 7.545432 8.004274 9.448411 7.706621 6.308485 31 C 8.919913 9.326049 10.747604 9.012788 7.719117 32 H 1.094335 2.818093 2.631796 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766661 1.089895 2.829638 4.236562 3.126336 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782921 3.749739 39 H 3.760719 3.872406 2.130288 3.644010 4.947966 40 H 5.149923 5.091997 3.427693 5.618941 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031343 42 H 5.100561 2.874674 3.937482 6.406008 5.621946 43 H 4.948865 5.462839 7.198156 5.796426 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358793 6.879192 8.610631 6.916162 4.862343 46 H 4.567009 5.222737 6.218399 4.615533 3.712667 47 H 8.302761 8.732982 10.430686 8.659030 6.875662 48 H 7.045931 7.519726 8.582970 6.977665 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823785 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771539 4.309844 6.820062 4.534108 4.997548 22 C 6.660716 7.300260 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919244 7.804682 1.470268 9.270603 9.173231 25 C 4.905292 4.346986 7.245191 5.578933 5.080777 26 C 9.131364 9.162628 2.511249 10.497064 10.527949 27 C 8.120322 7.586625 2.481812 9.422045 8.958022 28 C 10.327253 10.157321 3.780532 11.685497 11.535635 29 C 9.441337 8.755240 3.761825 10.726032 10.116300 30 C 10.472355 9.980839 4.273642 11.795675 11.354931 31 C 11.817833 11.198611 5.702537 13.126735 12.563010 32 H 2.737934 3.852551 4.308252 3.967821 4.819384 33 H 4.139407 4.492945 3.621685 5.471772 5.749704 34 H 2.893094 4.124676 4.785632 4.170444 5.119589 35 H 4.558647 3.845907 4.093756 5.577862 4.996508 36 H 3.360814 3.004089 5.346318 4.142312 3.846123 37 H 4.537177 4.632409 4.297345 5.498522 5.576798 38 H 4.024718 2.906759 4.932451 5.080703 4.227204 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153098 3.866886 8.654019 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702266 4.801575 7.094403 4.392803 5.368605 43 H 7.579192 8.339881 2.219944 8.920467 9.591681 44 H 5.792389 4.898224 7.949046 6.362533 5.538811 45 H 9.254311 9.553975 2.745193 10.622563 10.893549 46 H 7.358406 6.627604 2.668642 8.615053 7.987266 47 H 11.258211 11.187090 4.656342 12.625297 12.564216 48 H 9.781297 8.837857 4.629392 11.011251 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073527 8.852811 0.000000 24 C 7.808020 2.539193 9.807580 0.000000 25 C 2.089958 7.664441 5.631884 7.932295 0.000000 26 C 8.857080 3.028821 11.109149 1.403415 9.055295 27 C 7.962266 3.776222 9.767659 1.402980 7.730364 28 C 9.890777 4.412160 12.213932 2.425587 9.875017 29 C 9.095193 4.958602 11.002271 2.426154 8.670799 30 C 10.003757 5.219999 12.171355 2.803583 9.704546 31 C 11.227689 6.625271 13.442007 4.232498 10.778033 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201252 3.825262 6.132859 4.645052 3.870572 34 H 2.647805 4.607903 5.110943 6.047235 4.137262 35 H 6.405302 4.866563 5.734293 4.896555 6.523021 36 H 6.152438 5.780687 4.321933 6.396360 6.579981 37 H 7.008543 4.632708 5.936065 5.357773 7.591881 38 H 3.678723 5.670389 5.129835 5.621464 3.142204 39 H 4.691794 7.284382 3.373665 7.428689 4.286336 40 H 5.045814 8.512335 2.162479 9.984712 6.327350 41 H 5.781848 9.438571 2.145062 9.846774 5.547296 42 H 1.081159 6.943687 5.168466 8.197951 3.149533 43 H 7.613170 1.080622 9.823964 2.948922 8.471210 44 H 3.135537 8.483203 6.223119 8.494821 1.081424 45 H 9.016639 2.732670 11.352779 2.165018 9.442254 46 H 7.353288 4.039889 8.862674 2.146716 7.014065 47 H 10.746645 5.072575 13.204202 3.408813 10.791526 48 H 9.416259 5.900276 11.155531 3.409577 8.764027 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140963 8.076901 7.520173 8.393513 33 H 5.727333 4.951767 6.827970 6.189613 7.032444 34 H 7.076079 6.504509 8.294671 7.811369 8.625125 35 H 6.233211 4.686425 7.173812 5.873105 7.024600 36 H 7.689882 6.364698 8.749179 7.605081 8.717514 37 H 6.515942 5.551603 7.614020 6.803186 7.744549 38 H 6.946679 5.273901 7.800531 6.349355 7.545208 39 H 8.816277 7.031301 9.703129 8.107495 9.392805 40 H 11.152207 10.244761 12.389583 11.576166 12.589722 41 H 11.226818 9.501253 12.161814 10.581836 11.873460 42 H 9.178230 8.513854 10.292415 9.702747 10.536522 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616587 8.142312 10.323991 8.960450 10.027131 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349541 3.256749 0.000000 34 H 9.986030 2.608693 1.779508 0.000000 35 H 8.266587 3.059483 4.256102 4.744457 0.000000 36 H 9.996917 2.498633 4.714385 4.530198 1.776284 37 H 9.054055 2.475975 4.852741 4.878191 1.774342 38 H 8.712031 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311109 4.529481 4.582907 3.539236 40 H 13.947528 4.494092 6.149525 4.651345 6.448833 41 H 13.018720 5.798437 6.603174 6.119730 5.557032 42 H 11.806704 4.913062 3.585200 2.548466 6.840997 43 H 6.636063 5.145942 4.666825 5.390125 5.922851 44 H 11.003075 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921477 7.089549 6.700849 46 H 4.598290 5.573133 4.474337 6.004418 3.824927 47 H 2.675034 8.954896 7.711472 9.130714 8.194653 48 H 2.675932 8.049132 6.686546 8.339425 6.087625 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156934 4.701300 2.419881 0.000000 40 H 4.946950 6.144640 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419372 7.185847 4.509527 5.359263 4.685715 43 H 6.815905 5.592984 6.665687 8.345515 9.351622 44 H 7.263752 8.337789 3.666704 4.672416 7.145979 45 H 8.002536 6.731879 7.467783 9.319656 11.188635 46 H 5.531336 4.935333 4.372046 6.015893 9.490368 47 H 9.736085 8.529784 8.827679 10.759597 13.291322 48 H 7.849288 7.213623 6.441309 8.084045 11.919392 41 42 43 44 45 41 H 0.000000 42 H 6.242422 0.000000 43 H 10.483950 7.607977 0.000000 44 H 5.816730 4.166479 9.292091 0.000000 45 H 11.664034 9.214919 2.259814 10.086303 0.000000 46 H 8.483745 7.969193 4.792889 7.401187 4.297256 47 H 13.212224 11.100678 4.707230 11.247431 2.453508 48 H 10.526890 10.113344 6.344820 8.934477 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887522197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2134 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2502 992. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000530 -0.000002608 -0.000001825 2 9 0.000000374 -0.000001868 -0.000000385 3 9 -0.000000195 0.000001229 0.000000286 4 8 -0.000000233 0.000001239 0.000000519 5 7 0.000000128 -0.000000832 0.000002518 6 7 0.000000127 -0.000000195 -0.000001268 7 7 -0.000000163 0.000000337 0.000003151 8 7 0.000000026 -0.000000787 0.000004523 9 7 -0.000000271 0.000001924 -0.000000558 10 6 -0.000000008 0.000000068 0.000000153 11 6 0.000000074 -0.000000284 -0.000001334 12 6 0.000000144 -0.000001072 0.000001193 13 6 -0.000000043 0.000000377 0.000000171 14 6 -0.000000078 0.000000879 -0.000002315 15 6 0.000000164 -0.000000939 -0.000001322 16 6 0.000000059 -0.000000642 -0.000000033 17 6 -0.000000339 0.000001667 0.000000451 18 6 0.000000177 -0.000001014 -0.000001376 19 6 0.000000115 -0.000000349 -0.000000017 20 6 -0.000000376 0.000001971 0.000000520 21 6 0.000000165 -0.000001440 0.000003361 22 6 0.000000501 -0.000002351 -0.000001694 23 6 -0.000000235 0.000000960 0.000000165 24 6 0.000000125 -0.000000418 -0.000001205 25 6 -0.000000185 0.000000229 0.000004419 26 6 0.000000269 -0.000001152 -0.000001449 27 6 -0.000000119 0.000000947 -0.000000822 28 6 0.000000176 -0.000000526 -0.000001349 29 6 -0.000000191 0.000001535 -0.000000595 30 6 -0.000000076 0.000000815 -0.000000894 31 6 -0.000000456 0.000001331 -0.000000585 32 1 0.000000236 -0.000001084 -0.000001663 33 1 0.000000182 -0.000001207 0.000001187 34 1 0.000000354 -0.000002041 0.000000850 35 1 -0.000000254 0.000001690 -0.000002018 36 1 -0.000000181 0.000001303 -0.000002298 37 1 -0.000000017 0.000000581 -0.000003353 38 1 -0.000000274 0.000001295 0.000001527 39 1 -0.000000470 0.000002443 0.000000673 40 1 0.000000198 -0.000001147 -0.000000281 41 1 -0.000000564 0.000002981 0.000000736 42 1 0.000000367 -0.000002445 0.000003074 43 1 0.000000632 -0.000003177 -0.000001847 44 1 -0.000000327 0.000001024 0.000005145 45 1 0.000000442 -0.000002183 -0.000001791 46 1 -0.000000260 0.000001494 -0.000000595 47 1 0.000000221 -0.000001125 -0.000001483 48 1 -0.000000471 0.000002569 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005145 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000023 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 Trust test= 0.00D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00194 0.00306 0.00339 0.00503 Eigenvalues --- 0.00556 0.00952 0.01258 0.01493 0.01522 Eigenvalues --- 0.01804 0.01910 0.01979 0.02057 0.02065 Eigenvalues --- 0.02125 0.02134 0.02160 0.02163 0.02179 Eigenvalues --- 0.02186 0.02191 0.02202 0.02226 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02473 Eigenvalues --- 0.02506 0.02727 0.02884 0.03867 0.04380 Eigenvalues --- 0.04827 0.04995 0.05430 0.05597 0.05655 Eigenvalues --- 0.05687 0.05910 0.06047 0.06619 0.06978 Eigenvalues --- 0.07433 0.08114 0.08257 0.09328 0.12251 Eigenvalues --- 0.14278 0.14859 0.15686 0.15969 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16025 0.16097 0.16124 0.16903 0.17426 Eigenvalues --- 0.17791 0.18752 0.20213 0.21859 0.22165 Eigenvalues --- 0.22710 0.22770 0.23367 0.23845 0.24154 Eigenvalues --- 0.24191 0.24632 0.24822 0.24948 0.25018 Eigenvalues --- 0.25190 0.25756 0.25826 0.26235 0.26915 Eigenvalues --- 0.27742 0.28423 0.29207 0.29596 0.30890 Eigenvalues --- 0.32318 0.32831 0.33953 0.34445 0.34499 Eigenvalues --- 0.34513 0.34554 0.34846 0.35029 0.35328 Eigenvalues --- 0.35397 0.35437 0.35442 0.35476 0.35536 Eigenvalues --- 0.35578 0.35647 0.35726 0.35997 0.36175 Eigenvalues --- 0.36403 0.41222 0.41981 0.42211 0.42428 Eigenvalues --- 0.42943 0.43682 0.44974 0.45620 0.46383 Eigenvalues --- 0.46615 0.46737 0.47291 0.47495 0.47573 Eigenvalues --- 0.47732 0.48814 0.49218 0.50014 0.52176 Eigenvalues --- 0.53018 0.53834 0.55757 0.56576 0.61238 Eigenvalues --- 0.64111 0.66150 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.39320957D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.23477863D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 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0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.011593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748482 -1.718992 2.571726 2 9 0 -3.568837 -1.114871 1.743982 3 9 0 -7.012126 -1.112357 -1.424062 4 8 0 -0.871098 0.270606 -1.266951 5 7 0 -2.118234 2.042414 0.710880 6 7 0 1.546815 -1.022803 0.238432 7 7 0 -1.809850 2.736455 -0.406740 8 7 0 -3.471537 3.764280 0.718461 9 7 0 8.643699 0.965891 -1.664648 10 6 0 -1.558201 -0.216473 -0.142149 11 6 0 -0.888706 -1.568582 0.262957 12 6 0 -1.428074 0.804223 1.013335 13 6 0 -3.036807 -0.461679 -0.473977 14 6 0 -0.805904 -2.525828 -0.929208 15 6 0 0.475535 -1.388883 0.874212 16 6 0 -3.968698 -0.894937 0.470492 17 6 0 -3.518014 -0.261953 -1.770233 18 6 0 2.648904 -0.973444 1.062961 19 6 0 -5.305008 -1.120561 0.183597 20 6 0 -4.850705 -0.475114 -2.109708 21 6 0 -3.110325 2.667030 1.364997 22 6 0 2.401545 -1.319472 2.369128 23 6 0 -5.723654 -0.901287 -1.120636 24 6 0 3.943667 -0.566212 0.497774 25 6 0 -2.651642 3.756996 -0.358229 26 6 0 5.123758 -0.594125 1.256840 27 6 0 4.009820 -0.135968 -0.835968 28 6 0 6.332500 -0.201066 0.706625 29 6 0 5.213785 0.258804 -1.397582 30 6 0 6.385033 0.229473 -0.627703 31 6 0 7.630004 0.635318 -1.199660 32 1 0 -1.532183 -2.011905 1.029097 33 1 0 -0.368547 1.026902 1.163410 34 1 0 -1.846958 0.412230 1.940023 35 1 0 -0.149328 -2.116088 -1.698043 36 1 0 -1.796414 -2.689595 -1.361319 37 1 0 -0.407172 -3.491259 -0.606846 38 1 0 -1.060915 1.227207 -1.329413 39 1 0 -2.812364 0.062968 -2.526414 40 1 0 -5.990988 -1.455101 0.952559 41 1 0 -5.211094 -0.316722 -3.119850 42 1 0 -3.525272 2.297375 2.292401 43 1 0 3.084625 -1.357274 3.205617 44 1 0 -2.664874 4.518218 -1.126242 45 1 0 5.105324 -0.931591 2.287845 46 1 0 3.098902 -0.115191 -1.423512 47 1 0 7.238895 -0.227547 1.302001 48 1 0 5.253830 0.591306 -2.429485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437270 0.000000 3 F 8.749935 4.678969 0.000000 4 O 4.617032 4.273531 6.296785 0.000000 5 N 5.082222 3.624913 6.201672 2.933678 0.000000 6 N 2.562474 5.333391 8.719368 3.128161 4.801182 7 N 5.938631 4.748931 6.550722 2.775181 1.351247 8 N 7.163060 4.986709 6.395917 4.786429 2.190048 9 N 9.353605 12.848906 15.794994 9.548452 11.073448 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678667 2.966417 6.387160 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918586 14 C 3.914542 4.095186 6.384353 2.817511 5.028015 15 C 1.750721 4.145905 7.837321 3.025212 4.304430 16 C 5.229344 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746467 3.664071 18 C 2.538467 6.256524 9.976977 4.400746 5.651987 19 C 6.534984 2.334336 2.344971 4.868161 4.520837 20 C 7.403644 4.111375 2.355404 4.135651 4.664768 21 C 5.965214 3.828398 6.106281 4.205250 1.342482 22 C 1.712682 6.006508 10.151275 5.143890 5.872006 23 C 7.496047 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634906 11.136477 5.195813 6.602801 25 C 7.080391 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721794 12.439271 6.561675 7.726309 27 C 4.975407 8.065385 11.080726 4.916748 6.685143 28 C 6.079800 9.997381 13.544346 7.483936 8.743462 29 C 6.293331 9.428195 12.302588 6.086296 7.834882 30 C 6.767834 10.320450 13.487718 7.284350 8.796823 31 C 8.192770 11.710775 14.747769 8.509188 10.032858 32 H 2.768923 2.337454 6.070993 3.304351 4.108798 33 H 3.281926 3.894369 7.443694 2.594455 2.073030 34 H 3.417230 2.309835 6.349834 3.355151 2.059583 35 H 4.381172 4.954091 6.941220 2.530435 5.193519 36 H 4.784078 3.906934 5.449336 3.102887 5.175856 37 H 3.818348 4.601059 7.067704 3.847414 5.940174 38 H 5.212763 4.606600 6.395266 0.977250 2.438295 39 H 6.468851 4.493978 4.498285 2.323332 3.857472 40 H 6.936267 2.570783 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459469 42 H 5.871474 3.456311 6.131600 4.880719 2.132128 43 H 2.447494 6.816429 11.110279 6.188829 6.697114 44 H 8.014285 6.386472 7.119738 4.612986 3.131045 45 H 4.436515 8.693126 12.674522 7.056874 7.969398 46 H 4.904955 7.449237 10.160079 3.991772 6.035677 47 H 6.779534 10.853100 14.536365 8.521716 9.646658 48 H 7.116724 9.907993 12.424453 6.242522 8.143399 6 7 8 9 10 6 N 0.000000 7 N 5.080893 0.000000 8 N 6.952011 2.254707 0.000000 9 N 7.611989 10.676794 12.660535 0.000000 10 C 3.230501 2.975419 4.499767 10.382426 0.000000 11 C 2.496045 4.453128 5.942888 10.050172 1.562221 12 C 3.576096 2.428145 3.608965 10.422972 1.547222 13 C 4.672471 3.426077 4.412440 11.827505 1.535093 14 C 3.026179 5.382611 7.027508 10.100890 2.553142 15 C 1.298411 4.886946 6.492975 8.871847 2.558050 16 C 5.521873 4.314761 4.692223 12.926487 2.578010 17 C 5.501466 3.710443 4.733531 12.223993 2.548253 18 C 1.377274 5.983633 7.747549 6.865744 4.441287 19 C 6.852740 5.238434 5.244937 14.224476 3.868080 20 C 6.836811 4.739311 5.279498 13.578421 3.844316 21 C 6.047559 2.198887 1.323798 12.256822 3.604881 22 C 2.314830 6.472390 7.941179 7.775520 4.816919 23 C 7.397402 5.390795 5.497438 14.498384 4.333290 24 C 2.453698 6.695425 8.589942 5.395712 5.549989 25 C 6.389799 1.323809 1.353345 11.708191 4.126835 26 C 3.743720 7.869891 9.652183 4.833087 6.837278 27 C 2.829701 6.504123 8.578980 4.834629 5.611660 28 C 4.878241 8.727341 10.575597 3.510892 7.936235 29 C 4.214941 7.513453 9.602126 3.512208 6.903753 30 C 5.072153 8.572624 10.557414 2.592130 7.970546 31 C 6.467045 9.703317 11.692468 1.163215 9.288003 32 H 3.329220 4.968466 6.100976 10.939475 2.143845 33 H 2.953893 2.732270 4.161703 9.445751 2.160033 34 H 4.058623 3.303134 3.920167 11.106488 2.194103 35 H 2.796803 5.288853 7.173234 9.317566 2.830948 36 H 4.063814 5.509393 6.984556 11.065738 2.767571 37 H 3.259729 6.386859 7.986840 10.144131 3.502147 38 H 3.784302 1.920952 4.054828 9.713918 1.934194 39 H 5.275008 3.556062 4.966229 11.523857 2.708455 40 H 7.583887 6.074434 5.800377 15.062704 4.730981 41 H 7.579311 5.315196 5.866282 13.989925 4.713850 42 H 6.400659 3.228130 2.152204 12.865261 4.014453 43 H 3.358708 7.332369 8.683290 7.747250 5.836506 44 H 7.092501 2.103195 2.149898 11.865611 4.960894 45 H 4.107480 8.278586 9.903369 5.634070 7.128733 46 H 2.448427 5.767283 7.925214 5.654349 4.831227 47 H 5.844945 9.673929 11.445023 3.492674 8.914853 48 H 4.844078 7.654329 9.803539 3.495211 7.231057 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823902 4.489786 17 C 3.571331 3.640444 1.397044 3.631528 4.920518 18 C 3.675442 4.447956 5.911970 4.279525 2.220753 19 C 4.439678 4.407252 2.451788 4.843040 5.827832 20 C 4.745803 4.806714 2.442544 4.686088 6.173134 21 C 4.908206 2.534499 3.629882 6.126949 5.435963 22 C 3.914558 4.584128 6.196348 4.756264 2.439078 23 C 5.073100 5.090639 2.798316 5.182668 6.530476 24 C 4.940821 5.567719 7.048563 5.332429 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171474 6.703818 8.343146 6.608417 4.731175 27 C 5.220687 5.820187 7.063433 5.376925 4.121369 28 C 7.362931 7.831423 9.446992 7.683572 5.978548 29 C 6.583094 7.086910 8.333331 6.649076 5.506989 30 C 7.545432 8.004248 9.448406 7.706631 6.308485 31 C 8.919913 9.326021 10.747599 9.012799 7.719117 32 H 1.094335 2.818096 2.631792 2.150943 2.107861 33 H 2.796054 1.093026 3.466485 4.146350 2.575291 34 H 2.766661 1.089895 2.829638 4.236562 3.126329 35 H 2.166094 4.185090 3.545835 1.090911 2.745137 36 H 2.172297 4.240450 2.699919 1.093000 3.442558 37 H 2.164513 4.703019 4.013850 1.093143 2.718950 38 H 3.222071 2.408774 2.736468 3.782918 3.749743 39 H 3.760719 3.872407 2.130288 3.644010 4.947970 40 H 5.149924 5.091996 3.427693 5.618950 6.467337 41 H 5.629705 5.714104 3.427708 5.393029 7.031346 42 H 5.100564 2.874674 3.937490 6.406014 5.621941 43 H 4.948865 5.462840 7.198155 5.796423 3.499114 44 H 6.491054 4.461079 5.036185 7.287879 6.982681 45 H 6.358799 6.879150 8.610620 6.916187 4.862347 46 H 4.567006 5.222744 6.218408 4.615519 3.712665 47 H 8.302764 8.732939 10.430675 8.659052 6.875663 48 H 7.045929 7.519720 8.582975 6.977660 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823788 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158327 2.425333 0.000000 21 C 3.771545 4.309851 6.820043 4.534113 4.997555 22 C 6.660709 7.300263 1.373678 8.012931 8.565514 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804685 1.470268 9.270598 9.173235 25 C 4.905292 4.346989 7.245180 5.578933 5.080779 26 C 9.131351 9.162627 2.511250 10.497054 10.527949 27 C 8.120321 7.586634 2.481812 9.422046 8.958032 28 C 10.327240 10.157320 3.780533 11.685487 11.535636 29 C 9.441335 8.755248 3.761825 10.726032 10.116309 30 C 10.472347 9.980842 4.273642 11.795670 11.354936 31 C 11.817824 11.198614 5.702538 13.126730 12.563015 32 H 2.737930 3.852546 4.308252 3.967817 4.819379 33 H 4.139406 4.492945 3.621668 5.471771 5.749704 34 H 2.893093 4.124676 4.785614 4.170442 5.119589 35 H 4.558655 3.845917 4.093761 5.577874 4.996520 36 H 3.360825 3.004091 5.346322 4.142325 3.846128 37 H 4.537181 4.632410 4.297353 5.498527 5.576801 38 H 4.024718 2.906760 4.932452 5.080703 4.227205 39 H 3.352034 1.084124 6.616888 3.867580 2.148956 40 H 2.153098 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165868 8.927865 3.401138 1.084138 42 H 3.702275 4.801584 7.094380 4.392813 5.368615 43 H 7.579184 8.339884 2.219944 8.920459 9.591682 44 H 5.792388 4.898225 7.949038 6.362533 5.538811 45 H 9.254295 9.553971 2.745194 10.622550 10.893546 46 H 7.358411 6.627618 2.668642 8.615060 7.987281 47 H 11.258195 11.187086 4.656342 12.625284 12.564214 48 H 9.781299 8.837868 4.629392 11.011255 10.165685 21 22 23 24 25 21 C 0.000000 22 C 6.876131 0.000000 23 C 5.073534 8.852807 0.000000 24 C 7.807991 2.539194 9.807580 0.000000 25 C 2.089958 7.664444 5.631885 7.932274 0.000000 26 C 8.857028 3.028821 11.109145 1.403415 9.055250 27 C 7.962255 3.776224 9.767665 1.402980 7.730361 28 C 9.890721 4.412160 12.213929 2.425587 9.874967 29 C 9.095174 4.958604 11.002276 2.426154 8.670787 30 C 10.003716 5.220000 12.171356 2.803583 9.704510 31 C 11.227644 6.625272 13.442009 4.232498 10.777993 32 H 4.949322 4.212999 4.839758 5.688345 6.038053 33 H 3.201250 3.825262 6.132859 4.645026 3.870572 34 H 2.647805 4.607895 5.110943 6.047211 4.137262 35 H 6.405304 4.866562 5.734305 4.896563 6.523020 36 H 6.152445 5.780686 4.321943 6.396367 6.579980 37 H 7.008546 4.632706 5.936070 5.357787 7.591881 38 H 3.678724 5.670398 5.129836 5.621459 3.142204 39 H 4.691800 7.284388 3.373665 7.428696 4.286338 40 H 5.045819 8.512325 2.162479 9.984705 6.327350 41 H 5.781856 9.438573 2.145062 9.846781 5.547299 42 H 1.081159 6.943675 5.168476 8.197918 3.149534 43 H 7.613167 1.080621 9.823960 2.948923 8.471218 44 H 3.135537 8.483209 6.223119 8.494802 1.081424 45 H 9.016574 2.732669 11.352772 2.165018 9.442197 46 H 7.353300 4.039891 8.862684 2.146716 7.014087 47 H 10.746576 5.072575 13.204196 3.408813 10.791463 48 H 9.416252 5.900278 11.155541 3.409578 8.764028 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809076 6.140962 8.076904 7.520172 8.393514 33 H 5.727291 4.951755 6.827927 6.189594 7.032412 34 H 7.076041 6.504498 8.294633 7.811353 8.625096 35 H 6.233228 4.686423 7.173829 5.873105 7.024610 36 H 7.689898 6.364696 8.749195 7.605081 8.717524 37 H 6.515972 5.551603 7.614050 6.803190 7.744567 38 H 6.946664 5.273907 7.800513 6.349355 7.545197 39 H 8.816281 7.031314 9.703133 8.107507 9.392812 40 H 11.152195 10.244760 12.389570 11.576164 12.589715 41 H 11.226822 9.501266 12.161820 10.581850 11.873470 42 H 9.178174 8.513839 10.292355 9.702724 10.536478 43 H 2.922018 4.322266 4.257989 5.323014 5.301396 44 H 9.616544 8.142312 10.323942 8.960440 10.027097 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349506 3.256752 0.000000 34 H 9.985999 2.608697 1.779508 0.000000 35 H 8.266597 3.059483 4.256096 4.744455 0.000000 36 H 9.996927 2.498634 4.714383 4.530201 1.776284 37 H 9.054075 2.475974 4.852739 4.878191 1.774342 38 H 8.712017 4.034417 2.594931 3.459951 3.484896 39 H 10.541865 4.311104 4.529482 4.582908 3.539244 40 H 13.947521 4.494089 6.149524 4.651344 6.448844 41 H 13.018730 5.798431 6.603174 6.119730 5.557044 42 H 11.806655 4.913068 3.585197 2.548467 6.841001 43 H 6.636065 5.145940 4.666830 5.390119 5.922848 44 H 11.003037 6.969289 4.764967 5.189423 7.118212 45 H 4.581693 6.841639 5.921428 7.089503 6.700873 46 H 4.598290 5.573129 4.474343 6.004420 3.824912 47 H 2.675034 8.954900 7.711421 9.130668 8.194674 48 H 2.675932 8.049129 6.686536 8.339416 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156929 4.701300 2.419883 0.000000 40 H 4.946965 6.144647 6.058696 4.950903 0.000000 41 H 4.514754 6.282559 4.776334 2.500048 4.299844 42 H 6.419384 7.185852 4.509529 5.359271 4.685724 43 H 6.815903 5.592979 6.665700 8.345523 9.351610 44 H 7.263749 8.337788 3.666703 4.672418 7.145978 45 H 8.002560 6.731920 7.467762 9.319657 11.188619 46 H 5.531323 4.935314 4.372066 6.015911 9.490373 47 H 9.736106 8.529821 8.827655 10.759598 13.291306 48 H 7.849282 7.213618 6.441315 8.084060 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242432 0.000000 43 H 10.483952 7.607968 0.000000 44 H 5.816731 4.166479 9.292102 0.000000 45 H 11.664035 9.214848 2.259808 10.086247 0.000000 46 H 8.483761 7.969201 4.792892 7.401213 4.297257 47 H 13.212228 11.100604 4.707228 11.247368 2.453507 48 H 10.526907 10.113334 6.344824 8.934481 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891097290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2270 2112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2230 2206. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000501 -0.000002548 -0.000001721 2 9 0.000000334 -0.000001910 -0.000000345 3 9 -0.000000210 0.000001218 0.000000259 4 8 -0.000000206 0.000001203 0.000000507 5 7 0.000000080 -0.000000832 0.000002555 6 7 0.000000063 -0.000000187 -0.000001252 7 7 -0.000000143 0.000000301 0.000003191 8 7 -0.000000031 -0.000000898 0.000004552 9 7 -0.000000328 0.000001901 -0.000000554 10 6 -0.000000036 0.000000148 0.000000183 11 6 0.000000112 -0.000000409 -0.000001319 12 6 0.000000196 -0.000001074 0.000001200 13 6 -0.000000085 0.000000367 0.000000171 14 6 -0.000000115 0.000000898 -0.000002330 15 6 0.000000224 -0.000000888 -0.000001427 16 6 0.000000081 -0.000000569 -0.000000153 17 6 -0.000000319 0.000001653 0.000000482 18 6 0.000000221 -0.000001049 -0.000001391 19 6 0.000000096 -0.000000362 -0.000000046 20 6 -0.000000361 0.000001980 0.000000512 21 6 0.000000181 -0.000001470 0.000003334 22 6 0.000000472 -0.000002354 -0.000001679 23 6 -0.000000201 0.000000947 0.000000257 24 6 0.000000104 -0.000000394 -0.000001207 25 6 -0.000000145 0.000000328 0.000004397 26 6 0.000000271 -0.000001158 -0.000001422 27 6 -0.000000168 0.000000955 -0.000000840 28 6 0.000000143 -0.000000587 -0.000001231 29 6 -0.000000321 0.000001540 -0.000000617 30 6 -0.000000107 0.000000798 -0.000000885 31 6 -0.000000217 0.000001400 -0.000000656 32 1 0.000000264 -0.000001093 -0.000001663 33 1 0.000000192 -0.000001218 0.000001198 34 1 0.000000355 -0.000002005 0.000000816 35 1 -0.000000249 0.000001690 -0.000002027 36 1 -0.000000160 0.000001314 -0.000002279 37 1 -0.000000023 0.000000588 -0.000003355 38 1 -0.000000320 0.000001280 0.000001533 39 1 -0.000000456 0.000002460 0.000000676 40 1 0.000000224 -0.000001152 -0.000000268 41 1 -0.000000577 0.000002983 0.000000720 42 1 0.000000372 -0.000002414 0.000003024 43 1 0.000000634 -0.000003183 -0.000001862 44 1 -0.000000333 0.000001050 0.000005140 45 1 0.000000452 -0.000002194 -0.000001815 46 1 -0.000000249 0.000001510 -0.000000593 47 1 0.000000259 -0.000001148 -0.000001474 48 1 -0.000000472 0.000002585 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001399 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 0.000000022 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= 2.73D-12 DEPred=-5.01D-12 R=-5.44D-01 Trust test=-5.44D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00181 0.00289 0.00341 0.00507 Eigenvalues --- 0.00566 0.00952 0.01264 0.01491 0.01524 Eigenvalues --- 0.01805 0.01924 0.01978 0.02058 0.02065 Eigenvalues --- 0.02125 0.02134 0.02158 0.02162 0.02179 Eigenvalues --- 0.02188 0.02191 0.02202 0.02227 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02471 Eigenvalues --- 0.02506 0.02729 0.02886 0.03865 0.04461 Eigenvalues --- 0.04824 0.04995 0.05441 0.05597 0.05672 Eigenvalues --- 0.05686 0.05921 0.06045 0.06637 0.06983 Eigenvalues --- 0.07478 0.08142 0.08237 0.09330 0.12284 Eigenvalues --- 0.14203 0.14882 0.15700 0.15973 0.15995 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16022 0.16096 0.16120 0.16920 0.17406 Eigenvalues --- 0.17796 0.18794 0.20249 0.21854 0.22116 Eigenvalues --- 0.22696 0.22745 0.23377 0.23843 0.24158 Eigenvalues --- 0.24185 0.24653 0.24815 0.24946 0.25017 Eigenvalues --- 0.25176 0.25757 0.25838 0.26202 0.26900 Eigenvalues --- 0.27756 0.28453 0.29256 0.29604 0.30762 Eigenvalues --- 0.32246 0.32834 0.33898 0.34444 0.34499 Eigenvalues --- 0.34508 0.34557 0.34839 0.35055 0.35319 Eigenvalues --- 0.35398 0.35426 0.35442 0.35475 0.35534 Eigenvalues --- 0.35581 0.35653 0.35723 0.35994 0.36194 Eigenvalues --- 0.36384 0.41196 0.41930 0.42255 0.42412 Eigenvalues --- 0.42940 0.43774 0.44967 0.45559 0.46401 Eigenvalues --- 0.46661 0.46720 0.47276 0.47496 0.47574 Eigenvalues --- 0.47745 0.48783 0.49245 0.50047 0.52107 Eigenvalues --- 0.53021 0.53744 0.55755 0.56543 0.61220 Eigenvalues --- 0.64082 0.66213 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.06463128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.32636440D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30839 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 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-0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.112952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718939 2.571750 2 9 0 -3.568847 -1.114868 1.743982 3 9 0 -7.012112 -1.112387 -1.424089 4 8 0 -0.871093 0.270614 -1.266937 5 7 0 -2.118254 2.042420 0.710879 6 7 0 1.546819 -1.022797 0.238442 7 7 0 -1.809864 2.736461 -0.406739 8 7 0 -3.471572 3.764274 0.718442 9 7 0 8.643708 0.965854 -1.664669 10 6 0 -1.558202 -0.216466 -0.142138 11 6 0 -0.888702 -1.568571 0.262976 12 6 0 -1.428088 0.804235 1.013343 13 6 0 -3.036804 -0.461680 -0.473976 14 6 0 -0.805897 -2.525823 -0.929183 15 6 0 0.475539 -1.388861 0.874229 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518002 -0.261962 -1.770237 18 6 0 2.648909 -0.973429 1.062968 19 6 0 -5.305006 -1.120575 0.183583 20 6 0 -4.850690 -0.475132 -2.109720 21 6 0 -3.110357 2.667029 1.364983 22 6 0 2.401550 -1.319428 2.369142 23 6 0 -5.723644 -0.901307 -1.120653 24 6 0 3.943673 -0.566210 0.497773 25 6 0 -2.651665 3.756996 -0.358240 26 6 0 5.123780 -0.594208 1.256811 27 6 0 4.009810 -0.135896 -0.835946 28 6 0 6.332523 -0.201158 0.706590 29 6 0 5.213776 0.258868 -1.397566 30 6 0 6.385040 0.229455 -0.627714 31 6 0 7.630012 0.635290 -1.199676 32 1 0 -1.532178 -2.011891 1.029119 33 1 0 -0.368563 1.026921 1.163424 34 1 0 -1.846975 0.412243 1.940030 35 1 0 -0.149324 -2.116083 -1.698021 36 1 0 -1.796406 -2.689598 -1.361291 37 1 0 -0.407157 -3.491249 -0.606816 38 1 0 -1.060916 1.227213 -1.329404 39 1 0 -2.812349 0.062961 -2.526413 40 1 0 -5.990990 -1.455116 0.952542 41 1 0 -5.211072 -0.316746 -3.119866 42 1 0 -3.525311 2.297373 2.292384 43 1 0 3.084631 -1.357210 3.205633 44 1 0 -2.664895 4.518216 -1.126254 45 1 0 5.105357 -0.931740 2.287794 46 1 0 3.098879 -0.115056 -1.423470 47 1 0 7.238931 -0.227706 1.301943 48 1 0 5.253809 0.591426 -2.429451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437281 0.000000 3 F 8.749943 4.678969 0.000000 4 O 4.617020 4.273531 6.296784 0.000000 5 N 5.082210 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333402 8.719365 3.128159 4.801199 7 N 5.938615 4.748933 6.550726 2.775182 1.351247 8 N 7.163049 4.986705 6.395911 4.786427 2.190048 9 N 9.353603 12.848922 15.794988 9.548455 11.073484 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095546 6.367923 2.392393 3.840790 12 C 3.678656 2.966418 6.387162 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918584 14 C 3.914549 4.095180 6.384343 2.817514 5.028014 15 C 1.750722 4.145914 7.837322 3.025205 4.304432 16 C 5.229351 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256539 9.976978 4.400740 5.652004 19 C 6.534993 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965205 3.828394 6.106275 4.205248 1.342482 22 C 1.712683 6.006523 10.151280 5.143880 5.872009 23 C 7.496054 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634921 11.136475 5.195810 6.602827 25 C 7.080376 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721823 12.439276 6.561686 7.726377 27 C 4.975405 8.065387 11.080713 4.916729 6.685125 28 C 6.079799 9.997409 13.544350 7.483947 8.743528 29 C 6.293330 9.428199 12.302575 6.086282 7.834874 30 C 6.767832 10.320466 13.487713 7.284350 8.796856 31 C 8.192769 11.710791 14.747763 8.509189 10.032892 32 H 2.768926 2.337456 6.070998 3.304351 4.108796 33 H 3.281909 3.894371 7.443695 2.594454 2.073030 34 H 3.417225 2.309837 6.349837 3.355151 2.059582 35 H 4.381179 4.954085 6.941203 2.530436 5.193519 36 H 4.784084 3.906922 5.449323 3.102896 5.175855 37 H 3.818360 4.601057 7.067697 3.847416 5.940174 38 H 5.212749 4.606600 6.395265 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323332 3.857472 40 H 6.936279 2.570782 2.609316 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755392 5.459469 42 H 5.871468 3.456303 6.131591 4.880716 2.132128 43 H 2.447495 6.816445 11.110286 6.188816 6.697110 44 H 8.014269 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693164 12.674532 7.056892 7.969495 46 H 4.904954 7.449225 10.160059 3.991732 6.035613 47 H 6.779533 10.853135 14.536373 8.521735 9.646748 48 H 7.116722 9.907989 12.424433 6.242499 8.143364 6 7 8 9 10 6 N 0.000000 7 N 5.080906 0.000000 8 N 6.952029 2.254707 0.000000 9 N 7.611990 10.676826 12.660584 0.000000 10 C 3.230506 2.975421 4.499764 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576114 2.428145 3.608965 10.423000 1.547222 13 C 4.672472 3.426078 4.412434 11.827509 1.535093 14 C 3.026170 5.382614 7.027504 10.100880 2.553142 15 C 1.298411 4.886945 6.492978 8.871847 2.558049 16 C 5.521878 4.314762 4.692217 12.926494 2.578009 17 C 5.501461 3.710445 4.733525 12.223987 2.548253 18 C 1.377274 5.983643 7.747568 6.865744 4.441290 19 C 6.852742 5.238437 5.244931 14.224480 3.868080 20 C 6.836806 4.739314 5.279492 13.578412 3.844315 21 C 6.047578 2.198887 1.323798 12.256869 3.604878 22 C 2.314830 6.472385 7.941184 7.775518 4.816917 23 C 7.397401 5.390798 5.497431 14.498380 4.333290 24 C 2.453697 6.695444 8.589974 5.395712 5.549994 25 C 6.389814 1.323809 1.353345 11.708231 4.126834 26 C 3.743716 7.869954 9.652268 4.833087 6.837297 27 C 2.829705 6.504096 8.578959 4.834629 5.611651 28 C 4.878239 8.727404 10.575683 3.510892 7.936254 29 C 4.214944 7.513436 9.602116 3.512208 6.903747 30 C 5.072153 8.572652 10.557456 2.592131 7.970553 31 C 6.467045 9.703347 11.692515 1.163215 9.288012 32 H 3.329219 4.968466 6.100972 10.939475 2.143845 33 H 2.953917 2.732269 4.161704 9.445786 2.160034 34 H 4.058643 3.303134 3.920167 11.106519 2.194103 35 H 2.796796 5.288856 7.173230 9.317556 2.830946 36 H 4.063807 5.509399 6.984550 11.065728 2.767573 37 H 3.259715 6.386861 7.986837 10.144111 3.502147 38 H 3.784306 1.920954 4.054826 9.713930 1.934193 39 H 5.275001 3.556064 4.966224 11.523847 2.708455 40 H 7.583891 6.074436 5.800371 15.062711 4.730981 41 H 7.579303 5.315199 5.866276 13.989910 4.713850 42 H 6.400680 3.228130 2.152204 12.865311 4.014449 43 H 3.358708 7.332357 8.683289 7.747245 5.836502 44 H 7.092514 2.103195 2.149898 11.865651 4.960894 45 H 4.107472 8.278678 9.903491 5.634071 7.128760 46 H 2.448435 5.767205 7.925139 5.654349 4.831201 47 H 5.844942 9.674016 11.445141 3.492674 8.914878 48 H 4.844083 7.654281 9.803493 3.495211 7.231043 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823895 4.489790 17 C 3.571331 3.640444 1.397044 3.631522 4.920515 18 C 3.675442 4.447972 5.911972 4.279518 2.220753 19 C 4.439678 4.407254 2.451788 4.843031 5.827835 20 C 4.745803 4.806715 2.442544 4.686080 6.173132 21 C 4.908205 2.534498 3.629876 6.126944 5.435967 22 C 3.914558 4.584132 6.196350 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182658 6.530477 24 C 4.940820 5.567741 7.048566 5.332419 3.584191 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171469 6.703871 8.343160 6.608386 4.731172 27 C 5.220691 5.820176 7.063422 5.376940 4.121371 28 C 7.362927 7.831475 9.447005 7.683545 5.978546 29 C 6.583097 7.086907 8.333323 6.649086 5.506991 30 C 7.545432 8.004274 9.448409 7.706621 6.308485 31 C 8.919913 9.326048 10.747602 9.012789 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766662 1.089895 2.829639 4.236562 3.126336 35 H 2.166094 4.185092 3.545826 1.090911 2.745137 36 H 2.172297 4.240450 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782921 3.749739 39 H 3.760718 3.872407 2.130288 3.644008 4.947965 40 H 5.149924 5.091997 3.427693 5.618940 6.467342 41 H 5.629704 5.714104 3.427708 5.393022 7.031342 42 H 5.100561 2.874674 3.937481 6.406007 5.621947 43 H 4.948866 5.462838 7.198156 5.796426 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358788 6.879225 8.610640 6.916138 4.862340 46 H 4.567013 5.222699 6.218384 4.615560 3.712670 47 H 8.302758 8.733007 10.430694 8.659014 6.875660 48 H 7.045934 7.519699 8.582959 6.977684 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644541 6.823784 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771538 4.309845 6.820065 4.534108 4.997549 22 C 6.660717 7.300260 1.373678 8.012940 8.565514 23 C 2.368881 2.386540 8.652921 1.387216 1.386336 24 C 7.919245 7.804680 1.470267 9.270603 9.173229 25 C 4.905291 4.346987 7.245194 5.578932 5.080778 26 C 9.131370 9.162631 2.511249 10.497068 10.527951 27 C 8.120316 7.586617 2.481812 9.422039 8.958015 28 C 10.327258 10.157324 3.780532 11.685501 11.535637 29 C 9.441331 8.755232 3.761825 10.726027 10.116293 30 C 10.472355 9.980836 4.273641 11.795675 11.354928 31 C 11.817832 11.198608 5.702537 13.126734 12.563007 32 H 2.737935 3.852551 4.308252 3.967822 4.819384 33 H 4.139407 4.492945 3.621688 5.471772 5.749704 34 H 2.893095 4.124677 4.785634 4.170445 5.119591 35 H 4.558645 3.845904 4.093755 5.577860 4.996504 36 H 3.360813 3.004088 5.346316 4.142311 3.846122 37 H 4.537178 4.632408 4.297341 5.498522 5.576796 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616880 3.867580 2.148956 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165868 8.927858 3.401138 1.084138 42 H 3.702265 4.801576 7.094406 4.392803 5.368607 43 H 7.579194 8.339880 2.219944 8.920469 9.591681 44 H 5.792388 4.898225 7.949048 6.362533 5.538811 45 H 9.254321 9.553981 2.745191 10.622571 10.893553 46 H 7.358394 6.627590 2.668643 8.615043 7.987255 47 H 11.258219 11.187095 4.656342 12.625304 12.564219 48 H 9.781288 8.837846 4.629392 11.011243 10.165661 21 22 23 24 25 21 C 0.000000 22 C 6.876140 0.000000 23 C 5.073528 8.852812 0.000000 24 C 7.808023 2.539193 9.807579 0.000000 25 C 2.089958 7.664442 5.631884 7.932298 0.000000 26 C 8.857109 3.028822 11.109152 1.403415 9.055325 27 C 7.962240 3.776220 9.767653 1.402980 7.730334 28 C 9.890802 4.412160 12.213934 2.425587 9.875043 29 C 9.095169 4.958600 11.002265 2.426154 8.670770 30 C 10.003758 5.219998 12.171353 2.803583 9.704545 31 C 11.227688 6.625270 13.442005 4.232497 10.778031 32 H 4.949318 4.213001 4.839763 5.688344 6.038052 33 H 3.201252 3.825263 6.132859 4.645055 3.870572 34 H 2.647805 4.607905 5.110945 6.047237 4.137262 35 H 6.405301 4.866563 5.734290 4.896554 6.523020 36 H 6.152438 5.780686 4.321931 6.396359 6.579981 37 H 7.008543 4.632707 5.936064 5.357770 7.591881 38 H 3.678723 5.670388 5.129835 5.621464 3.142204 39 H 4.691795 7.284380 3.373665 7.428686 4.286337 40 H 5.045814 8.512338 2.162479 9.984713 6.327349 41 H 5.781850 9.438570 2.145062 9.846771 5.547298 42 H 1.081159 6.943689 5.168467 8.197954 3.149534 43 H 7.613170 1.080622 9.823965 2.948921 8.471209 44 H 3.135538 8.483204 6.223119 8.494823 1.081424 45 H 9.016689 2.732671 11.352784 2.165017 9.442306 46 H 7.353236 4.039887 8.862663 2.146716 7.014005 47 H 10.746685 5.072576 13.204207 3.408813 10.791569 48 H 9.416217 5.900274 11.155523 3.409577 8.763976 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809070 6.140966 8.076899 7.520175 8.393513 33 H 5.727356 4.951745 6.827989 6.189594 7.032445 34 H 7.076098 6.504493 8.294687 7.811355 8.625125 35 H 6.233198 4.686439 7.173802 5.873117 7.024601 36 H 7.689870 6.364710 8.749169 7.605092 8.717515 37 H 6.515920 5.551621 7.614002 6.803202 7.744547 38 H 6.946693 5.273882 7.800543 6.349338 7.545207 39 H 8.816280 7.031292 9.703131 8.107487 9.392802 40 H 11.152213 10.244756 12.389587 11.576161 12.589722 41 H 11.226818 9.501246 12.161814 10.581829 11.873456 42 H 9.178258 8.513830 10.292438 9.702724 10.536522 43 H 2.922021 4.322259 4.257989 5.323007 5.301392 44 H 9.616618 8.142280 10.324018 8.960419 10.027130 45 H 1.084986 3.404607 2.130702 3.874426 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349540 3.256749 0.000000 34 H 9.986030 2.608693 1.779507 0.000000 35 H 8.266588 3.059483 4.256103 4.744457 0.000000 36 H 9.996918 2.498633 4.714386 4.530198 1.776285 37 H 9.054054 2.475976 4.852741 4.878191 1.774341 38 H 8.712029 4.034417 2.594930 3.459951 3.484897 39 H 10.541854 4.311109 4.529481 4.582909 3.539233 40 H 13.947528 4.494092 6.149525 4.651346 6.448831 41 H 13.018715 5.798436 6.603174 6.119732 5.557028 42 H 11.806703 4.913062 3.585200 2.548466 6.840995 43 H 6.636060 5.145944 4.666823 5.390125 5.922852 44 H 11.003073 6.969289 4.764967 5.189422 7.118212 45 H 4.581694 6.841627 5.921517 7.089581 6.700826 46 H 4.598290 5.573138 4.474292 6.004386 3.824959 47 H 2.675034 8.954893 7.711501 9.130738 8.194637 48 H 2.675931 8.049136 6.686515 8.339401 6.087647 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818031 0.000000 39 H 3.156934 4.701298 2.419882 0.000000 40 H 4.946948 6.144641 6.058696 4.950903 0.000000 41 H 4.514749 6.282554 4.776333 2.500048 4.299844 42 H 6.419372 7.185846 4.509527 5.359264 4.685715 43 H 6.815906 5.592984 6.665685 8.345513 9.351625 44 H 7.263753 8.337789 3.666704 4.672417 7.145978 45 H 8.002514 6.731840 7.467807 9.319661 11.188643 46 H 5.531361 4.935372 4.372006 6.015878 9.490359 47 H 9.736070 8.529757 8.827698 10.759602 13.291329 48 H 7.849307 7.213652 6.441280 8.084032 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483949 7.607977 0.000000 44 H 5.816731 4.166479 9.292089 0.000000 45 H 11.664036 9.214967 2.259820 10.086356 0.000000 46 H 8.483733 7.969145 4.792884 7.401124 4.297256 47 H 13.212226 11.100716 4.707231 11.247475 2.453509 48 H 10.526880 10.113304 6.344815 8.934421 4.959281 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888418441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3052 1659. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000383 -0.000002649 -0.000001858 2 9 0.000000357 -0.000001846 -0.000000496 3 9 -0.000000159 0.000001229 0.000000309 4 8 -0.000000183 0.000001188 0.000000452 5 7 0.000000209 -0.000000949 0.000002552 6 7 0.000000155 -0.000000227 -0.000001106 7 7 -0.000000047 0.000000531 0.000002804 8 7 0.000000222 -0.000000877 0.000004393 9 7 -0.000000384 0.000001915 -0.000000519 10 6 0.000000150 0.000000014 0.000000126 11 6 0.000000071 -0.000000250 -0.000001281 12 6 0.000000195 -0.000001172 0.000001137 13 6 0.000000027 0.000000455 0.000000057 14 6 -0.000000048 0.000000806 -0.000002367 15 6 0.000000387 -0.000000885 -0.000001350 16 6 -0.000000020 -0.000000774 0.000000461 17 6 -0.000000486 0.000001694 0.000000224 18 6 -0.000000047 -0.000000976 -0.000001596 19 6 0.000000084 -0.000000341 -0.000000050 20 6 -0.000000468 0.000001935 0.000000599 21 6 -0.000000154 -0.000001140 0.000003413 22 6 0.000000626 -0.000002352 -0.000001662 23 6 -0.000000165 0.000001025 -0.000000029 24 6 0.000000191 -0.000000425 -0.000001096 25 6 -0.000000341 0.000000128 0.000004715 26 6 0.000000220 -0.000001138 -0.000001472 27 6 -0.000000193 0.000000913 -0.000000846 28 6 0.000000052 -0.000000599 -0.000001095 29 6 -0.000000295 0.000001500 -0.000000654 30 6 -0.000000171 0.000000824 -0.000000941 31 6 -0.000000073 0.000001407 -0.000000737 32 1 0.000000206 -0.000001077 -0.000001625 33 1 0.000000227 -0.000001190 0.000001189 34 1 0.000000283 -0.000002094 0.000000932 35 1 -0.000000261 0.000001709 -0.000002000 36 1 -0.000000206 0.000001314 -0.000002296 37 1 -0.000000042 0.000000608 -0.000003346 38 1 -0.000000301 0.000001374 0.000001549 39 1 -0.000000420 0.000002450 0.000000704 40 1 0.000000203 -0.000001157 -0.000000257 41 1 -0.000000542 0.000002981 0.000000778 42 1 0.000000349 -0.000002467 0.000003125 43 1 0.000000651 -0.000003170 -0.000001829 44 1 -0.000000300 0.000000960 0.000005178 45 1 0.000000458 -0.000002151 -0.000001806 46 1 -0.000000229 0.000001476 -0.000000595 47 1 0.000000286 -0.000001096 -0.000001462 48 1 -0.000000457 0.000002567 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005178 RMS 0.000001402 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 0.000000071 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= 1.68D-11 DEPred=-1.11D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00165 0.00318 0.00345 0.00504 Eigenvalues --- 0.00559 0.00951 0.01268 0.01491 0.01541 Eigenvalues --- 0.01805 0.01917 0.01986 0.02059 0.02067 Eigenvalues --- 0.02126 0.02135 0.02159 0.02162 0.02179 Eigenvalues --- 0.02189 0.02192 0.02202 0.02231 0.02236 Eigenvalues --- 0.02243 0.02261 0.02268 0.02297 0.02475 Eigenvalues --- 0.02506 0.02753 0.02884 0.03859 0.04403 Eigenvalues --- 0.04801 0.04979 0.05419 0.05598 0.05677 Eigenvalues --- 0.05689 0.05922 0.06040 0.06549 0.06941 Eigenvalues --- 0.07427 0.08104 0.08231 0.09328 0.12191 Eigenvalues --- 0.14267 0.14846 0.15652 0.15966 0.15993 Eigenvalues --- 0.16001 0.16004 0.16006 0.16007 0.16012 Eigenvalues --- 0.16032 0.16095 0.16118 0.16885 0.17467 Eigenvalues --- 0.17823 0.18765 0.20028 0.21896 0.22220 Eigenvalues --- 0.22720 0.22823 0.23371 0.23856 0.24179 Eigenvalues --- 0.24246 0.24644 0.24828 0.24939 0.25021 Eigenvalues --- 0.25205 0.25756 0.25827 0.26225 0.26892 Eigenvalues --- 0.27710 0.28361 0.29226 0.29599 0.30733 Eigenvalues --- 0.32286 0.32852 0.34007 0.34439 0.34478 Eigenvalues --- 0.34522 0.34564 0.34843 0.34989 0.35287 Eigenvalues --- 0.35398 0.35420 0.35439 0.35483 0.35528 Eigenvalues --- 0.35578 0.35639 0.35708 0.35994 0.36141 Eigenvalues --- 0.36465 0.41094 0.41859 0.42321 0.42432 Eigenvalues --- 0.42922 0.43703 0.44985 0.45600 0.46400 Eigenvalues --- 0.46637 0.46933 0.47341 0.47523 0.47585 Eigenvalues --- 0.47719 0.48880 0.49487 0.49989 0.52065 Eigenvalues --- 0.53024 0.53921 0.55731 0.56544 0.61131 Eigenvalues --- 0.63961 0.66229 1.26090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.53738556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19997 0.80003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 -0.00000 0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 0.00000 2.19251 A39 2.08303 0.00000 -0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06695 0.00000 -0.00000 0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 -0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 0.00000 2.09479 A54 1.92764 -0.00000 -0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 0.00000 2.12595 A64 2.08507 0.00000 -0.00000 0.00000 -0.00000 2.08507 A65 2.07217 0.00000 -0.00000 0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 -0.00000 0.00000 2.10118 A71 2.07213 -0.00000 -0.00000 0.00000 -0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 0.00000 2.11010 A73 2.07310 0.00000 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0.00000 -0.00000 -0.00000 0.00215 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 0.00000 -0.00000 0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D85 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D86 -3.13622 -0.00000 -0.00001 0.00000 -0.00001 -3.13623 D87 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D88 0.00156 -0.00000 -0.00001 0.00000 -0.00000 0.00155 D89 -3.05422 -0.00000 -0.00007 0.00000 -0.00006 -3.05428 D90 0.08795 -0.00000 -0.00006 0.00000 -0.00006 0.08789 D91 0.09134 -0.00000 -0.00007 0.00000 -0.00006 0.09127 D92 -3.04967 -0.00000 -0.00007 0.00000 -0.00006 -3.04974 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14088 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.172170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718959 2.571738 2 9 0 -3.568844 -1.114877 1.743978 3 9 0 -7.012116 -1.112372 -1.424085 4 8 0 -0.871095 0.270618 -1.266939 5 7 0 -2.118250 2.042416 0.710889 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809863 2.736462 -0.406727 8 7 0 -3.471566 3.764272 0.718464 9 7 0 8.643709 0.965854 -1.664666 10 6 0 -1.558202 -0.216467 -0.142141 11 6 0 -0.888702 -1.568574 0.262965 12 6 0 -1.428085 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525819 -0.929199 15 6 0 0.475538 -1.388869 0.874219 16 6 0 -3.968699 -0.894942 0.470486 17 6 0 -3.518006 -0.261951 -1.770236 18 6 0 2.648908 -0.973433 1.062964 19 6 0 -5.305006 -1.120572 0.183583 20 6 0 -4.850695 -0.475117 -2.109717 21 6 0 -3.110350 2.667023 1.364999 22 6 0 2.401548 -1.319444 2.369134 23 6 0 -5.723647 -0.901297 -1.120651 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651662 3.756998 -0.358220 26 6 0 5.123767 -0.594143 1.256831 27 6 0 4.009822 -0.135959 -0.835967 28 6 0 6.332510 -0.201093 0.706612 29 6 0 5.213788 0.258804 -1.397585 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630013 0.635290 -1.199674 32 1 0 -1.532178 -2.011898 1.029106 33 1 0 -0.368559 1.026912 1.163425 34 1 0 -1.846971 0.412232 1.940030 35 1 0 -0.149324 -2.116077 -1.698035 36 1 0 -1.796408 -2.689590 -1.361309 37 1 0 -0.407162 -3.491248 -0.606838 38 1 0 -1.060917 1.227218 -1.329401 39 1 0 -2.812354 0.062975 -2.526412 40 1 0 -5.990989 -1.455117 0.952542 41 1 0 -5.211080 -0.316725 -3.119861 42 1 0 -3.525302 2.297363 2.292399 43 1 0 3.084628 -1.357237 3.205625 44 1 0 -2.664893 4.518222 -1.126231 45 1 0 5.105335 -0.931618 2.287833 46 1 0 3.098901 -0.115168 -1.423507 47 1 0 7.238909 -0.227589 1.301982 48 1 0 5.253832 0.591312 -2.429486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333399 8.719367 3.128160 4.801196 7 N 5.938617 4.748932 6.550723 2.775182 1.351247 8 N 7.163049 4.986706 6.395911 4.786428 2.190048 9 N 9.353605 12.848920 15.794991 9.548457 11.073482 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918584 14 C 3.914548 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965204 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143882 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136476 5.195812 6.602821 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561676 7.726338 27 C 4.975407 8.065394 11.080721 4.916746 6.685159 28 C 6.079800 9.997397 13.544347 7.483939 8.743495 29 C 6.293331 9.428205 12.302583 6.086297 7.834904 30 C 6.767833 10.320463 13.487716 7.284353 8.796853 31 C 8.192770 11.710789 14.747767 8.509192 10.032890 32 H 2.768925 2.337455 6.070997 3.304351 4.108796 33 H 3.281911 3.894371 7.443694 2.594454 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059582 35 H 4.381178 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175854 37 H 3.818359 4.601056 7.067699 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609316 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456305 6.131592 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188819 6.697111 44 H 8.014271 6.386472 7.119737 4.612987 3.131045 45 H 4.436514 8.693143 12.674526 7.056875 7.969429 46 H 4.904955 7.449241 10.160072 3.991767 6.035683 47 H 6.779534 10.853117 14.536367 8.521721 9.646695 48 H 7.116723 9.908001 12.424445 6.242522 8.143417 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676826 12.660581 0.000000 10 C 3.230506 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422998 1.547222 13 C 4.672473 3.426077 4.412435 11.827510 1.535093 14 C 3.026173 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926494 2.578010 17 C 5.501464 3.710444 4.733525 12.223991 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238435 5.244931 14.224480 3.868080 20 C 6.836809 4.739312 5.279492 13.578416 3.844316 21 C 6.047574 2.198887 1.323797 12.256865 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390796 5.497431 14.498383 4.333290 24 C 2.453697 6.695441 8.589967 5.395712 5.549993 25 C 6.389811 1.323809 1.353345 11.708231 4.126834 26 C 3.743719 7.869916 9.652220 4.833087 6.837285 27 C 2.829702 6.504136 8.578999 4.834629 5.611664 28 C 4.878240 8.727370 10.575640 3.510892 7.936243 29 C 4.214942 7.513472 9.602153 3.512208 6.903758 30 C 5.072153 8.572651 10.557452 2.592130 7.970553 31 C 6.467045 9.703347 11.692512 1.163215 9.288012 32 H 3.329219 4.968466 6.100972 10.939474 2.143845 33 H 2.953912 2.732269 4.161704 9.445783 2.160034 34 H 4.058638 3.303134 3.920167 11.106516 2.194103 35 H 2.796798 5.288856 7.173232 9.317555 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767571 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934193 39 H 5.275004 3.556063 4.966224 11.523852 2.708455 40 H 7.583890 6.074435 5.800371 15.062711 4.730981 41 H 7.579307 5.315197 5.866275 13.989916 4.713850 42 H 6.400676 3.228130 2.152204 12.865306 4.014450 43 H 3.358708 7.332360 8.683289 7.747249 5.836503 44 H 7.092512 2.103195 2.149898 11.865652 4.960894 45 H 4.107478 8.278612 9.903410 5.634070 7.128740 46 H 2.448429 5.767286 7.925221 5.654349 4.831228 47 H 5.844944 9.673962 11.445073 3.492674 8.914862 48 H 4.844079 7.654345 9.803562 3.495211 7.231062 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940820 5.567736 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171472 6.703841 8.343152 6.608406 4.731174 27 C 5.220688 5.820201 7.063433 5.376922 4.121369 28 C 7.362930 7.831449 9.446998 7.683561 5.978547 29 C 6.583094 7.086928 8.333333 6.649071 5.506990 30 C 7.545432 8.004271 9.448411 7.706622 6.308485 31 C 8.919913 9.326046 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618943 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462838 7.198156 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879175 8.610626 6.916173 4.862345 46 H 4.567007 5.222752 6.218405 4.615521 3.712666 47 H 8.302762 8.732968 10.430682 8.659039 6.875662 48 H 7.045930 7.519736 8.582975 6.977657 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771539 4.309846 6.820059 4.534108 4.997549 22 C 6.660714 7.300260 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270603 9.173232 25 C 4.905291 4.346986 7.245190 5.578931 5.080776 26 C 9.131360 9.162627 2.511249 10.497061 10.527948 27 C 8.120324 7.586629 2.481812 9.422047 8.958026 28 C 10.327250 10.157320 3.780532 11.685495 11.535635 29 C 9.441339 8.755243 3.761825 10.726034 10.116303 30 C 10.472355 9.980840 4.273642 11.795675 11.354932 31 C 11.817832 11.198612 5.702538 13.126735 12.563011 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471771 5.749704 34 H 2.893094 4.124676 4.785628 4.170443 5.119590 35 H 4.558648 3.845909 4.093757 5.577865 4.996510 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702267 4.801578 7.094398 4.392805 5.368607 43 H 7.579190 8.339881 2.219944 8.920466 9.591681 44 H 5.792387 4.898224 7.949045 6.362531 5.538810 45 H 9.254306 9.553972 2.745193 10.622559 10.893547 46 H 7.358411 6.627611 2.668642 8.615058 7.987272 47 H 11.258206 11.187087 4.656342 12.625293 12.564214 48 H 9.781301 8.837862 4.629392 11.011255 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073527 8.852810 0.000000 24 C 7.808016 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631882 7.932293 0.000000 26 C 8.857064 3.028821 11.109147 1.403415 9.055280 27 C 7.962275 3.776223 9.767662 1.402980 7.730377 28 C 9.890762 4.412160 12.213931 2.425587 9.875004 29 C 9.095200 4.958603 11.002273 2.426154 8.670810 30 C 10.003753 5.219999 12.171355 2.803583 9.704543 31 C 11.227684 6.625272 13.442008 4.232498 10.778031 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645048 3.870572 34 H 2.647805 4.607901 5.110943 6.047231 4.137262 35 H 6.405302 4.866563 5.734295 4.896557 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357776 7.591881 38 H 3.678724 5.670390 5.129835 5.621464 3.142204 39 H 4.691795 7.284382 3.373665 7.428690 4.286336 40 H 5.045814 8.512333 2.162479 9.984711 6.327348 41 H 5.781849 9.438571 2.145062 9.846775 5.547296 42 H 1.081159 6.943684 5.168468 8.197946 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223117 8.494820 1.081424 45 H 9.016614 2.732669 11.352776 2.165018 9.442230 46 H 7.353309 4.039890 8.862678 2.146716 7.014091 47 H 10.746623 5.072575 13.204199 3.408813 10.791505 48 H 9.416275 5.900277 11.155535 3.409577 8.764048 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727320 4.951774 6.827958 6.189618 7.032441 34 H 7.076068 6.504514 8.294661 7.811372 8.625121 35 H 6.233218 4.686419 7.173818 5.873100 7.024601 36 H 7.689888 6.364694 8.749184 7.605077 8.717515 37 H 6.515954 5.551596 7.614030 6.803180 7.744551 38 H 6.946673 5.273910 7.800525 6.349362 7.545209 39 H 8.816277 7.031306 9.703129 8.107499 9.392807 40 H 11.152204 10.244763 12.389580 11.576167 12.589721 41 H 11.226818 9.501257 12.161814 10.581840 11.873462 42 H 9.178213 8.513861 10.292399 9.702753 10.536517 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616573 8.142326 10.323977 8.960462 10.027129 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349537 3.256750 0.000000 34 H 9.986026 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498633 4.714385 4.530198 1.776284 37 H 9.054057 2.475975 4.852741 4.878191 1.774342 38 H 8.712030 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311108 4.529481 4.582908 3.539238 40 H 13.947528 4.494092 6.149525 4.651345 6.448835 41 H 13.018722 5.798436 6.603174 6.119731 5.557034 42 H 11.806698 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390123 5.922851 44 H 11.003074 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921457 7.089531 6.700860 46 H 4.598290 5.573131 4.474354 6.004430 3.824914 47 H 2.675034 8.954897 7.711455 9.130700 8.194661 48 H 2.675932 8.049130 6.686557 8.339433 6.087616 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156932 4.701300 2.419881 0.000000 40 H 4.946953 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685716 43 H 6.815905 5.592984 6.665689 8.345516 9.351620 44 H 7.263751 8.337789 3.666704 4.672416 7.145977 45 H 8.002547 6.731897 7.467772 9.319654 11.188630 46 H 5.531326 4.935316 4.372064 6.015901 9.490372 47 H 9.736093 8.529798 8.827669 10.759596 13.291317 48 H 7.849280 7.213612 6.441321 8.084051 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292092 0.000000 45 H 11.664032 9.214892 2.259811 10.086279 0.000000 46 H 8.483750 7.969211 4.792890 7.401215 4.297257 47 H 13.212224 11.100655 4.707229 11.247409 2.453507 48 H 10.526895 10.113357 6.344822 8.934500 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887871928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2788 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3511. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2361 1747. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000559 -0.000002568 -0.000001849 2 9 0.000000373 -0.000001879 -0.000000341 3 9 -0.000000243 0.000001217 0.000000264 4 8 -0.000000260 0.000001257 0.000000536 5 7 0.000000041 -0.000000814 0.000002621 6 7 0.000000216 -0.000000171 -0.000001311 7 7 -0.000000141 0.000000217 0.000003278 8 7 -0.000000022 -0.000000800 0.000004539 9 7 -0.000000311 0.000001909 -0.000000542 10 6 -0.000000076 0.000000055 0.000000185 11 6 0.000000029 -0.000000264 -0.000001355 12 6 0.000000133 -0.000001012 0.000001166 13 6 -0.000000116 0.000000342 0.000000175 14 6 -0.000000095 0.000000874 -0.000002305 15 6 0.000000045 -0.000000997 -0.000001253 16 6 0.000000064 -0.000000587 -0.000000268 17 6 -0.000000224 0.000001660 0.000000611 18 6 0.000000253 -0.000001021 -0.000001311 19 6 0.000000169 -0.000000347 0.000000005 20 6 -0.000000392 0.000001975 0.000000488 21 6 0.000000332 -0.000001571 0.000003282 22 6 0.000000477 -0.000002350 -0.000001714 23 6 -0.000000206 0.000000941 0.000000262 24 6 0.000000099 -0.000000404 -0.000001255 25 6 -0.000000221 0.000000369 0.000004350 26 6 0.000000210 -0.000001166 -0.000001467 27 6 -0.000000137 0.000000933 -0.000000743 28 6 0.000000171 -0.000000592 -0.000001198 29 6 -0.000000375 0.000001538 -0.000000663 30 6 -0.000000184 0.000000772 -0.000000837 31 6 -0.000000144 0.000001432 -0.000000723 32 1 0.000000273 -0.000001085 -0.000001673 33 1 0.000000171 -0.000001207 0.000001195 34 1 0.000000376 -0.000002026 0.000000829 35 1 -0.000000248 0.000001691 -0.000002029 36 1 -0.000000164 0.000001304 -0.000002294 37 1 -0.000000010 0.000000572 -0.000003357 38 1 -0.000000252 0.000001285 0.000001500 39 1 -0.000000482 0.000002446 0.000000666 40 1 0.000000202 -0.000001147 -0.000000294 41 1 -0.000000576 0.000002985 0.000000710 42 1 0.000000369 -0.000002426 0.000003035 43 1 0.000000616 -0.000003170 -0.000001868 44 1 -0.000000327 0.000001051 0.000005124 45 1 0.000000458 -0.000002202 -0.000001794 46 1 -0.000000243 0.000001521 -0.000000593 47 1 0.000000260 -0.000001143 -0.000001492 48 1 -0.000000448 0.000002600 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005124 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000033 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 20 111 DE= -4.46D-11 DEPred=-3.17D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00214 0.00323 0.00340 0.00488 Eigenvalues --- 0.00539 0.00949 0.01246 0.01490 0.01535 Eigenvalues --- 0.01804 0.01872 0.01984 0.02058 0.02066 Eigenvalues --- 0.02125 0.02134 0.02153 0.02162 0.02179 Eigenvalues --- 0.02186 0.02191 0.02202 0.02228 0.02232 Eigenvalues --- 0.02242 0.02260 0.02268 0.02296 0.02473 Eigenvalues --- 0.02506 0.02727 0.02881 0.03824 0.04243 Eigenvalues --- 0.04740 0.05004 0.05442 0.05595 0.05632 Eigenvalues --- 0.05685 0.05851 0.06056 0.06551 0.06738 Eigenvalues --- 0.07389 0.08109 0.08187 0.09310 0.11998 Eigenvalues --- 0.13930 0.14729 0.15551 0.15962 0.15981 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16025 0.16093 0.16125 0.16827 0.17412 Eigenvalues --- 0.17782 0.18630 0.19894 0.21861 0.22130 Eigenvalues --- 0.22712 0.22743 0.23313 0.23774 0.24147 Eigenvalues --- 0.24158 0.24618 0.24805 0.24930 0.25009 Eigenvalues --- 0.25138 0.25757 0.25802 0.26289 0.26887 Eigenvalues --- 0.27692 0.28365 0.29036 0.29604 0.30548 Eigenvalues --- 0.32184 0.32840 0.33766 0.34434 0.34466 Eigenvalues --- 0.34509 0.34541 0.34746 0.34874 0.35229 Eigenvalues --- 0.35397 0.35414 0.35441 0.35478 0.35539 Eigenvalues --- 0.35579 0.35645 0.35718 0.35996 0.36057 Eigenvalues --- 0.36362 0.40993 0.41868 0.42045 0.42386 Eigenvalues --- 0.42909 0.43743 0.44954 0.45578 0.46403 Eigenvalues --- 0.46474 0.46697 0.47281 0.47470 0.47569 Eigenvalues --- 0.47682 0.48848 0.49320 0.49949 0.51981 Eigenvalues --- 0.53021 0.53792 0.55752 0.56506 0.60700 Eigenvalues --- 0.63789 0.66160 1.25769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.53494733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70435 0.29565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 -0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 -0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 0.00000 -0.00000 0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 0.00000 1.89106 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.397496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718974 2.571736 2 9 0 -3.568841 -1.114866 1.743983 3 9 0 -7.012121 -1.112369 -1.424071 4 8 0 -0.871095 0.270606 -1.266947 5 7 0 -2.118239 2.042417 0.710877 6 7 0 1.546816 -1.022801 0.238437 7 7 0 -1.809854 2.736456 -0.406744 8 7 0 -3.471548 3.764279 0.718449 9 7 0 8.643700 0.965884 -1.664654 10 6 0 -1.558201 -0.216471 -0.142145 11 6 0 -0.888705 -1.568579 0.262966 12 6 0 -1.428078 0.804228 1.013337 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805903 -2.525829 -0.929195 15 6 0 0.475536 -1.388876 0.874220 16 6 0 -3.968698 -0.894937 0.470491 17 6 0 -3.518009 -0.261959 -1.770235 18 6 0 2.648905 -0.973439 1.062964 19 6 0 -5.305007 -1.120565 0.183593 20 6 0 -4.850699 -0.475123 -2.109712 21 6 0 -3.110335 2.667031 1.364988 22 6 0 2.401547 -1.319458 2.369133 23 6 0 -5.723651 -0.901295 -1.120642 24 6 0 3.943668 -0.566211 0.497774 25 6 0 -2.651648 3.756995 -0.358238 26 6 0 5.123767 -0.594167 1.256826 27 6 0 4.009813 -0.135929 -0.835956 28 6 0 6.332510 -0.201110 0.706609 29 6 0 5.213778 0.258842 -1.397572 30 6 0 6.385034 0.229469 -0.627706 31 6 0 7.630006 0.635312 -1.199665 32 1 0 -1.532182 -2.011899 1.029108 33 1 0 -0.368552 1.026909 1.163413 34 1 0 -1.846963 0.412237 1.940024 35 1 0 -0.149326 -2.116091 -1.698031 36 1 0 -1.796412 -2.689598 -1.361305 37 1 0 -0.407169 -3.491258 -0.606830 38 1 0 -1.060915 1.227207 -1.329413 39 1 0 -2.812358 0.062961 -2.526414 40 1 0 -5.990989 -1.455104 0.952554 41 1 0 -5.211086 -0.316735 -3.119856 42 1 0 -3.525284 2.297378 2.292392 43 1 0 3.084628 -1.357252 3.205623 44 1 0 -2.664879 4.518216 -1.126253 45 1 0 5.105339 -0.931668 2.287820 46 1 0 3.098888 -0.115120 -1.423490 47 1 0 7.238911 -0.227624 1.301974 48 1 0 5.253817 0.591374 -2.429465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617028 4.273531 6.296785 0.000000 5 N 5.082220 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128159 4.801186 7 N 5.938627 4.748931 6.550724 2.775181 1.351247 8 N 7.163058 4.986707 6.395916 4.786428 2.190048 9 N 9.353604 12.848911 15.794991 9.548451 11.073456 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095184 6.384349 2.817512 5.028015 15 C 1.750722 4.145909 7.837321 3.025209 4.304430 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746467 3.664071 18 C 2.538467 6.256529 9.976977 4.400743 5.651993 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965213 3.828396 6.106280 4.205250 1.342482 22 C 1.712683 6.006514 10.151277 5.143887 5.872009 23 C 7.496050 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634911 11.136476 5.195811 6.602808 25 C 7.080388 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721806 12.439273 6.561680 7.726338 27 C 4.975406 8.065383 11.080719 4.916736 6.685126 28 C 6.079799 9.997392 13.544347 7.483940 8.743488 29 C 6.293331 9.428194 12.302581 6.086287 7.834869 30 C 6.767833 10.320454 13.487715 7.284348 8.796831 31 C 8.192770 11.710780 14.747766 8.509187 10.032866 32 H 2.768924 2.337455 6.070994 3.304351 4.108796 33 H 3.281922 3.894370 7.443695 2.594454 2.073030 34 H 3.417230 2.309836 6.349836 3.355151 2.059583 35 H 4.381173 4.954089 6.941214 2.530437 5.193520 36 H 4.784080 3.906930 5.449331 3.102890 5.175855 37 H 3.818351 4.601057 7.067700 3.847416 5.940174 38 H 5.212760 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857473 40 H 6.936272 2.570783 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459470 42 H 5.871474 3.456307 6.131598 4.880718 2.132128 43 H 2.447494 6.816436 11.110282 6.188825 6.697114 44 H 8.014281 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693143 12.674526 7.056883 7.969443 46 H 4.904954 7.449228 10.160069 3.991749 6.035637 47 H 6.779534 10.853114 14.536368 8.521725 9.646697 48 H 7.116723 9.907988 12.424443 6.242507 8.143371 6 7 8 9 10 6 N 0.000000 7 N 5.080896 0.000000 8 N 6.952016 2.254707 0.000000 9 N 7.611990 10.676800 12.660546 0.000000 10 C 3.230502 2.975420 4.499766 10.382427 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576101 2.428145 3.608965 10.422979 1.547222 13 C 4.672470 3.426077 4.412438 11.827505 1.535093 14 C 3.026176 5.382612 7.027507 10.100889 2.553142 15 C 1.298411 4.886946 6.492976 8.871848 2.558050 16 C 5.521875 4.314761 4.692221 12.926488 2.578010 17 C 5.501463 3.710444 4.733529 12.223990 2.548253 18 C 1.377274 5.983636 7.747555 6.865744 4.441288 19 C 6.852740 5.238435 5.244935 14.224476 3.868080 20 C 6.836809 4.739313 5.279497 13.578416 3.844316 21 C 6.047564 2.198887 1.323798 12.256834 3.604880 22 C 2.314830 6.472390 7.941183 7.775519 4.816919 23 C 7.397401 5.390796 5.497436 14.498382 4.333290 24 C 2.453697 6.695430 8.589952 5.395712 5.549990 25 C 6.389803 1.323809 1.353345 11.708199 4.126834 26 C 3.743718 7.869919 9.652220 4.833087 6.837286 27 C 2.829703 6.504102 8.578960 4.834629 5.611653 28 C 4.878240 8.727367 10.575632 3.510892 7.936242 29 C 4.214942 7.513436 9.602110 3.512209 6.903747 30 C 5.072153 8.572630 10.557425 2.592131 7.970547 31 C 6.467045 9.703323 11.692480 1.163215 9.288005 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953900 2.732270 4.161703 9.445759 2.160033 34 H 4.058629 3.303134 3.920167 11.106496 2.194103 35 H 2.796800 5.288855 7.173234 9.317564 2.830948 36 H 4.063812 5.509395 6.984553 11.065736 2.767571 37 H 3.259726 6.386860 7.986839 10.144128 3.502147 38 H 3.784303 1.920953 4.054827 9.713920 1.934193 39 H 5.275005 3.556064 4.966228 11.523852 2.708455 40 H 7.583888 6.074435 5.800375 15.062706 4.730981 41 H 7.579307 5.315198 5.866281 13.989919 4.713850 42 H 6.400665 3.228130 2.152204 12.865274 4.014452 43 H 3.358708 7.332366 8.683292 7.747247 5.836506 44 H 7.092504 2.103195 2.149898 11.865619 4.960894 45 H 4.107476 8.278629 9.903425 5.634071 7.128745 46 H 2.448431 5.767236 7.925167 5.654349 4.831211 47 H 5.844944 9.673967 11.445074 3.492674 8.914864 48 H 4.844081 7.654295 9.803504 3.495211 7.231047 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447961 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629880 6.126947 5.435964 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567726 7.048564 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703840 8.343152 6.608403 4.731174 27 C 5.220689 5.820175 7.063426 5.376936 4.121370 28 C 7.362930 7.831444 9.446997 7.683561 5.978547 29 C 6.583096 7.086902 8.333325 6.649084 5.506990 30 C 7.545432 8.004254 9.448406 7.706629 6.308485 31 C 8.919913 9.326028 10.747599 9.012797 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126331 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749742 39 H 3.760718 3.872408 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618946 6.467339 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937487 6.406011 5.621943 43 H 4.948865 5.462841 7.198156 5.796423 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879185 8.610629 6.916163 4.862343 46 H 4.567010 5.222715 6.218394 4.615543 3.712667 47 H 8.302761 8.732968 10.430683 8.659035 6.875662 48 H 7.045932 7.519702 8.582965 6.977676 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309850 6.820051 4.534112 4.997554 22 C 6.660713 7.300262 1.373678 8.012935 8.565514 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804683 1.470268 9.270600 9.173232 25 C 4.905292 4.346989 7.245185 5.578932 5.080779 26 C 9.131359 9.162629 2.511249 10.497060 10.527950 27 C 8.120317 7.586625 2.481812 9.422041 8.958024 28 C 10.327247 10.157322 3.780532 11.685493 11.535636 29 C 9.441331 8.755240 3.761825 10.726028 10.116301 30 C 10.472349 9.980838 4.273642 11.795671 11.354932 31 C 11.817826 11.198611 5.702537 13.126731 12.563011 32 H 2.737932 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621675 5.471772 5.749704 34 H 2.893094 4.124677 4.785621 4.170444 5.119590 35 H 4.558652 3.845913 4.093758 5.577869 4.996515 36 H 3.360820 3.004089 5.346320 4.142320 3.846125 37 H 4.537179 4.632409 4.297350 5.498524 5.576799 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801582 7.094389 4.392810 5.368613 43 H 7.579189 8.339883 2.219944 8.920463 9.591682 44 H 5.792388 4.898226 7.949041 6.362532 5.538812 45 H 9.254307 9.553976 2.745193 10.622559 10.893550 46 H 7.358401 6.627604 2.668642 8.615050 7.987268 47 H 11.258205 11.187090 4.656342 12.625292 12.564217 48 H 9.781291 8.837856 4.629392 11.011248 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073532 8.852809 0.000000 24 C 7.808001 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932281 0.000000 26 C 8.857062 3.028821 11.109147 1.403415 9.055282 27 C 7.962239 3.776222 9.767658 1.402980 7.730339 28 C 9.890753 4.412160 12.213931 2.425587 9.874998 29 C 9.095161 4.958602 11.002270 2.426154 8.670768 30 C 10.003727 5.219999 12.171354 2.803583 9.704518 31 C 11.227655 6.625271 13.442007 4.232498 10.778001 32 H 4.949320 4.213000 4.839760 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645035 3.870572 34 H 2.647805 4.607900 5.110944 6.047219 4.137262 35 H 6.405304 4.866560 5.734300 4.896560 6.523021 36 H 6.152442 5.780685 4.321938 6.396364 6.579980 37 H 7.008545 4.632706 5.936066 5.357783 7.591881 38 H 3.678724 5.670396 5.129835 5.621460 3.142204 39 H 4.691799 7.284385 3.373665 7.428692 4.286339 40 H 5.045817 8.512331 2.162479 9.984707 6.327350 41 H 5.781855 9.438572 2.145062 9.846777 5.547300 42 H 1.081159 6.943682 5.168474 8.197929 3.149533 43 H 7.613170 1.080622 9.823962 2.948922 8.471216 44 H 3.135537 8.483209 6.223119 8.494808 1.081424 45 H 9.016627 2.732670 11.352777 2.165018 9.442248 46 H 7.353259 4.039889 8.862674 2.146716 7.014037 47 H 10.746622 5.072575 13.204200 3.408813 10.791509 48 H 9.416223 5.900276 11.155531 3.409578 8.763990 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140964 8.076902 7.520174 8.393514 33 H 5.727319 4.951742 6.827951 6.189586 7.032420 34 H 7.076065 6.504489 8.294654 7.811347 8.625104 35 H 6.233214 4.686434 7.173817 5.873114 7.024608 36 H 7.689885 6.364705 8.749184 7.605089 8.717521 37 H 6.515950 5.551618 7.614031 6.803203 7.744564 38 H 6.946678 5.273891 7.800526 6.349342 7.545199 39 H 8.816280 7.031303 9.703132 8.107497 9.392807 40 H 11.152202 10.244757 12.389577 11.576161 12.589716 41 H 11.226821 9.501256 12.161817 10.581840 11.873464 42 H 9.178209 8.513826 10.292388 9.702714 10.536490 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616576 8.142288 10.323973 8.960419 10.027104 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349515 3.256750 0.000000 34 H 9.986008 2.608695 1.779508 0.000000 35 H 8.266595 3.059483 4.256098 4.744456 0.000000 36 H 9.996925 2.498634 4.714384 4.530200 1.776284 37 H 9.054072 2.475975 4.852740 4.878190 1.774342 38 H 8.712019 4.034416 2.594931 3.459952 3.484898 39 H 10.541859 4.311106 4.529482 4.582909 3.539240 40 H 13.947523 4.494090 6.149525 4.651345 6.448840 41 H 13.018724 5.798432 6.603174 6.119731 5.557039 42 H 11.806668 4.913065 3.585198 2.548466 6.841000 43 H 6.636063 5.145942 4.666829 5.390123 5.922848 44 H 11.003044 6.969288 4.764967 5.189423 7.118213 45 H 4.581693 6.841633 5.921469 7.089538 6.700849 46 H 4.598290 5.573134 4.474308 6.004397 3.824939 47 H 2.675034 8.954897 7.711455 9.130698 8.194657 48 H 2.675932 8.049133 6.686516 8.339401 6.087637 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985390 4.818031 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946959 6.144644 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419379 7.185849 4.509528 5.359269 4.685722 43 H 6.815903 5.592980 6.665696 8.345519 9.351616 44 H 7.263750 8.337789 3.666703 4.672418 7.145978 45 H 8.002538 6.731883 7.467784 9.319660 11.188630 46 H 5.531345 4.935350 4.372031 6.015894 9.490365 47 H 9.736090 8.529794 8.827675 10.759600 13.291316 48 H 7.849298 7.213643 6.441292 8.084046 11.919388 41 42 43 44 45 41 H 0.000000 42 H 6.242431 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816732 4.166479 9.292099 0.000000 45 H 11.664036 9.214902 2.259814 10.086298 0.000000 46 H 8.483748 7.969164 4.792888 7.401160 4.297256 47 H 13.212227 11.100652 4.707229 11.247415 2.453508 48 H 10.526894 10.113308 6.344820 8.934439 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890459999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2491 1016. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1305 820. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000501 -0.000002614 -0.000001801 2 9 0.000000332 -0.000001881 -0.000000402 3 9 -0.000000269 0.000001217 0.000000251 4 8 -0.000000240 0.000001217 0.000000507 5 7 0.000000017 -0.000000715 0.000002505 6 7 -0.000000042 -0.000000281 -0.000001175 7 7 -0.000000143 0.000000405 0.000003168 8 7 0.000000046 -0.000000866 0.000004559 9 7 -0.000000386 0.000001877 -0.000000515 10 6 0.000000013 0.000000071 0.000000196 11 6 0.000000128 -0.000000318 -0.000001314 12 6 0.000000200 -0.000001110 0.000001142 13 6 -0.000000089 0.000000390 0.000000125 14 6 -0.000000109 0.000000900 -0.000002324 15 6 0.000000289 -0.000000805 -0.000001468 16 6 0.000000189 -0.000000610 0.000000030 17 6 -0.000000330 0.000001677 0.000000457 18 6 0.000000200 -0.000001021 -0.000001421 19 6 -0.000000015 -0.000000362 -0.000000102 20 6 -0.000000381 0.000001970 0.000000509 21 6 0.000000155 -0.000001536 0.000003415 22 6 0.000000479 -0.000002345 -0.000001619 23 6 -0.000000118 0.000000961 0.000000236 24 6 0.000000139 -0.000000419 -0.000001189 25 6 -0.000000101 0.000000180 0.000004329 26 6 0.000000316 -0.000001120 -0.000001472 27 6 -0.000000156 0.000000943 -0.000000833 28 6 0.000000087 -0.000000534 -0.000001369 29 6 -0.000000148 0.000001533 -0.000000549 30 6 -0.000000091 0.000000796 -0.000000871 31 6 -0.000000285 0.000001391 -0.000000656 32 1 0.000000255 -0.000001124 -0.000001650 33 1 0.000000181 -0.000001201 0.000001201 34 1 0.000000332 -0.000002029 0.000000845 35 1 -0.000000261 0.000001687 -0.000002009 36 1 -0.000000178 0.000001303 -0.000002293 37 1 -0.000000016 0.000000582 -0.000003367 38 1 -0.000000281 0.000001304 0.000001531 39 1 -0.000000461 0.000002453 0.000000683 40 1 0.000000233 -0.000001155 -0.000000252 41 1 -0.000000566 0.000002984 0.000000743 42 1 0.000000342 -0.000002421 0.000003073 43 1 0.000000649 -0.000003167 -0.000001844 44 1 -0.000000342 0.000001057 0.000005144 45 1 0.000000446 -0.000002189 -0.000001786 46 1 -0.000000276 0.000001494 -0.000000612 47 1 0.000000240 -0.000001133 -0.000001475 48 1 -0.000000478 0.000002564 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001399 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 0.000000023 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 20 112 DE= 4.32D-11 DEPred=-7.40D-12 R=-5.84D+00 Trust test=-5.84D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00151 0.00318 0.00353 0.00519 Eigenvalues --- 0.00559 0.00950 0.01287 0.01491 0.01542 Eigenvalues --- 0.01804 0.01909 0.01984 0.02059 0.02066 Eigenvalues --- 0.02125 0.02134 0.02158 0.02162 0.02179 Eigenvalues --- 0.02189 0.02191 0.02202 0.02231 0.02235 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02473 Eigenvalues --- 0.02506 0.02734 0.02879 0.03852 0.04232 Eigenvalues --- 0.04784 0.04971 0.05439 0.05598 0.05684 Eigenvalues --- 0.05692 0.05871 0.06049 0.06543 0.06858 Eigenvalues --- 0.07359 0.08123 0.08206 0.09327 0.12264 Eigenvalues --- 0.14175 0.14778 0.15673 0.15965 0.15984 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16012 Eigenvalues --- 0.16022 0.16093 0.16122 0.16854 0.17393 Eigenvalues --- 0.17837 0.18716 0.19864 0.21888 0.22173 Eigenvalues --- 0.22719 0.22802 0.23377 0.23861 0.24091 Eigenvalues --- 0.24189 0.24639 0.24804 0.24936 0.25010 Eigenvalues --- 0.25138 0.25752 0.25804 0.26259 0.26844 Eigenvalues --- 0.27738 0.28421 0.29087 0.29598 0.30695 Eigenvalues --- 0.32192 0.32847 0.33907 0.34444 0.34489 Eigenvalues --- 0.34510 0.34552 0.34814 0.34928 0.35226 Eigenvalues --- 0.35396 0.35412 0.35440 0.35479 0.35537 Eigenvalues --- 0.35580 0.35660 0.35732 0.35998 0.36103 Eigenvalues --- 0.36388 0.41105 0.41919 0.42170 0.42412 Eigenvalues --- 0.42924 0.43658 0.44911 0.45602 0.46402 Eigenvalues --- 0.46630 0.46756 0.47284 0.47473 0.47577 Eigenvalues --- 0.47723 0.48837 0.49349 0.50033 0.52024 Eigenvalues --- 0.53022 0.53832 0.55711 0.56551 0.61041 Eigenvalues --- 0.63852 0.66065 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.47860000D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67147 0.32853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 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-3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.547461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718954 2.571741 2 9 0 -3.568845 -1.114875 1.743979 3 9 0 -7.012115 -1.112376 -1.424086 4 8 0 -0.871094 0.270617 -1.266939 5 7 0 -2.118251 2.042417 0.710886 6 7 0 1.546819 -1.022798 0.238437 7 7 0 -1.809864 2.736462 -0.406731 8 7 0 -3.471567 3.764273 0.718458 9 7 0 8.643709 0.965854 -1.664667 10 6 0 -1.558202 -0.216466 -0.142141 11 6 0 -0.888702 -1.568573 0.262968 12 6 0 -1.428086 0.804230 1.013345 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805898 -2.525820 -0.929195 15 6 0 0.475538 -1.388867 0.874222 16 6 0 -3.968699 -0.894942 0.470486 17 6 0 -3.518005 -0.261954 -1.770236 18 6 0 2.648908 -0.973432 1.062965 19 6 0 -5.305006 -1.120573 0.183583 20 6 0 -4.850693 -0.475121 -2.109718 21 6 0 -3.110352 2.667025 1.364995 22 6 0 2.401549 -1.319440 2.369136 23 6 0 -5.723646 -0.901299 -1.120652 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651663 3.756997 -0.358225 26 6 0 5.123770 -0.594160 1.256826 27 6 0 4.009819 -0.135942 -0.835962 28 6 0 6.332514 -0.201110 0.706606 29 6 0 5.213785 0.258821 -1.397580 30 6 0 6.385040 0.229455 -0.627714 31 6 0 7.630013 0.635290 -1.199675 32 1 0 -1.532178 -2.011896 1.029110 33 1 0 -0.368561 1.026915 1.163425 34 1 0 -1.846972 0.412235 1.940030 35 1 0 -0.149324 -2.116079 -1.698031 36 1 0 -1.796407 -2.689592 -1.361305 37 1 0 -0.407161 -3.491249 -0.606832 38 1 0 -1.060917 1.227217 -1.329402 39 1 0 -2.812352 0.062972 -2.526412 40 1 0 -5.990989 -1.455117 0.952542 41 1 0 -5.211078 -0.316730 -3.119862 42 1 0 -3.525304 2.297366 2.292396 43 1 0 3.084629 -1.357230 3.205627 44 1 0 -2.664894 4.518220 -1.126237 45 1 0 5.105340 -0.931650 2.287823 46 1 0 3.098895 -0.115138 -1.423497 47 1 0 7.238915 -0.227620 1.301972 48 1 0 5.253826 0.591342 -2.429477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617021 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333400 8.719367 3.128160 4.801197 7 N 5.938617 4.748932 6.550723 2.775182 1.351247 8 N 7.163049 4.986706 6.395911 4.786428 2.190048 9 N 9.353604 12.848921 15.794991 9.548456 11.073483 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918584 14 C 3.914548 4.095180 6.384346 2.817514 5.028015 15 C 1.750722 4.145912 7.837322 3.025207 4.304432 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256535 9.976978 4.400741 5.652000 19 C 6.534990 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006519 10.151279 5.143881 5.872007 23 C 7.496052 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634918 11.136476 5.195812 6.602823 25 C 7.080377 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721813 12.439274 6.561679 7.726348 27 C 4.975406 8.065392 11.080719 4.916742 6.685150 28 C 6.079799 9.997400 13.544348 7.483941 8.743504 29 C 6.293331 9.428203 12.302581 6.086293 7.834896 30 C 6.767833 10.320463 13.487716 7.284352 8.796854 31 C 8.192770 11.710789 14.747766 8.509191 10.032891 32 H 2.768925 2.337455 6.070998 3.304351 4.108796 33 H 3.281911 3.894371 7.443694 2.594454 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059582 35 H 4.381178 4.954086 6.941208 2.530437 5.193520 36 H 4.784084 3.906924 5.449326 3.102893 5.175854 37 H 3.818359 4.601055 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936275 2.570782 2.609316 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871468 3.456305 6.131592 4.880718 2.132128 43 H 2.447494 6.816441 11.110285 6.188818 6.697111 44 H 8.014271 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693148 12.674528 7.056880 7.969447 46 H 4.904955 7.449237 10.160069 3.991758 6.035665 47 H 6.779534 10.853122 14.536369 8.521724 9.646709 48 H 7.116723 9.907998 12.424442 6.242516 8.143404 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952026 2.254707 0.000000 9 N 7.611989 10.676827 12.660582 0.000000 10 C 3.230506 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.422999 1.547222 13 C 4.672472 3.426077 4.412435 11.827510 1.535093 14 C 3.026172 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521878 4.314762 4.692218 12.926494 2.578010 17 C 5.501463 3.710443 4.733525 12.223991 2.548253 18 C 1.377274 5.983641 7.747564 6.865744 4.441289 19 C 6.852742 5.238435 5.244932 14.224480 3.868080 20 C 6.836808 4.739312 5.279492 13.578415 3.844316 21 C 6.047575 2.198887 1.323798 12.256866 3.604878 22 C 2.314830 6.472385 7.941182 7.775519 4.816917 23 C 7.397402 5.390796 5.497431 14.498383 4.333290 24 C 2.453697 6.695442 8.589969 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708232 4.126834 26 C 3.743718 7.869926 9.652233 4.833087 6.837288 27 C 2.829702 6.504126 8.578988 4.834629 5.611661 28 C 4.878240 8.727380 10.575651 3.510892 7.936246 29 C 4.214942 7.513463 9.602143 3.512208 6.903755 30 C 5.072153 8.572652 10.557453 2.592131 7.970553 31 C 6.467045 9.703348 11.692513 1.163215 9.288012 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953913 2.732269 4.161704 9.445784 2.160034 34 H 4.058640 3.303134 3.920167 11.106517 2.194103 35 H 2.796797 5.288856 7.173232 9.317556 2.830947 36 H 4.063809 5.509396 6.984550 11.065728 2.767571 37 H 3.259719 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934193 39 H 5.275004 3.556062 4.966224 11.523851 2.708455 40 H 7.583891 6.074435 5.800372 15.062711 4.730981 41 H 7.579306 5.315197 5.866275 13.989915 4.713850 42 H 6.400677 3.228130 2.152204 12.865308 4.014450 43 H 3.358708 7.332359 8.683289 7.747248 5.836503 44 H 7.092513 2.103195 2.149898 11.865652 4.960894 45 H 4.107477 8.278630 9.903431 5.634070 7.128745 46 H 2.448431 5.767265 7.925199 5.654349 4.831221 47 H 5.844944 9.673977 11.445091 3.492674 8.914867 48 H 4.844080 7.654329 9.803544 3.495211 7.231057 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447968 5.911972 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827835 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584130 6.196349 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940820 5.567738 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171471 6.703849 8.343154 6.608401 4.731174 27 C 5.220689 5.820195 7.063430 5.376927 4.121370 28 C 7.362929 7.831456 9.447000 7.683557 5.978547 29 C 6.583095 7.086923 8.333330 6.649075 5.506990 30 C 7.545432 8.004272 9.448410 7.706622 6.308485 31 C 8.919913 9.326047 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644009 4.947966 40 H 5.149924 5.091997 3.427693 5.618942 6.467341 41 H 5.629705 5.714103 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937483 6.406009 5.621946 43 H 4.948865 5.462838 7.198156 5.796426 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358794 6.879188 8.610630 6.916164 4.862343 46 H 4.567009 5.222738 6.218400 4.615532 3.712667 47 H 8.302761 8.732979 10.430685 8.659032 6.875662 48 H 7.045931 7.519727 8.582971 6.977665 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771540 4.309846 6.820060 4.534108 4.997549 22 C 6.660715 7.300260 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919244 7.804682 1.470268 9.270603 9.173231 25 C 4.905291 4.346986 7.245191 5.578931 5.080776 26 C 9.131363 9.162628 2.511249 10.497063 10.527949 27 C 8.120322 7.586626 2.481812 9.422045 8.958023 28 C 10.327252 10.157321 3.780532 11.685496 11.535635 29 C 9.441337 8.755241 3.761825 10.726032 10.116301 30 C 10.472355 9.980839 4.273642 11.795675 11.354931 31 C 11.817832 11.198612 5.702537 13.126735 12.563010 32 H 2.737934 3.852550 4.308252 3.967821 4.819384 33 H 4.139407 4.492945 3.621684 5.471772 5.749704 34 H 2.893094 4.124676 4.785630 4.170444 5.119590 35 H 4.558648 3.845908 4.093757 5.577864 4.996509 36 H 3.360815 3.004089 5.346318 4.142314 3.846123 37 H 4.537177 4.632408 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702267 4.801578 7.094400 4.392805 5.368608 43 H 7.579191 8.339881 2.219944 8.920467 9.591681 44 H 5.792387 4.898223 7.949046 6.362531 5.538809 45 H 9.254310 9.553975 2.745193 10.622562 10.893548 46 H 7.358407 6.627606 2.668642 8.615054 7.987268 47 H 11.258210 11.187089 4.656342 12.625296 12.564215 48 H 9.781298 8.837858 4.629392 11.011252 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808018 2.539193 9.807580 0.000000 25 C 2.089958 7.664442 5.631882 7.932295 0.000000 26 C 8.857076 3.028821 11.109148 1.403415 9.055292 27 C 7.962266 3.776222 9.767659 1.402980 7.730366 28 C 9.890773 4.412160 12.213932 2.425587 9.875014 29 C 9.095192 4.958602 11.002271 2.426154 8.670800 30 C 10.003754 5.219999 12.171355 2.803583 9.704544 31 C 11.227685 6.625271 13.442008 4.232498 10.778031 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201252 3.825262 6.132859 4.645050 3.870572 34 H 2.647805 4.607902 5.110943 6.047233 4.137262 35 H 6.405302 4.866563 5.734294 4.896556 6.523021 36 H 6.152439 5.780687 4.321933 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357775 7.591881 38 H 3.678724 5.670389 5.129835 5.621464 3.142204 39 H 4.691795 7.284382 3.373665 7.428689 4.286336 40 H 5.045814 8.512334 2.162479 9.984711 6.327348 41 H 5.781850 9.438571 2.145062 9.846775 5.547296 42 H 1.081159 6.943685 5.168468 8.197948 3.149533 43 H 7.613169 1.080622 9.823964 2.948922 8.471210 44 H 3.135537 8.483204 6.223117 8.494821 1.081424 45 H 9.016633 2.732670 11.352778 2.165018 9.442250 46 H 7.353290 4.039889 8.862675 2.146716 7.014068 47 H 10.746639 5.072575 13.204201 3.408813 10.791522 48 H 9.416260 5.900277 11.155532 3.409577 8.764029 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140963 8.076901 7.520173 8.393513 33 H 5.727329 4.951767 6.827966 6.189612 7.032442 34 H 7.076076 6.504509 8.294668 7.811368 8.625123 35 H 6.233212 4.686425 7.173814 5.873105 7.024601 36 H 7.689883 6.364698 8.749180 7.605081 8.717515 37 H 6.515945 5.551603 7.614023 6.803186 7.744551 38 H 6.946678 5.273903 7.800530 6.349356 7.545208 39 H 8.816278 7.031302 9.703129 8.107496 9.392806 40 H 11.152206 10.244761 12.389582 11.576166 12.589721 41 H 11.226818 9.501254 12.161815 10.581837 11.873461 42 H 9.178225 8.513853 10.292409 9.702745 10.536518 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616585 8.142314 10.323988 8.960451 10.027130 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349538 3.256749 0.000000 34 H 9.986028 2.608693 1.779508 0.000000 35 H 8.266588 3.059483 4.256102 4.744457 0.000000 36 H 9.996918 2.498633 4.714385 4.530198 1.776284 37 H 9.054057 2.475975 4.852741 4.878191 1.774342 38 H 8.712030 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311108 4.529481 4.582908 3.539237 40 H 13.947528 4.494092 6.149525 4.651345 6.448834 41 H 13.018720 5.798436 6.603174 6.119731 5.557033 42 H 11.806700 4.913063 3.585199 2.548466 6.840998 43 H 6.636063 5.145942 4.666824 5.390124 5.922851 44 H 11.003074 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921473 7.089544 6.700851 46 H 4.598290 5.573133 4.474338 6.004419 3.824926 47 H 2.675034 8.954896 7.711467 9.130710 8.194655 48 H 2.675932 8.049132 6.686546 8.339425 6.087624 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156933 4.701299 2.419881 0.000000 40 H 4.946951 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592984 6.665688 8.345515 9.351621 44 H 7.263751 8.337789 3.666704 4.672416 7.145977 45 H 8.002538 6.731883 7.467781 9.319656 11.188634 46 H 5.531335 4.935331 4.372048 6.015895 9.490369 47 H 9.736087 8.529788 8.827677 10.759597 13.291320 48 H 7.849287 7.213623 6.441310 8.084046 11.919392 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607975 0.000000 44 H 5.816729 4.166479 9.292092 0.000000 45 H 11.664033 9.214912 2.259813 10.086299 0.000000 46 H 8.483746 7.969194 4.792889 7.401191 4.297256 47 H 13.212225 11.100671 4.707229 11.247427 2.453508 48 H 10.526891 10.113344 6.344820 8.934480 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887885309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2491 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000463 -0.000002610 -0.000001772 2 9 0.000000376 -0.000001876 -0.000000365 3 9 -0.000000144 0.000001236 0.000000303 4 8 -0.000000260 0.000001209 0.000000522 5 7 0.000000106 -0.000000817 0.000002528 6 7 -0.000000060 -0.000000230 -0.000001160 7 7 -0.000000174 0.000000472 0.000003017 8 7 0.000000006 -0.000000883 0.000004601 9 7 -0.000000411 0.000001882 -0.000000494 10 6 0.000000085 0.000000064 0.000000142 11 6 0.000000128 -0.000000314 -0.000001291 12 6 0.000000200 -0.000001185 0.000001208 13 6 0.000000028 0.000000421 0.000000140 14 6 -0.000000071 0.000000907 -0.000002312 15 6 0.000000367 -0.000000861 -0.000001495 16 6 0.000000066 -0.000000654 0.000000082 17 6 -0.000000418 0.000001667 0.000000342 18 6 0.000000082 -0.000000994 -0.000001560 19 6 0.000000017 -0.000000356 -0.000000072 20 6 -0.000000353 0.000001965 0.000000562 21 6 0.000000033 -0.000001325 0.000003440 22 6 0.000000519 -0.000002387 -0.000001606 23 6 -0.000000260 0.000000966 0.000000120 24 6 0.000000189 -0.000000426 -0.000001126 25 6 -0.000000055 0.000000142 0.000004378 26 6 0.000000286 -0.000001157 -0.000001442 27 6 -0.000000190 0.000000943 -0.000000842 28 6 0.000000122 -0.000000571 -0.000001264 29 6 -0.000000236 0.000001560 -0.000000655 30 6 -0.000000186 0.000000774 -0.000000808 31 6 -0.000000074 0.000001451 -0.000000763 32 1 0.000000213 -0.000001088 -0.000001656 33 1 0.000000181 -0.000001199 0.000001185 34 1 0.000000339 -0.000002038 0.000000856 35 1 -0.000000267 0.000001680 -0.000002006 36 1 -0.000000189 0.000001297 -0.000002303 37 1 -0.000000021 0.000000586 -0.000003357 38 1 -0.000000287 0.000001305 0.000001543 39 1 -0.000000462 0.000002441 0.000000686 40 1 0.000000207 -0.000001146 -0.000000267 41 1 -0.000000556 0.000002978 0.000000752 42 1 0.000000386 -0.000002446 0.000003051 43 1 0.000000663 -0.000003183 -0.000001808 44 1 -0.000000337 0.000001035 0.000005144 45 1 0.000000442 -0.000002197 -0.000001808 46 1 -0.000000278 0.000001505 -0.000000593 47 1 0.000000253 -0.000001137 -0.000001486 48 1 -0.000000467 0.000002595 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001400 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 0.000000036 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 20 113 DE= -4.55D-12 DEPred=-2.55D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00218 0.00308 0.00341 0.00496 Eigenvalues --- 0.00554 0.00949 0.01256 0.01492 0.01536 Eigenvalues --- 0.01805 0.01907 0.01982 0.02059 0.02066 Eigenvalues --- 0.02125 0.02134 0.02157 0.02163 0.02179 Eigenvalues --- 0.02189 0.02191 0.02202 0.02229 0.02232 Eigenvalues --- 0.02242 0.02260 0.02268 0.02297 0.02473 Eigenvalues --- 0.02506 0.02740 0.02880 0.03841 0.04209 Eigenvalues --- 0.04756 0.04979 0.05440 0.05596 0.05683 Eigenvalues --- 0.05696 0.05871 0.06051 0.06545 0.06844 Eigenvalues --- 0.07333 0.08117 0.08201 0.09321 0.12140 Eigenvalues --- 0.14014 0.14770 0.15635 0.15968 0.15986 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16024 0.16094 0.16122 0.16870 0.17410 Eigenvalues --- 0.17810 0.18716 0.19930 0.21865 0.22151 Eigenvalues --- 0.22714 0.22762 0.23367 0.23819 0.24117 Eigenvalues --- 0.24182 0.24642 0.24815 0.24931 0.25012 Eigenvalues --- 0.25139 0.25756 0.25810 0.26217 0.26850 Eigenvalues --- 0.27723 0.28370 0.29115 0.29601 0.30630 Eigenvalues --- 0.32158 0.32848 0.33869 0.34442 0.34486 Eigenvalues --- 0.34504 0.34548 0.34818 0.34920 0.35229 Eigenvalues --- 0.35398 0.35416 0.35439 0.35478 0.35532 Eigenvalues --- 0.35579 0.35654 0.35728 0.36000 0.36090 Eigenvalues --- 0.36384 0.41087 0.41901 0.42168 0.42407 Eigenvalues --- 0.42912 0.43568 0.44928 0.45583 0.46402 Eigenvalues --- 0.46623 0.46778 0.47287 0.47501 0.47575 Eigenvalues --- 0.47701 0.48825 0.49355 0.49973 0.52049 Eigenvalues --- 0.53012 0.53840 0.55718 0.56519 0.60936 Eigenvalues --- 0.63832 0.66069 1.25984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.86800732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.97297824D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 -0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 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-0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00001 0.00001 -0.91718 D31 1.25162 0.00000 0.00000 0.00001 0.00001 1.25163 D32 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D33 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98740 D34 -0.81860 0.00000 0.00000 0.00001 0.00001 -0.81859 D35 1.22980 0.00000 0.00000 0.00001 0.00001 1.22981 D36 1.17901 0.00000 0.00000 0.00001 0.00001 1.17902 D37 -2.93537 0.00000 0.00000 0.00001 0.00001 -2.93536 D38 -0.88697 0.00000 0.00000 0.00001 0.00001 -0.88696 D39 1.15990 -0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 -0.00000 -0.00000 -0.96683 D46 -3.05141 0.00000 0.00000 -0.00000 -0.00000 -3.05141 D47 1.13180 0.00000 0.00000 -0.00000 -0.00000 1.13180 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0.00003 0.94317 D67 -0.10332 0.00000 0.00000 0.00003 0.00003 -0.10330 D68 3.00739 0.00000 0.00000 0.00003 0.00003 3.00742 D69 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13908 -0.00000 0.00000 -0.00001 -0.00001 3.13908 D88 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D89 -3.05426 0.00000 0.00000 0.00004 0.00004 -3.05422 D90 0.08791 0.00000 0.00000 0.00004 0.00004 0.08795 D91 0.09129 0.00000 0.00000 0.00005 0.00005 0.09134 D92 -3.04972 0.00000 0.00000 0.00005 0.00005 -3.04967 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00001 0.00001 0.01135 D103 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.248354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.719002 2.571736 2 9 0 -3.568839 -1.114845 1.743994 3 9 0 -7.012128 -1.112360 -1.424050 4 8 0 -0.871096 0.270582 -1.266959 5 7 0 -2.118219 2.042418 0.710854 6 7 0 1.546810 -1.022806 0.238440 7 7 0 -1.809835 2.736444 -0.406775 8 7 0 -3.471513 3.764291 0.718418 9 7 0 8.643681 0.965943 -1.664633 10 6 0 -1.558200 -0.216482 -0.142150 11 6 0 -0.888710 -1.568589 0.262971 12 6 0 -1.428065 0.804227 1.013322 13 6 0 -3.036807 -0.461685 -0.473974 14 6 0 -0.805912 -2.525849 -0.929184 15 6 0 0.475532 -1.388889 0.874223 16 6 0 -3.968699 -0.894926 0.470501 17 6 0 -3.518013 -0.261976 -1.770233 18 6 0 2.648901 -0.973452 1.062966 19 6 0 -5.305010 -1.120549 0.183609 20 6 0 -4.850705 -0.475136 -2.109705 21 6 0 -3.110305 2.667047 1.364966 22 6 0 2.401547 -1.319483 2.369132 23 6 0 -5.723656 -0.901291 -1.120627 24 6 0 3.943662 -0.566212 0.497778 25 6 0 -2.651620 3.756991 -0.358274 26 6 0 5.123770 -0.594218 1.256813 27 6 0 4.009794 -0.135866 -0.835932 28 6 0 6.332509 -0.201146 0.706600 29 6 0 5.213755 0.258920 -1.397544 30 6 0 6.385020 0.229499 -0.627695 31 6 0 7.629989 0.635358 -1.199648 32 1 0 -1.532190 -2.011900 1.029116 33 1 0 -0.368536 1.026901 1.163392 34 1 0 -1.846949 0.412246 1.940015 35 1 0 -0.149333 -2.116120 -1.698023 36 1 0 -1.796422 -2.689616 -1.361293 37 1 0 -0.407183 -3.491277 -0.606811 38 1 0 -1.060910 1.227183 -1.329433 39 1 0 -2.812362 0.062932 -2.526418 40 1 0 -5.990992 -1.455075 0.952576 41 1 0 -5.211093 -0.316756 -3.119849 42 1 0 -3.525251 2.297405 2.292375 43 1 0 3.084630 -1.357281 3.205620 44 1 0 -2.664850 4.518204 -1.126296 45 1 0 5.105351 -0.931774 2.287789 46 1 0 3.098861 -0.115020 -1.423453 47 1 0 7.238918 -0.227699 1.301952 48 1 0 5.253785 0.591503 -2.429421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617040 4.273531 6.296784 0.000000 5 N 5.082238 3.624912 6.201676 2.933678 0.000000 6 N 2.562475 5.333388 8.719364 3.128154 4.801168 7 N 5.938646 4.748930 6.550725 2.775180 1.351247 8 N 7.163077 4.986707 6.395925 4.786429 2.190048 9 N 9.353603 12.848894 15.794986 9.548437 11.073402 10 C 3.865686 2.899529 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367922 2.392393 3.840790 12 C 3.678682 2.966417 6.387163 2.407213 1.449454 13 C 5.018527 2.372564 4.138744 2.419782 2.918587 14 C 3.914535 4.095190 6.384353 2.817511 5.028015 15 C 1.750722 4.145907 7.837320 3.025213 4.304428 16 C 5.229350 1.352789 3.591526 3.737957 3.479947 17 C 6.259282 3.616596 3.612733 2.746465 3.664075 18 C 2.538467 6.256523 9.976975 4.400744 5.651981 19 C 6.534989 2.334336 2.344971 4.868161 4.520839 20 C 7.403648 4.111375 2.355404 4.135650 4.664773 21 C 5.965230 3.828397 6.106288 4.205250 1.342482 22 C 1.712683 6.006512 10.151276 5.143895 5.872014 23 C 7.496051 3.590946 1.340439 4.994201 5.001892 24 C 3.979873 7.634901 11.136473 5.195807 6.602783 25 C 7.080407 5.384757 6.622725 4.018834 2.089812 26 C 4.705028 8.721803 12.439273 6.561686 7.726340 27 C 4.975405 8.065364 11.080712 4.916713 6.685059 28 C 6.079799 9.997386 13.544346 7.483942 8.743478 29 C 6.293330 9.428173 12.302574 6.086263 7.834797 30 C 6.767832 10.320440 13.487711 7.284337 8.796787 31 C 8.192769 11.710764 14.747761 8.509173 10.032816 32 H 2.768924 2.337456 6.070990 3.304350 4.108797 33 H 3.281943 3.894370 7.443696 2.594454 2.073030 34 H 3.417245 2.309835 6.349837 3.355151 2.059583 35 H 4.381166 4.954095 6.941221 2.530435 5.193518 36 H 4.784073 3.906940 5.449336 3.102886 5.175857 37 H 3.818335 4.601063 7.067703 3.847414 5.940174 38 H 5.212775 4.606599 6.395264 0.977250 2.438295 39 H 6.468855 4.493978 4.498285 2.323331 3.857477 40 H 6.936273 2.570783 2.609314 5.841025 5.223912 41 H 8.359246 5.195278 2.598547 4.755391 5.459474 42 H 5.871489 3.456309 6.131608 4.880719 2.132127 43 H 2.447494 6.816434 11.110281 6.188834 6.697122 44 H 8.014301 6.386470 7.119743 4.612985 3.131045 45 H 4.436513 8.693147 12.674528 7.056898 7.969473 46 H 4.904953 7.449202 10.160059 3.991709 6.035539 47 H 6.779533 10.853113 14.536369 8.521732 9.646701 48 H 7.116722 9.907962 12.424433 6.242473 8.143275 6 7 8 9 10 6 N 0.000000 7 N 5.080879 0.000000 8 N 6.951996 2.254708 0.000000 9 N 7.611990 10.676745 12.660475 0.000000 10 C 3.230494 2.975419 4.499767 10.382411 0.000000 11 C 2.496044 4.453128 5.942889 10.050174 1.562221 12 C 3.576083 2.428145 3.608966 10.422940 1.547223 13 C 4.672465 3.426077 4.412442 11.827493 1.535093 14 C 3.026183 5.382611 7.027509 10.100906 2.553142 15 C 1.298411 4.886945 6.492974 8.871848 2.558050 16 C 5.521869 4.314760 4.692224 12.926475 2.578010 17 C 5.501460 3.710446 4.733537 12.223982 2.548253 18 C 1.377274 5.983627 7.747541 6.865744 4.441284 19 C 6.852736 5.238435 5.244940 14.224466 3.868080 20 C 6.836806 4.739315 5.279507 13.578411 3.844315 21 C 6.047544 2.198887 1.323798 12.256770 3.604881 22 C 2.314830 6.472399 7.941187 7.775517 4.816923 23 C 7.397398 5.390797 5.497444 14.498375 4.333291 24 C 2.453698 6.695407 8.589922 5.395712 5.549981 25 C 6.389785 1.323809 1.353345 11.708132 4.126835 26 C 3.743717 7.869925 9.652221 4.833087 6.837287 27 C 2.829705 6.504031 8.578881 4.834629 5.611629 28 C 4.878239 8.727360 10.575618 3.510892 7.936239 29 C 4.214944 7.513359 9.602021 3.512209 6.903723 30 C 5.072153 8.572586 10.557369 2.592131 7.970533 31 C 6.467045 9.703272 11.692415 1.163215 9.287989 32 H 3.329221 4.968465 6.100975 10.939478 2.143844 33 H 2.953877 2.732271 4.161703 9.445714 2.160033 34 H 4.058612 3.303134 3.920168 11.106457 2.194103 35 H 2.796806 5.288853 7.173235 9.317581 2.830948 36 H 4.063816 5.509394 6.984559 11.065753 2.767572 37 H 3.259737 6.386859 7.986841 10.144158 3.502147 38 H 3.784294 1.920952 4.054827 9.713892 1.934193 39 H 5.275002 3.556067 4.966237 11.523846 2.708455 40 H 7.583885 6.074434 5.800379 15.062695 4.730982 41 H 7.579305 5.315201 5.866292 13.989916 4.713850 42 H 6.400645 3.228130 2.152204 12.865210 4.014453 43 H 3.358708 7.332378 8.683299 7.747244 5.836510 44 H 7.092487 2.103195 2.149898 11.865548 4.960894 45 H 4.107473 8.278665 9.903462 5.634071 7.128756 46 H 2.448435 5.767129 7.925055 5.654350 4.831175 47 H 5.844942 9.673977 11.445080 3.492673 8.914866 48 H 4.844084 7.654188 9.803383 3.495211 7.231015 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907368 3.874773 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823905 4.489786 17 C 3.571329 3.640446 1.397044 3.631526 4.920517 18 C 3.675442 4.447950 5.911967 4.279524 2.220753 19 C 4.439678 4.407254 2.451788 4.843042 5.827831 20 C 4.745801 4.806717 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629885 6.126950 5.435961 22 C 3.914558 4.584135 6.196350 4.756259 2.439078 23 C 5.073099 5.090641 2.798316 5.182668 6.530476 24 C 4.940821 5.567705 7.048557 5.332433 3.584192 25 C 5.644077 3.478100 4.237804 6.573177 6.146398 26 C 6.171469 6.703840 8.343153 6.608396 4.731172 27 C 5.220692 5.820122 7.063409 5.376963 4.121371 28 C 7.362928 7.831434 9.446995 7.683559 5.978546 29 C 6.583098 7.086848 8.333308 6.649112 5.506992 30 C 7.545433 8.004221 9.448396 7.706642 6.308485 31 C 8.919914 9.325990 10.747587 9.012813 7.719117 32 H 1.094335 2.818096 2.631790 2.150944 2.107862 33 H 2.796053 1.093026 3.466485 4.146348 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126327 35 H 2.166094 4.185089 3.545836 1.090911 2.745135 36 H 2.172297 4.240451 2.699920 1.093000 3.442557 37 H 2.164513 4.703019 4.013851 1.093143 2.718949 38 H 3.222071 2.408774 2.736466 3.782918 3.749745 39 H 3.760716 3.872410 2.130288 3.644007 4.947968 40 H 5.149925 5.091998 3.427694 5.618953 6.467338 41 H 5.629703 5.714106 3.427708 5.393026 7.031343 42 H 5.100563 2.874674 3.937492 6.406015 5.621938 43 H 4.948865 5.462847 7.198158 5.796418 3.499115 44 H 6.491054 4.461079 5.036186 7.287879 6.982680 45 H 6.358789 6.879207 8.610636 6.916142 4.862340 46 H 4.567014 5.222638 6.218369 4.615588 3.712670 47 H 8.302759 8.732971 10.430685 8.659027 6.875660 48 H 7.045936 7.519631 8.582942 6.977716 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644532 6.823785 0.000000 19 C 1.385258 2.783524 8.003724 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771546 4.309857 6.820036 4.534117 4.997563 22 C 6.660712 7.300264 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652918 1.387217 1.386336 24 C 7.919233 7.804679 1.470268 9.270594 9.173229 25 C 4.905293 4.346994 7.245173 5.578934 5.080785 26 C 9.131358 9.162631 2.511249 10.497058 10.527951 27 C 8.120301 7.586613 2.481812 9.422029 8.958015 28 C 10.327244 10.157322 3.780532 11.685490 11.535637 29 C 9.441314 8.755227 3.761825 10.726015 10.116292 30 C 10.472338 9.980832 4.273641 11.795662 11.354927 31 C 11.817814 11.198603 5.702537 13.126721 12.563006 32 H 2.737930 3.852543 4.308253 3.967815 4.819375 33 H 4.139407 4.492946 3.621660 5.471772 5.749705 34 H 2.893094 4.124678 4.785607 4.170445 5.119592 35 H 4.558658 3.845916 4.093759 5.577876 4.996519 36 H 3.360829 3.004088 5.346321 4.142328 3.846126 37 H 4.537184 4.632408 4.297354 5.498529 5.576799 38 H 4.024716 2.906759 4.932450 5.080701 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153099 3.866886 8.654011 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702276 4.801590 7.094371 4.392817 5.368623 43 H 7.579188 8.339886 2.219944 8.920462 9.591683 44 H 5.792388 4.898230 7.949031 6.362534 5.538817 45 H 9.254312 9.553983 2.745192 10.622562 10.893554 46 H 7.358378 6.627585 2.668642 8.615033 7.987254 47 H 11.258205 11.187094 4.656342 12.625292 12.564219 48 H 9.781269 8.837839 4.629392 11.011230 10.165660 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073540 8.852809 0.000000 24 C 7.807972 2.539193 9.807576 0.000000 25 C 2.089958 7.664452 5.631889 7.932254 0.000000 26 C 8.857061 3.028821 11.109148 1.403415 9.055287 27 C 7.962165 3.776220 9.767649 1.402980 7.730261 28 C 9.890739 4.412160 12.213930 2.425587 9.874988 29 C 9.095081 4.958600 11.002260 2.426154 8.670681 30 C 10.003676 5.219997 12.171348 2.803583 9.704466 31 C 11.227596 6.625270 13.442000 4.232497 10.777940 32 H 4.949322 4.213000 4.839756 5.688346 6.038053 33 H 3.201251 3.825270 6.132860 4.645008 3.870572 34 H 2.647806 4.607900 5.110946 6.047197 4.137263 35 H 6.405305 4.866556 5.734307 4.896566 6.523021 36 H 6.152448 5.780682 4.321944 6.396370 6.579982 37 H 7.008547 4.632698 5.936069 5.357795 7.591881 38 H 3.678724 5.670405 5.129834 5.621450 3.142203 39 H 4.691807 7.284389 3.373665 7.428690 4.286346 40 H 5.045822 8.512329 2.162479 9.984702 6.327351 41 H 5.781864 9.438573 2.145062 9.846776 5.547307 42 H 1.081159 6.943681 5.168483 8.197899 3.149534 43 H 7.613175 1.080622 9.823962 2.948921 8.471226 44 H 3.135537 8.483217 6.223123 8.494782 1.081424 45 H 9.016658 2.732671 11.352780 2.165017 9.442286 46 H 7.353157 4.039886 8.862660 2.146716 7.013923 47 H 10.746625 5.072576 13.204202 3.408813 10.791518 48 H 9.416117 5.900274 11.155518 3.409578 8.763869 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140968 8.076901 7.520178 8.393516 33 H 5.727319 4.951676 6.827940 6.189520 7.032380 34 H 7.076062 6.504440 8.294642 7.811296 8.625070 35 H 6.233206 4.686464 7.173815 5.873144 7.024621 36 H 7.689878 6.364730 8.749182 7.605114 8.717534 37 H 6.515941 5.551663 7.614031 6.803248 7.744588 38 H 6.946685 5.273849 7.800526 6.349299 7.545177 39 H 8.816284 7.031292 9.703134 8.107485 9.392802 40 H 11.152200 10.244745 12.389574 11.576148 12.589707 41 H 11.226823 9.501250 12.161819 10.581834 11.873461 42 H 9.178205 8.513755 10.292370 9.702636 10.536438 43 H 2.922021 4.322260 4.257989 5.323007 5.301391 44 H 9.616583 8.142208 10.323964 8.960328 10.027050 45 H 1.084986 3.404607 2.130702 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793921 0.000000 33 H 8.349471 3.256752 0.000000 34 H 9.985971 2.608696 1.779508 0.000000 35 H 8.266611 3.059483 4.256093 4.744455 0.000000 36 H 9.996940 2.498634 4.714382 4.530203 1.776284 37 H 9.054099 2.475975 4.852736 4.878190 1.774342 38 H 8.711993 4.034416 2.594931 3.459951 3.484896 39 H 10.541853 4.311101 4.529483 4.582910 3.539241 40 H 13.947513 4.494089 6.149526 4.651346 6.448848 41 H 13.018721 5.798427 6.603176 6.119733 5.557042 42 H 11.806609 4.913067 3.585196 2.548466 6.841001 43 H 6.636060 5.145942 4.666838 5.390125 5.922843 44 H 11.002980 6.969288 4.764968 5.189423 7.118212 45 H 4.581694 6.841629 5.921497 7.089557 6.700827 46 H 4.598290 5.573140 4.474215 6.004329 3.824991 47 H 2.675034 8.954895 7.711458 9.130697 8.194647 48 H 2.675932 8.049139 6.686432 8.339336 6.087680 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985387 4.818029 0.000000 39 H 3.156925 4.701296 2.419883 0.000000 40 H 4.946969 6.144651 6.058695 4.950903 0.000000 41 H 4.514750 6.282555 4.776333 2.500048 4.299844 42 H 6.419387 7.185852 4.509528 5.359277 4.685728 43 H 6.815899 5.592971 6.665707 8.345524 9.351614 44 H 7.263750 8.337788 3.666703 4.672424 7.145978 45 H 8.002517 6.731850 7.467809 9.319668 11.188632 46 H 5.531384 4.935420 4.371961 6.015875 9.490348 47 H 9.736082 8.529782 8.827685 10.759605 13.291315 48 H 7.849335 7.213707 6.441230 8.084028 11.919371 41 42 43 44 45 41 H 0.000000 42 H 6.242441 0.000000 43 H 10.483953 7.607974 0.000000 44 H 5.816739 4.166479 9.292111 0.000000 45 H 11.664040 9.214929 2.259820 10.086340 0.000000 46 H 8.483738 7.969068 4.792884 7.401042 4.297256 47 H 13.212231 11.100650 4.707231 11.247426 2.453509 48 H 10.526885 10.113206 6.344816 8.934310 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3896509296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1943. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2292 2053. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000505 -0.000002696 -0.000001941 2 9 0.000000301 -0.000001875 -0.000000410 3 9 -0.000000485 0.000001189 0.000000172 4 8 -0.000000077 0.000001245 0.000000400 5 7 -0.000000184 -0.000000681 0.000002743 6 7 0.000000257 -0.000000296 -0.000001154 7 7 0.000000034 0.000000200 0.000003294 8 7 0.000000216 -0.000000914 0.000004519 9 7 -0.000000373 0.000001890 -0.000000545 10 6 -0.000000182 0.000000008 0.000000406 11 6 0.000000035 -0.000000238 -0.000001398 12 6 0.000000204 -0.000001012 0.000000983 13 6 -0.000000359 0.000000328 0.000000046 14 6 -0.000000172 0.000000822 -0.000002384 15 6 0.000000059 -0.000000778 -0.000001234 16 6 0.000000234 -0.000000566 -0.000000193 17 6 -0.000000147 0.000001691 0.000000730 18 6 0.000000411 -0.000001083 -0.000001202 19 6 0.000000012 -0.000000335 -0.000000163 20 6 -0.000000530 0.000001945 0.000000455 21 6 0.000000396 -0.000001731 0.000003136 22 6 0.000000485 -0.000002200 -0.000001719 23 6 0.000000198 0.000000967 0.000000494 24 6 0.000000017 -0.000000406 -0.000001331 25 6 -0.000000443 0.000000390 0.000004402 26 6 0.000000252 -0.000001086 -0.000001543 27 6 -0.000000151 0.000000917 -0.000000760 28 6 -0.000000027 -0.000000601 -0.000001193 29 6 -0.000000344 0.000001458 -0.000000457 30 6 -0.000000055 0.000000841 -0.000000996 31 6 -0.000000185 0.000001395 -0.000000674 32 1 0.000000348 -0.000001163 -0.000001630 33 1 0.000000197 -0.000001197 0.000001225 34 1 0.000000320 -0.000002010 0.000000820 35 1 -0.000000246 0.000001711 -0.000002007 36 1 -0.000000155 0.000001323 -0.000002265 37 1 -0.000000017 0.000000559 -0.000003372 38 1 -0.000000274 0.000001372 0.000001481 39 1 -0.000000439 0.000002460 0.000000673 40 1 0.000000287 -0.000001160 -0.000000239 41 1 -0.000000593 0.000002994 0.000000694 42 1 0.000000297 -0.000002340 0.000003075 43 1 0.000000616 -0.000003137 -0.000001945 44 1 -0.000000339 0.000001061 0.000005146 45 1 0.000000475 -0.000002191 -0.000001751 46 1 -0.000000202 0.000001493 -0.000000618 47 1 0.000000295 -0.000001129 -0.000001440 48 1 -0.000000472 0.000002565 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000064 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 20 114 DE= 1.73D-11 DEPred=-1.25D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00143 0.00318 0.00349 0.00533 Eigenvalues --- 0.00565 0.00952 0.01292 0.01492 0.01538 Eigenvalues --- 0.01805 0.01917 0.01987 0.02059 0.02066 Eigenvalues --- 0.02125 0.02134 0.02159 0.02162 0.02179 Eigenvalues --- 0.02188 0.02191 0.02202 0.02230 0.02234 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02475 Eigenvalues --- 0.02506 0.02735 0.02880 0.03873 0.04279 Eigenvalues --- 0.04814 0.04976 0.05438 0.05600 0.05686 Eigenvalues --- 0.05699 0.05884 0.06061 0.06547 0.06863 Eigenvalues --- 0.07328 0.08127 0.08204 0.09330 0.12316 Eigenvalues --- 0.14405 0.14827 0.15647 0.15973 0.15989 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16013 Eigenvalues --- 0.16024 0.16093 0.16123 0.16864 0.17381 Eigenvalues --- 0.17836 0.18733 0.20064 0.21897 0.22160 Eigenvalues --- 0.22717 0.22816 0.23386 0.23871 0.24120 Eigenvalues --- 0.24178 0.24642 0.24820 0.24930 0.25022 Eigenvalues --- 0.25162 0.25758 0.25817 0.26293 0.26878 Eigenvalues --- 0.27713 0.28406 0.29160 0.29594 0.30749 Eigenvalues --- 0.32273 0.32847 0.33946 0.34444 0.34488 Eigenvalues --- 0.34515 0.34549 0.34821 0.34941 0.35241 Eigenvalues --- 0.35397 0.35428 0.35442 0.35479 0.35548 Eigenvalues --- 0.35579 0.35649 0.35719 0.35994 0.36094 Eigenvalues --- 0.36381 0.41082 0.41887 0.42239 0.42389 Eigenvalues --- 0.42914 0.43833 0.44967 0.45587 0.46401 Eigenvalues --- 0.46638 0.46777 0.47296 0.47545 0.47576 Eigenvalues --- 0.47721 0.48838 0.49342 0.50035 0.52116 Eigenvalues --- 0.53029 0.53842 0.55854 0.56545 0.60988 Eigenvalues --- 0.63855 0.66119 1.26011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.13301363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36276 0.63724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 -0.00000 0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 A41 2.15854 0.00000 -0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 -0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 -0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 -0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 -0.00000 -0.00000 -0.00000 1.92764 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0.00000 0.00000 2.07310 A74 2.09998 -0.00000 -0.00000 0.00000 -0.00000 2.09998 A75 2.09158 -0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 -0.00000 0.00000 -0.00000 2.09931 A77 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12084 D3 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D4 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D5 -2.79910 0.00000 -0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 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-3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.265161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718983 2.571735 2 9 0 -3.568840 -1.114861 1.743986 3 9 0 -7.012123 -1.112364 -1.424064 4 8 0 -0.871096 0.270600 -1.266951 5 7 0 -2.118234 2.042416 0.710871 6 7 0 1.546815 -1.022803 0.238437 7 7 0 -1.809849 2.736452 -0.406752 8 7 0 -3.471538 3.764282 0.718442 9 7 0 8.643695 0.965899 -1.664648 10 6 0 -1.558201 -0.216475 -0.142147 11 6 0 -0.888706 -1.568582 0.262966 12 6 0 -1.428074 0.804227 1.013333 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805905 -2.525834 -0.929194 15 6 0 0.475535 -1.388880 0.874220 16 6 0 -3.968698 -0.894934 0.470494 17 6 0 -3.518011 -0.261963 -1.770234 18 6 0 2.648904 -0.973443 1.062965 19 6 0 -5.305008 -1.120560 0.183598 20 6 0 -4.850701 -0.475125 -2.109710 21 6 0 -3.110326 2.667035 1.364983 22 6 0 2.401547 -1.319465 2.369133 23 6 0 -5.723652 -0.901292 -1.120637 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651641 3.756994 -0.358247 26 6 0 5.123767 -0.594176 1.256824 27 6 0 4.009809 -0.135916 -0.835950 28 6 0 6.332509 -0.201115 0.706608 29 6 0 5.213773 0.258859 -1.397565 30 6 0 6.385030 0.229478 -0.627703 31 6 0 7.630002 0.635325 -1.199660 32 1 0 -1.532184 -2.011900 1.029109 33 1 0 -0.368547 1.026906 1.163407 34 1 0 -1.846959 0.412238 1.940021 35 1 0 -0.149328 -2.116099 -1.698030 36 1 0 -1.796415 -2.689602 -1.361304 37 1 0 -0.407173 -3.491263 -0.606827 38 1 0 -1.060914 1.227200 -1.329418 39 1 0 -2.812359 0.062954 -2.526415 40 1 0 -5.990990 -1.455095 0.952561 41 1 0 -5.211089 -0.316738 -3.119853 42 1 0 -3.525274 2.297385 2.292388 43 1 0 3.084628 -1.357261 3.205622 44 1 0 -2.664872 4.518212 -1.126263 45 1 0 5.105341 -0.931689 2.287814 46 1 0 3.098883 -0.115100 -1.423482 47 1 0 7.238912 -0.227637 1.301971 48 1 0 5.253810 0.591402 -2.429455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617032 4.273531 6.296784 0.000000 5 N 5.082225 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333393 8.719366 3.128158 4.801181 7 N 5.938633 4.748931 6.550722 2.775181 1.351247 8 N 7.163063 4.986707 6.395916 4.786429 2.190048 9 N 9.353604 12.848906 15.794990 9.548448 11.073442 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678670 2.966417 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918585 14 C 3.914541 4.095186 6.384351 2.817512 5.028015 15 C 1.750721 4.145908 7.837321 3.025210 4.304430 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256527 9.976977 4.400744 5.651989 19 C 6.534988 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965217 3.828396 6.106280 4.205250 1.342482 22 C 1.712683 6.006513 10.151277 5.143889 5.872010 23 C 7.496050 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634908 11.136475 5.195810 6.602802 25 C 7.080393 5.384757 6.622719 4.018834 2.089812 26 C 4.705028 8.721804 12.439273 6.561681 7.726336 27 C 4.975406 8.065379 11.080718 4.916731 6.685110 28 C 6.079799 9.997390 13.544347 7.483941 8.743484 29 C 6.293331 9.428189 12.302581 6.086281 7.834852 30 C 6.767833 10.320450 13.487715 7.284346 8.796820 31 C 8.192770 11.710775 14.747766 8.509184 10.032853 32 H 2.768923 2.337456 6.070994 3.304351 4.108797 33 H 3.281928 3.894370 7.443695 2.594455 2.073030 34 H 3.417234 2.309835 6.349835 3.355151 2.059583 35 H 4.381171 4.954091 6.941217 2.530436 5.193519 36 H 4.784078 3.906933 5.449333 3.102888 5.175855 37 H 3.818347 4.601059 7.067701 3.847415 5.940174 38 H 5.212764 4.606600 6.395265 0.977250 2.438295 39 H 6.468851 4.493978 4.498285 2.323332 3.857473 40 H 6.936272 2.570783 2.609315 5.841025 5.223910 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871478 3.456308 6.131600 4.880719 2.132128 43 H 2.447494 6.816435 11.110282 6.188828 6.697116 44 H 8.014287 6.386471 7.119738 4.612986 3.131045 45 H 4.436513 8.693142 12.674527 7.056886 7.969447 46 H 4.904954 7.449222 10.160068 3.991741 6.035615 47 H 6.779534 10.853113 14.536369 8.521726 9.646695 48 H 7.116723 9.907982 12.424442 6.242500 8.143349 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952010 2.254707 0.000000 9 N 7.611990 10.676786 12.660527 0.000000 10 C 3.230500 2.975420 4.499766 10.382423 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576096 2.428145 3.608965 10.422968 1.547222 13 C 4.672469 3.426076 4.412439 11.827502 1.535093 14 C 3.026178 5.382612 7.027508 10.100894 2.553142 15 C 1.298411 4.886946 6.492976 8.871848 2.558050 16 C 5.521873 4.314760 4.692221 12.926485 2.578010 17 C 5.501463 3.710444 4.733531 12.223988 2.548253 18 C 1.377274 5.983634 7.747551 6.865744 4.441287 19 C 6.852739 5.238434 5.244935 14.224474 3.868080 20 C 6.836809 4.739312 5.279499 13.578416 3.844316 21 C 6.047559 2.198887 1.323797 12.256817 3.604880 22 C 2.314830 6.472393 7.941184 7.775519 4.816920 23 C 7.397401 5.390795 5.497437 14.498381 4.333290 24 C 2.453698 6.695424 8.589944 5.395712 5.549988 25 C 6.389798 1.323809 1.353345 11.708182 4.126835 26 C 3.743718 7.869918 9.652217 4.833087 6.837286 27 C 2.829703 6.504086 8.578941 4.834629 5.611647 28 C 4.878240 8.727363 10.575625 3.510892 7.936241 29 C 4.214943 7.513418 9.602088 3.512209 6.903741 30 C 5.072153 8.572619 10.557409 2.592131 7.970543 31 C 6.467045 9.703310 11.692462 1.163215 9.288001 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953894 2.732270 4.161703 9.445747 2.160033 34 H 4.058624 3.303134 3.920167 11.106485 2.194103 35 H 2.796802 5.288854 7.173234 9.317569 2.830948 36 H 4.063813 5.509394 6.984554 11.065741 2.767571 37 H 3.259730 6.386860 7.986840 10.144137 3.502147 38 H 3.784301 1.920953 4.054827 9.713913 1.934193 39 H 5.275004 3.556064 4.966230 11.523851 2.708455 40 H 7.583887 6.074433 5.800375 15.062703 4.730982 41 H 7.579308 5.315197 5.866283 13.989919 4.713850 42 H 6.400660 3.228130 2.152204 12.865256 4.014453 43 H 3.358708 7.332370 8.683294 7.747247 5.836507 44 H 7.092500 2.103195 2.149898 11.865601 4.960894 45 H 4.107476 8.278636 9.903430 5.634071 7.128747 46 H 2.448432 5.767213 7.925142 5.654349 4.831203 47 H 5.844943 9.673967 11.445072 3.492674 8.914864 48 H 4.844081 7.654271 9.803476 3.495211 7.231040 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823901 4.489787 17 C 3.571331 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447958 5.911970 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843039 5.827833 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908206 2.534499 3.629881 6.126948 5.435963 22 C 3.914558 4.584132 6.196349 4.756262 2.439079 23 C 5.073100 5.090640 2.798316 5.182666 6.530477 24 C 4.940821 5.567720 7.048562 5.332429 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171471 6.703838 8.343152 6.608403 4.731173 27 C 5.220690 5.820163 7.063422 5.376942 4.121370 28 C 7.362929 7.831439 9.446996 7.683562 5.978547 29 C 6.583096 7.086888 8.333322 6.649091 5.506991 30 C 7.545432 8.004245 9.448404 7.706633 6.308485 31 C 8.919914 9.326018 10.747596 9.012802 7.719117 32 H 1.094335 2.818095 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749743 39 H 3.760718 3.872408 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618949 6.467339 41 H 5.629705 5.714104 3.427708 5.393027 7.031344 42 H 5.100563 2.874674 3.937489 6.406013 5.621942 43 H 4.948865 5.462843 7.198157 5.796422 3.499114 44 H 6.491055 4.461079 5.036184 7.287879 6.982681 45 H 6.358793 6.879188 8.610630 6.916160 4.862342 46 H 4.567010 5.222698 6.218389 4.615553 3.712668 47 H 8.302761 8.732967 10.430683 8.659035 6.875661 48 H 7.045933 7.519685 8.582960 6.977685 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823786 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771543 4.309852 6.820046 4.534112 4.997556 22 C 6.660712 7.300263 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804682 1.470268 9.270598 9.173232 25 C 4.905291 4.346989 7.245182 5.578932 5.080779 26 C 9.131358 9.162629 2.511249 10.497059 10.527951 27 C 8.120313 7.586623 2.481812 9.422039 8.958023 28 C 10.327246 10.157322 3.780532 11.685492 11.535637 29 C 9.441327 8.755237 3.761825 10.726025 10.116300 30 C 10.472346 9.980837 4.273642 11.795669 11.354932 31 C 11.817823 11.198610 5.702538 13.126729 12.563011 32 H 2.737932 3.852546 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621671 5.471771 5.749704 34 H 2.893093 4.124677 4.785617 4.170443 5.119590 35 H 4.558654 3.845914 4.093758 5.577872 4.996517 36 H 3.360823 3.004089 5.346320 4.142323 3.846126 37 H 4.537180 4.632409 4.297352 5.498526 5.576799 38 H 4.024717 2.906759 4.932451 5.080701 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927862 3.401138 1.084138 42 H 3.702273 4.801585 7.094384 4.392812 5.368616 43 H 7.579188 8.339884 2.219944 8.920463 9.591682 44 H 5.792387 4.898226 7.949039 6.362531 5.538812 45 H 9.254307 9.553978 2.745193 10.622559 10.893551 46 H 7.358396 6.627600 2.668642 8.615047 7.987266 47 H 11.258205 11.187091 4.656342 12.625292 12.564217 48 H 9.781286 8.837853 4.629392 11.011244 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073533 8.852809 0.000000 24 C 7.807992 2.539193 9.807579 0.000000 25 C 2.089958 7.664447 5.631884 7.932274 0.000000 26 C 8.857059 3.028821 11.109147 1.403415 9.055281 27 C 7.962221 3.776222 9.767657 1.402980 7.730321 28 C 9.890747 4.412160 12.213931 2.425587 9.874994 29 C 9.095142 4.958602 11.002269 2.426154 8.670748 30 C 10.003713 5.219998 12.171353 2.803583 9.704505 31 C 11.227639 6.625271 13.442006 4.232498 10.777986 32 H 4.949321 4.213000 4.839759 5.688345 6.038053 33 H 3.201251 3.825266 6.132859 4.645027 3.870572 34 H 2.647805 4.607900 5.110943 6.047213 4.137262 35 H 6.405304 4.866560 5.734303 4.896562 6.523021 36 H 6.152444 5.780685 4.321940 6.396366 6.579980 37 H 7.008545 4.632705 5.936068 5.357787 7.591881 38 H 3.678724 5.670398 5.129834 5.621458 3.142204 39 H 4.691801 7.284387 3.373665 7.428692 4.286340 40 H 5.045817 8.512329 2.162479 9.984706 6.327348 41 H 5.781856 9.438573 2.145062 9.846777 5.547300 42 H 1.081159 6.943681 5.168476 8.197921 3.149533 43 H 7.613171 1.080622 9.823962 2.948922 8.471219 44 H 3.135537 8.483211 6.223118 8.494801 1.081424 45 H 9.016630 2.732670 11.352778 2.165018 9.442254 46 H 7.353237 4.039888 8.862671 2.146716 7.014012 47 H 10.746619 5.072575 13.204201 3.408813 10.791508 48 H 9.416198 5.900276 11.155529 3.409578 8.763963 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140965 8.076901 7.520174 8.393514 33 H 5.727317 4.951726 6.827947 6.189570 7.032409 34 H 7.076062 6.504477 8.294649 7.811334 8.625095 35 H 6.233213 4.686441 7.173818 5.873121 7.024612 36 H 7.689885 6.364711 8.749185 7.605095 8.717525 37 H 6.515951 5.551629 7.614033 6.803214 7.744571 38 H 6.946679 5.273882 7.800525 6.349332 7.545193 39 H 8.816282 7.031301 9.703133 8.107495 9.392806 40 H 11.152201 10.244754 12.389576 11.576158 12.589714 41 H 11.226822 9.501256 12.161819 10.581840 11.873464 42 H 9.178205 8.513809 10.292380 9.702695 10.536475 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616576 8.142270 10.323969 8.960398 10.027091 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349503 3.256752 0.000000 34 H 9.985998 2.608695 1.779508 0.000000 35 H 8.266600 3.059483 4.256097 4.744455 0.000000 36 H 9.996929 2.498634 4.714383 4.530200 1.776284 37 H 9.054080 2.475974 4.852739 4.878191 1.774342 38 H 8.712013 4.034417 2.594931 3.459951 3.484897 39 H 10.541859 4.311105 4.529482 4.582908 3.539241 40 H 13.947520 4.494090 6.149524 4.651344 6.448843 41 H 13.018724 5.798432 6.603175 6.119731 5.557041 42 H 11.806652 4.913066 3.585197 2.548467 6.841001 43 H 6.636062 5.145941 4.666832 5.390123 5.922847 44 H 11.003028 6.969289 4.764968 5.189422 7.118213 45 H 4.581693 6.841632 5.921473 7.089540 6.700845 46 H 4.598290 5.573135 4.474287 6.004381 3.824950 47 H 2.675034 8.954896 7.711453 9.130696 8.194656 48 H 2.675932 8.049134 6.686496 8.339385 6.087647 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985388 4.818030 0.000000 39 H 3.156928 4.701298 2.419882 0.000000 40 H 4.946962 6.144646 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419382 7.185851 4.509529 5.359272 4.685723 43 H 6.815903 5.592979 6.665699 8.345521 9.351615 44 H 7.263749 8.337789 3.666704 4.672419 7.145976 45 H 8.002535 6.731878 7.467789 9.319662 11.188629 46 H 5.531353 4.935366 4.372016 6.015891 9.490361 47 H 9.736089 8.529794 8.827676 10.759602 13.291315 48 H 7.849306 7.213658 6.441278 8.084043 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242433 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816732 4.166479 9.292103 0.000000 45 H 11.664037 9.214905 2.259815 10.086306 0.000000 46 H 8.483747 7.969143 4.792888 7.401135 4.297256 47 H 13.212229 11.100647 4.707230 11.247415 2.453508 48 H 10.526893 10.113284 6.344819 8.934410 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892114702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3031 265. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000540 -0.000002604 -0.000001751 2 9 0.000000339 -0.000001884 -0.000000400 3 9 -0.000000244 0.000001218 0.000000253 4 8 -0.000000236 0.000001259 0.000000534 5 7 0.000000185 -0.000000805 0.000002422 6 7 0.000000053 -0.000000223 -0.000001210 7 7 -0.000000236 0.000000348 0.000003286 8 7 0.000000009 -0.000000736 0.000004459 9 7 -0.000000304 0.000001916 -0.000000546 10 6 -0.000000018 0.000000108 0.000000137 11 6 0.000000098 -0.000000326 -0.000001311 12 6 0.000000156 -0.000001061 0.000001158 13 6 -0.000000087 0.000000364 0.000000208 14 6 -0.000000113 0.000000894 -0.000002301 15 6 0.000000206 -0.000000867 -0.000001464 16 6 0.000000167 -0.000000600 -0.000000051 17 6 -0.000000337 0.000001668 0.000000454 18 6 0.000000260 -0.000001039 -0.000001338 19 6 0.000000040 -0.000000358 -0.000000069 20 6 -0.000000356 0.000001981 0.000000498 21 6 0.000000193 -0.000001556 0.000003380 22 6 0.000000463 -0.000002332 -0.000001713 23 6 -0.000000173 0.000000953 0.000000237 24 6 0.000000079 -0.000000419 -0.000001220 25 6 -0.000000128 0.000000222 0.000004358 26 6 0.000000286 -0.000001144 -0.000001464 27 6 -0.000000136 0.000000949 -0.000000803 28 6 0.000000145 -0.000000552 -0.000001340 29 6 -0.000000231 0.000001542 -0.000000583 30 6 -0.000000096 0.000000787 -0.000000853 31 6 -0.000000340 0.000001366 -0.000000639 32 1 0.000000249 -0.000001107 -0.000001661 33 1 0.000000185 -0.000001210 0.000001198 34 1 0.000000340 -0.000002038 0.000000867 35 1 -0.000000245 0.000001694 -0.000002031 36 1 -0.000000176 0.000001305 -0.000002291 37 1 -0.000000012 0.000000579 -0.000003363 38 1 -0.000000281 0.000001258 0.000001527 39 1 -0.000000468 0.000002450 0.000000680 40 1 0.000000224 -0.000001152 -0.000000257 41 1 -0.000000566 0.000002981 0.000000744 42 1 0.000000334 -0.000002445 0.000003112 43 1 0.000000626 -0.000003168 -0.000001862 44 1 -0.000000342 0.000001040 0.000005164 45 1 0.000000451 -0.000002197 -0.000001794 46 1 -0.000000260 0.000001508 -0.000000600 47 1 0.000000234 -0.000001143 -0.000001484 48 1 -0.000000473 0.000002579 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005164 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000018 Search for a local minimum. Step number 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 20 115 DE= -2.86D-11 DEPred=-2.27D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00216 0.00310 0.00342 0.00499 Eigenvalues --- 0.00554 0.00950 0.01259 0.01492 0.01536 Eigenvalues --- 0.01806 0.01906 0.01986 0.02059 0.02067 Eigenvalues --- 0.02125 0.02134 0.02156 0.02162 0.02179 Eigenvalues --- 0.02189 0.02191 0.02202 0.02228 0.02232 Eigenvalues --- 0.02242 0.02260 0.02268 0.02297 0.02473 Eigenvalues --- 0.02506 0.02736 0.02880 0.03848 0.04235 Eigenvalues --- 0.04762 0.04981 0.05441 0.05597 0.05684 Eigenvalues --- 0.05720 0.05877 0.06071 0.06545 0.06857 Eigenvalues --- 0.07329 0.08131 0.08197 0.09321 0.12151 Eigenvalues --- 0.14118 0.14766 0.15623 0.15967 0.15985 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16024 0.16094 0.16124 0.16878 0.17378 Eigenvalues --- 0.17805 0.18730 0.20035 0.21871 0.22141 Eigenvalues --- 0.22712 0.22763 0.23338 0.23810 0.24111 Eigenvalues --- 0.24170 0.24636 0.24809 0.24930 0.25012 Eigenvalues --- 0.25137 0.25755 0.25815 0.26233 0.26872 Eigenvalues --- 0.27718 0.28395 0.29137 0.29593 0.30612 Eigenvalues --- 0.32187 0.32849 0.33913 0.34444 0.34487 Eigenvalues --- 0.34510 0.34549 0.34820 0.34937 0.35236 Eigenvalues --- 0.35397 0.35415 0.35440 0.35478 0.35538 Eigenvalues --- 0.35579 0.35655 0.35717 0.35999 0.36100 Eigenvalues --- 0.36385 0.41100 0.41911 0.42154 0.42414 Eigenvalues --- 0.42911 0.43697 0.44934 0.45586 0.46400 Eigenvalues --- 0.46622 0.46742 0.47268 0.47481 0.47577 Eigenvalues --- 0.47703 0.48834 0.49347 0.50015 0.51987 Eigenvalues --- 0.53009 0.53817 0.55694 0.56525 0.60962 Eigenvalues --- 0.63869 0.66140 1.25968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.11631675D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69520 0.30480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.291138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718957 2.571743 2 9 0 -3.568844 -1.114868 1.743983 3 9 0 -7.012117 -1.112376 -1.424080 4 8 0 -0.871094 0.270609 -1.266942 5 7 0 -2.118247 2.042418 0.710877 6 7 0 1.546818 -1.022799 0.238439 7 7 0 -1.809860 2.736457 -0.406743 8 7 0 -3.471559 3.764277 0.718445 9 7 0 8.643704 0.965870 -1.664662 10 6 0 -1.558202 -0.216470 -0.142142 11 6 0 -0.888703 -1.568575 0.262971 12 6 0 -1.428083 0.804231 1.013340 13 6 0 -3.036805 -0.461680 -0.473976 14 6 0 -0.805900 -2.525827 -0.929189 15 6 0 0.475538 -1.388869 0.874225 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518006 -0.261961 -1.770236 18 6 0 2.648907 -0.973434 1.062967 19 6 0 -5.305006 -1.120569 0.183588 20 6 0 -4.850695 -0.475127 -2.109716 21 6 0 -3.110345 2.667031 1.364985 22 6 0 2.401549 -1.319442 2.369138 23 6 0 -5.723647 -0.901300 -1.120647 24 6 0 3.943671 -0.566211 0.497774 25 6 0 -2.651657 3.756995 -0.358240 26 6 0 5.123774 -0.594189 1.256818 27 6 0 4.009812 -0.135910 -0.835950 28 6 0 6.332517 -0.201135 0.706599 29 6 0 5.213776 0.258857 -1.397568 30 6 0 6.385037 0.229463 -0.627710 31 6 0 7.630009 0.635302 -1.199670 32 1 0 -1.532179 -2.011895 1.029114 33 1 0 -0.368558 1.026914 1.163419 34 1 0 -1.846970 0.412240 1.940026 35 1 0 -0.149325 -2.116088 -1.698026 36 1 0 -1.796410 -2.689598 -1.361298 37 1 0 -0.407164 -3.491255 -0.606823 38 1 0 -1.060915 1.227209 -1.329409 39 1 0 -2.812353 0.062961 -2.526413 40 1 0 -5.990989 -1.455109 0.952549 41 1 0 -5.211080 -0.316740 -3.119861 42 1 0 -3.525296 2.297377 2.292388 43 1 0 3.084629 -1.357229 3.205628 44 1 0 -2.664887 4.518215 -1.126255 45 1 0 5.105349 -0.931708 2.287806 46 1 0 3.098883 -0.115085 -1.423479 47 1 0 7.238922 -0.227668 1.301958 48 1 0 5.253813 0.591404 -2.429456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128159 4.801193 7 N 5.938621 4.748932 6.550723 2.775181 1.351247 8 N 7.163053 4.986707 6.395913 4.786428 2.190048 9 N 9.353604 12.848916 15.794989 9.548452 11.073469 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419783 2.918584 14 C 3.914546 4.095181 6.384347 2.817513 5.028014 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256534 9.976978 4.400741 5.651999 19 C 6.534991 2.334336 2.344971 4.868162 4.520836 20 C 7.403646 4.111375 2.355404 4.135652 4.664767 21 C 5.965209 3.828396 6.106277 4.205250 1.342482 22 C 1.712683 6.006518 10.151279 5.143883 5.872009 23 C 7.496052 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136476 5.195810 6.602818 25 C 7.080382 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721815 12.439275 6.561683 7.726359 27 C 4.975406 8.065385 11.080717 4.916732 6.685125 28 C 6.079799 9.997401 13.544349 7.483944 8.743509 29 C 6.293330 9.428196 12.302579 6.086284 7.834871 30 C 6.767833 10.320460 13.487715 7.284349 8.796844 31 C 8.192769 11.710786 14.747765 8.509188 10.032879 32 H 2.768925 2.337456 6.070997 3.304351 4.108796 33 H 3.281915 3.894370 7.443694 2.594455 2.073030 34 H 3.417228 2.309835 6.349834 3.355151 2.059582 35 H 4.381176 4.954087 6.941209 2.530436 5.193519 36 H 4.784082 3.906926 5.449327 3.102892 5.175854 37 H 3.818356 4.601057 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936275 2.570782 2.609316 5.841025 5.223910 41 H 8.359245 5.195278 2.598547 4.755393 5.459468 42 H 5.871472 3.456307 6.131596 4.880718 2.132128 43 H 2.447495 6.816440 11.110285 6.188820 6.697112 44 H 8.014275 6.386472 7.119737 4.612986 3.131045 45 H 4.436513 8.693154 12.674530 7.056888 7.969471 46 H 4.904954 7.449226 10.160064 3.991739 6.035623 47 H 6.779533 10.853125 14.536371 8.521730 9.646724 48 H 7.116723 9.907988 12.424438 6.242502 8.143365 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611990 10.676813 12.660563 0.000000 10 C 3.230504 2.975420 4.499766 10.382431 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576108 2.428145 3.608965 10.422990 1.547222 13 C 4.672472 3.426077 4.412437 11.827507 1.535093 14 C 3.026174 5.382613 7.027506 10.100885 2.553141 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314761 4.692220 12.926491 2.578010 17 C 5.501463 3.710443 4.733527 12.223989 2.548253 18 C 1.377274 5.983640 7.747561 6.865744 4.441289 19 C 6.852742 5.238434 5.244934 14.224478 3.868080 20 C 6.836808 4.739311 5.279495 13.578414 3.844316 21 C 6.047571 2.198887 1.323798 12.256850 3.604879 22 C 2.314830 6.472388 7.941183 7.775519 4.816918 23 C 7.397401 5.390795 5.497434 14.498381 4.333290 24 C 2.453697 6.695437 8.589962 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708214 4.126834 26 C 3.743717 7.869938 9.652245 4.833087 6.837292 27 C 2.829704 6.504098 8.578957 4.834629 5.611651 28 C 4.878239 8.727387 10.575658 3.510892 7.936248 29 C 4.214943 7.513435 9.602111 3.512208 6.903747 30 C 5.072153 8.572641 10.557439 2.592131 7.970550 31 C 6.467045 9.703335 11.692496 1.163215 9.288008 32 H 3.329219 4.968465 6.100974 10.939475 2.143845 33 H 2.953909 2.732270 4.161703 9.445773 2.160034 34 H 4.058637 3.303134 3.920167 11.106508 2.194102 35 H 2.796799 5.288855 7.173233 9.317561 2.830947 36 H 4.063810 5.509395 6.984552 11.065733 2.767571 37 H 3.259722 6.386860 7.986839 10.144121 3.502147 38 H 3.784304 1.920953 4.054827 9.713924 1.934193 39 H 5.275003 3.556062 4.966226 11.523849 2.708455 40 H 7.583890 6.074434 5.800373 15.062708 4.730981 41 H 7.579306 5.315196 5.866278 13.989915 4.713850 42 H 6.400674 3.228130 2.152204 12.865291 4.014452 43 H 3.358708 7.332362 8.683289 7.747246 5.836504 44 H 7.092510 2.103195 2.149898 11.865634 4.960894 45 H 4.107474 8.278656 9.903460 5.634071 7.128753 46 H 2.448433 5.767218 7.925150 5.654349 4.831205 47 H 5.844943 9.673994 11.445109 3.492675 8.914871 48 H 4.844082 7.654286 9.803495 3.495211 7.231045 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439679 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908206 2.534499 3.629879 6.126946 5.435966 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940820 5.567734 7.048565 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171470 6.703857 8.343156 6.608395 4.731173 27 C 5.220690 5.820175 7.063424 5.376939 4.121370 28 C 7.362928 7.831460 9.447001 7.683553 5.978546 29 C 6.583096 7.086904 8.333324 6.649086 5.506991 30 C 7.545432 8.004264 9.448408 7.706626 6.308485 31 C 8.919913 9.326038 10.747601 9.012794 7.719117 32 H 1.094335 2.818094 2.631795 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185091 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091996 3.427693 5.618943 6.467341 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100563 2.874675 3.937486 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796426 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358791 6.879207 8.610635 6.916150 4.862341 46 H 4.567012 5.222706 6.218389 4.615553 3.712669 47 H 8.302760 8.732989 10.430689 8.659025 6.875661 48 H 7.045933 7.519699 8.582962 6.977682 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820058 4.534110 4.997552 22 C 6.660715 7.300261 1.373678 8.012938 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270602 9.173231 25 C 4.905291 4.346987 7.245189 5.578931 5.080777 26 C 9.131365 9.162630 2.511249 10.497064 10.527951 27 C 8.120316 7.586621 2.481812 9.422040 8.958020 28 C 10.327253 10.157323 3.780532 11.685497 11.535637 29 C 9.441331 8.755236 3.761825 10.726027 10.116297 30 C 10.472352 9.980838 4.273641 11.795673 11.354931 31 C 11.817829 11.198610 5.702537 13.126733 12.563009 32 H 2.737934 3.852550 4.308252 3.967821 4.819383 33 H 4.139407 4.492945 3.621682 5.471771 5.749704 34 H 2.893093 4.124676 4.785628 4.170443 5.119589 35 H 4.558649 3.845909 4.093757 5.577865 4.996510 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537178 4.632408 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702270 4.801581 7.094397 4.392808 5.368611 43 H 7.579191 8.339882 2.219944 8.920467 9.591682 44 H 5.792387 4.898224 7.949045 6.362531 5.538810 45 H 9.254315 9.553979 2.745192 10.622566 10.893552 46 H 7.358397 6.627597 2.668643 8.615047 7.987261 47 H 11.258213 11.187093 4.656342 12.625299 12.564218 48 H 9.781289 8.837851 4.629392 11.011245 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073530 8.852811 0.000000 24 C 7.808012 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631883 7.932289 0.000000 26 C 8.857086 3.028821 11.109150 1.403415 9.055305 27 C 7.962238 3.776221 9.767656 1.402980 7.730335 28 C 9.890778 4.412160 12.213933 2.425587 9.875022 29 C 9.095163 4.958601 11.002268 2.426154 8.670768 30 C 10.003742 5.219998 12.171353 2.803583 9.704531 31 C 11.227670 6.625271 13.442006 4.232498 10.778016 32 H 4.949320 4.213000 4.839763 5.688344 6.038053 33 H 3.201251 3.825263 6.132859 4.645045 3.870572 34 H 2.647805 4.607903 5.110943 6.047229 4.137262 35 H 6.405303 4.866562 5.734295 4.896558 6.523020 36 H 6.152440 5.780686 4.321934 6.396362 6.579980 37 H 7.008544 4.632707 5.936065 5.357777 7.591881 38 H 3.678724 5.670391 5.129835 5.621462 3.142204 39 H 4.691798 7.284383 3.373665 7.428689 4.286337 40 H 5.045816 8.512334 2.162479 9.984710 6.327348 41 H 5.781852 9.438571 2.145062 9.846775 5.547297 42 H 1.081159 6.943685 5.168471 8.197942 3.149534 43 H 7.613169 1.080622 9.823964 2.948922 8.471212 44 H 3.135537 8.483206 6.223117 8.494816 1.081424 45 H 9.016660 2.732671 11.352781 2.165017 9.442279 46 H 7.353245 4.039888 8.862668 2.146716 7.014018 47 H 10.746654 5.072576 13.204204 3.408813 10.791541 48 H 9.416217 5.900275 11.155527 3.409577 8.763980 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809072 6.140965 8.076900 7.520174 8.393513 33 H 5.727339 4.951743 6.827971 6.189590 7.032433 34 H 7.076083 6.504491 8.294672 7.811351 8.625115 35 H 6.233206 4.686438 7.173810 5.873117 7.024605 36 H 7.689877 6.364709 8.749177 7.605092 8.717519 37 H 6.515936 5.551622 7.614017 6.803204 7.744557 38 H 6.946686 5.273885 7.800534 6.349339 7.545203 39 H 8.816280 7.031297 9.703131 8.107492 9.392804 40 H 11.152208 10.244756 12.389582 11.576161 12.589719 41 H 11.226820 9.501252 12.161816 10.581835 11.873461 42 H 9.178234 8.513826 10.292413 9.702718 10.536505 43 H 2.922020 4.322261 4.257989 5.323008 5.301392 44 H 9.616598 8.142283 10.323997 8.960418 10.027117 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349528 3.256750 0.000000 34 H 9.986019 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256101 4.744456 0.000000 36 H 9.996922 2.498633 4.714385 4.530198 1.776285 37 H 9.054065 2.475975 4.852741 4.878191 1.774342 38 H 8.712023 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311108 4.529482 4.582908 3.539237 40 H 13.947525 4.494092 6.149524 4.651344 6.448835 41 H 13.018720 5.798436 6.603174 6.119730 5.557034 42 H 11.806685 4.913065 3.585198 2.548466 6.840999 43 H 6.636061 5.145942 4.666826 5.390125 5.922850 44 H 11.003058 6.969289 4.764968 5.189422 7.118213 45 H 4.581694 6.841629 5.921495 7.089562 6.700837 46 H 4.598290 5.573136 4.474299 6.004390 3.824951 47 H 2.675034 8.954894 7.711480 9.130720 8.194647 48 H 2.675932 8.049134 6.686514 8.339400 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946953 6.144643 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509529 5.359268 4.685720 43 H 6.815905 5.592984 6.665690 8.345516 9.351621 44 H 7.263750 8.337789 3.666704 4.672417 7.145977 45 H 8.002525 6.731861 7.467796 9.319661 11.188637 46 H 5.531354 4.935364 4.372016 6.015886 9.490362 47 H 9.736080 8.529776 8.827687 10.759601 13.291323 48 H 7.849304 7.213650 6.441284 8.084039 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292094 0.000000 45 H 11.664036 9.214936 2.259817 10.086330 0.000000 46 H 8.483741 7.969153 4.792886 7.401139 4.297256 47 H 13.212227 11.100685 4.707230 11.247447 2.453508 48 H 10.526887 10.113304 6.344817 8.934427 4.959281 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889355722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3073 363. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000558 -0.000002558 -0.000001783 2 9 0.000000372 -0.000001878 -0.000000387 3 9 -0.000000185 0.000001226 0.000000285 4 8 -0.000000282 0.000001232 0.000000536 5 7 0.000000131 -0.000000821 0.000002548 6 7 0.000000123 -0.000000161 -0.000001340 7 7 -0.000000166 0.000000253 0.000003201 8 7 -0.000000048 -0.000000814 0.000004527 9 7 -0.000000236 0.000001936 -0.000000573 10 6 -0.000000025 0.000000085 0.000000119 11 6 0.000000059 -0.000000304 -0.000001323 12 6 0.000000111 -0.000001037 0.000001227 13 6 -0.000000046 0.000000355 0.000000210 14 6 -0.000000074 0.000000882 -0.000002305 15 6 0.000000132 -0.000000990 -0.000001324 16 6 0.000000062 -0.000000609 -0.000000118 17 6 -0.000000297 0.000001652 0.000000498 18 6 0.000000199 -0.000000992 -0.000001326 19 6 0.000000176 -0.000000355 0.000000026 20 6 -0.000000343 0.000001989 0.000000496 21 6 0.000000212 -0.000001469 0.000003351 22 6 0.000000462 -0.000002407 -0.000001711 23 6 -0.000000294 0.000000945 0.000000185 24 6 0.000000116 -0.000000407 -0.000001214 25 6 -0.000000162 0.000000320 0.000004416 26 6 0.000000264 -0.000001161 -0.000001419 27 6 -0.000000103 0.000000947 -0.000000841 28 6 0.000000214 -0.000000512 -0.000001365 29 6 -0.000000187 0.000001539 -0.000000612 30 6 -0.000000052 0.000000824 -0.000000900 31 6 -0.000000526 0.000001301 -0.000000552 32 1 0.000000238 -0.000001067 -0.000001671 33 1 0.000000185 -0.000001219 0.000001182 34 1 0.000000380 -0.000002027 0.000000833 35 1 -0.000000250 0.000001689 -0.000002028 36 1 -0.000000172 0.000001303 -0.000002297 37 1 -0.000000015 0.000000585 -0.000003350 38 1 -0.000000276 0.000001277 0.000001520 39 1 -0.000000476 0.000002450 0.000000664 40 1 0.000000187 -0.000001146 -0.000000294 41 1 -0.000000572 0.000002983 0.000000724 42 1 0.000000390 -0.000002439 0.000003034 43 1 0.000000628 -0.000003186 -0.000001845 44 1 -0.000000322 0.000001033 0.000005132 45 1 0.000000441 -0.000002176 -0.000001798 46 1 -0.000000267 0.000001491 -0.000000592 47 1 0.000000211 -0.000001126 -0.000001485 48 1 -0.000000472 0.000002561 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005132 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000028 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= 2.41D-11 DEPred=-1.29D-12 R=-1.87D+01 Trust test=-1.87D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00196 0.00293 0.00346 0.00523 Eigenvalues --- 0.00555 0.00952 0.01282 0.01491 0.01537 Eigenvalues --- 0.01805 0.01926 0.01985 0.02059 0.02066 Eigenvalues --- 0.02125 0.02135 0.02158 0.02163 0.02179 Eigenvalues --- 0.02189 0.02191 0.02202 0.02230 0.02234 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02474 Eigenvalues --- 0.02506 0.02745 0.02883 0.03867 0.04372 Eigenvalues --- 0.04786 0.04983 0.05432 0.05596 0.05672 Eigenvalues --- 0.05693 0.05915 0.06062 0.06545 0.06951 Eigenvalues --- 0.07380 0.08116 0.08205 0.09325 0.12233 Eigenvalues --- 0.13989 0.14822 0.15629 0.15969 0.15994 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16021 0.16096 0.16124 0.16900 0.17281 Eigenvalues --- 0.17818 0.18773 0.20184 0.21833 0.22135 Eigenvalues --- 0.22702 0.22745 0.23353 0.23841 0.24114 Eigenvalues --- 0.24176 0.24639 0.24814 0.24941 0.25018 Eigenvalues --- 0.25179 0.25754 0.25824 0.26228 0.26876 Eigenvalues --- 0.27722 0.28394 0.29268 0.29561 0.30756 Eigenvalues --- 0.32221 0.32822 0.33849 0.34446 0.34487 Eigenvalues --- 0.34500 0.34553 0.34842 0.35022 0.35293 Eigenvalues --- 0.35396 0.35427 0.35440 0.35473 0.35536 Eigenvalues --- 0.35578 0.35641 0.35730 0.35996 0.36158 Eigenvalues --- 0.36343 0.41189 0.41969 0.42133 0.42408 Eigenvalues --- 0.42935 0.43647 0.44966 0.45585 0.46391 Eigenvalues --- 0.46547 0.46691 0.47283 0.47501 0.47577 Eigenvalues --- 0.47730 0.48840 0.49224 0.49975 0.52140 Eigenvalues --- 0.53002 0.53789 0.55726 0.56562 0.61144 Eigenvalues --- 0.63995 0.66010 1.26152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-8.80618740D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.02797664D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13371 -0.00000 0.00000 0.00001 0.00001 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11229 0.00000 0.00000 -0.00000 -0.00000 3.11228 D9 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98498 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3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00000 0.00000 -0.91718 D31 1.25162 0.00000 0.00000 0.00001 0.00001 1.25163 D32 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D33 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98740 D34 -0.81860 0.00000 0.00000 0.00001 0.00001 -0.81859 D35 1.22980 0.00000 0.00000 0.00001 0.00001 1.22981 D36 1.17901 0.00000 0.00000 0.00000 0.00000 1.17902 D37 -2.93537 -0.00000 0.00000 0.00001 0.00001 -2.93536 D38 -0.88697 -0.00000 0.00000 0.00001 0.00001 -0.88696 D39 1.15990 -0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 0.00000 0.00000 0.00000 0.00000 -3.09521 D49 0.05236 -0.00000 0.00000 0.00000 0.00000 0.05236 D50 1.12805 -0.00000 0.00000 0.00000 0.00000 1.12805 D51 -2.00756 -0.00000 0.00000 0.00000 0.00000 -2.00756 D52 -0.98448 0.00000 0.00000 0.00000 0.00000 -0.98448 D53 2.16309 0.00000 0.00000 0.00000 0.00000 2.16309 D54 1.12694 -0.00000 0.00000 0.00000 0.00000 1.12694 D55 -0.97573 -0.00000 0.00000 0.00000 0.00000 -0.97573 D56 -3.06462 -0.00000 0.00000 0.00000 0.00000 -3.06462 D57 -1.07110 0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 0.00000 0.00000 0.00000 0.00000 3.10942 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 0.00000 0.00000 0.00000 0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 0.00000 0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 0.00000 0.00000 -1.02629 D63 1.93477 -0.00000 0.00000 0.00001 0.00001 1.93478 D64 -1.23770 0.00000 0.00000 0.00001 0.00001 -1.23769 D65 -2.16757 0.00000 0.00000 0.00001 0.00001 -2.16756 D66 0.94314 0.00000 0.00000 0.00001 0.00001 0.94315 D67 -0.10332 0.00000 0.00000 0.00001 0.00001 -0.10331 D68 3.00740 0.00000 0.00000 0.00001 0.00001 3.00740 D69 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D78 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13622 -0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D88 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05424 -0.00000 0.00000 -0.00006 -0.00006 -3.05429 D90 0.08793 -0.00000 0.00000 -0.00005 -0.00005 0.08788 D91 0.09132 -0.00000 0.00000 -0.00006 -0.00006 0.09126 D92 -3.04969 -0.00000 0.00000 -0.00006 -0.00006 -3.04975 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 -0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 0.00000 0.00000 -0.00001 -0.00001 0.01134 D103 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13082 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D105 3.13781 -0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13287 0.00000 0.00000 0.00001 0.00001 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.588325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748482 -1.718986 2.571729 2 9 0 -3.568838 -1.114869 1.743983 3 9 0 -7.012124 -1.112359 -1.424065 4 8 0 -0.871097 0.270609 -1.266949 5 7 0 -2.118236 2.042415 0.710881 6 7 0 1.546816 -1.022803 0.238433 7 7 0 -1.809853 2.736457 -0.406738 8 7 0 -3.471546 3.764275 0.718459 9 7 0 8.643701 0.965885 -1.664650 10 6 0 -1.558201 -0.216472 -0.142147 11 6 0 -0.888705 -1.568580 0.262959 12 6 0 -1.428075 0.804225 1.013337 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805903 -2.525826 -0.929206 15 6 0 0.475536 -1.388880 0.874214 16 6 0 -3.968697 -0.894936 0.470491 17 6 0 -3.518012 -0.261953 -1.770234 18 6 0 2.648905 -0.973443 1.062962 19 6 0 -5.305007 -1.120562 0.183596 20 6 0 -4.850703 -0.475115 -2.109709 21 6 0 -3.110332 2.667027 1.364995 22 6 0 2.401546 -1.319466 2.369129 23 6 0 -5.723653 -0.901288 -1.120637 24 6 0 3.943668 -0.566212 0.497774 25 6 0 -2.651649 3.756995 -0.358230 26 6 0 5.123761 -0.594133 1.256837 27 6 0 4.009820 -0.135962 -0.835966 28 6 0 6.332503 -0.201075 0.706621 29 6 0 5.213785 0.258809 -1.397581 30 6 0 6.385034 0.229470 -0.627705 31 6 0 7.630006 0.635313 -1.199662 32 1 0 -1.532182 -2.011903 1.029099 33 1 0 -0.368548 1.026905 1.163411 34 1 0 -1.846958 0.412232 1.940024 35 1 0 -0.149327 -2.116086 -1.698041 36 1 0 -1.796413 -2.689594 -1.361317 37 1 0 -0.407169 -3.491257 -0.606844 38 1 0 -1.060916 1.227209 -1.329412 39 1 0 -2.812362 0.062968 -2.526413 40 1 0 -5.990988 -1.455101 0.952558 41 1 0 -5.211092 -0.316724 -3.119852 42 1 0 -3.525279 2.297371 2.292398 43 1 0 3.084626 -1.357267 3.205619 44 1 0 -2.664881 4.518217 -1.126243 45 1 0 5.105327 -0.931605 2.287841 46 1 0 3.098900 -0.115179 -1.423509 47 1 0 7.238899 -0.227563 1.301995 48 1 0 5.253830 0.591315 -2.429482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437271 0.000000 3 F 8.749935 4.678969 0.000000 4 O 4.617030 4.273531 6.296785 0.000000 5 N 5.082220 3.624911 6.201671 2.933678 0.000000 6 N 2.562474 5.333392 8.719368 3.128161 4.801185 7 N 5.938629 4.748930 6.550722 2.775181 1.351247 8 N 7.163059 4.986704 6.395910 4.786428 2.190048 9 N 9.353605 12.848907 15.794994 9.548453 11.073453 10 C 3.865677 2.899528 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966417 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095186 6.384352 2.817511 5.028015 15 C 1.750722 4.145906 7.837321 3.025211 4.304430 16 C 5.229344 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746467 3.664071 18 C 2.538467 6.256526 9.976977 4.400745 5.651990 19 C 6.534984 2.334336 2.344971 4.868161 4.520836 20 C 7.403644 4.111375 2.355404 4.135652 4.664768 21 C 5.965212 3.828393 6.106275 4.205249 1.342482 22 C 1.712682 6.006509 10.151275 5.143889 5.872007 23 C 7.496048 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634907 11.136477 5.195813 6.602805 25 C 7.080389 5.384755 6.622715 4.018834 2.089811 26 C 4.705029 8.721797 12.439272 6.561676 7.726317 27 C 4.975407 8.065386 11.080725 4.916747 6.685143 28 C 6.079800 9.997384 13.544347 7.483937 8.743470 29 C 6.293331 9.428196 12.302587 6.086295 7.834884 30 C 6.767834 10.320451 13.487718 7.284350 8.796829 31 C 8.192770 11.710777 14.747769 8.509188 10.032863 32 H 2.768923 2.337455 6.070993 3.304351 4.108798 33 H 3.281925 3.894369 7.443694 2.594454 2.073030 34 H 3.417228 2.309835 6.349836 3.355151 2.059583 35 H 4.381174 4.954091 6.941218 2.530435 5.193519 36 H 4.784079 3.906934 5.449335 3.102888 5.175855 37 H 3.818350 4.601060 7.067703 3.847414 5.940174 38 H 5.212762 4.606599 6.395265 0.977250 2.438296 39 H 6.468850 4.493978 4.498285 2.323333 3.857473 40 H 6.936268 2.570782 2.609315 5.841025 5.223909 41 H 8.359243 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456304 6.131594 4.880718 2.132128 43 H 2.447494 6.816430 11.110280 6.188828 6.697113 44 H 8.014283 6.386469 7.119734 4.612985 3.131045 45 H 4.436515 8.693130 12.674523 7.056876 7.969408 46 H 4.904955 7.449236 10.160078 3.991769 6.035673 47 H 6.779534 10.853103 14.536366 8.521718 9.646668 48 H 7.116724 9.907993 12.424451 6.242520 8.143398 6 7 8 9 10 6 N 0.000000 7 N 5.080896 0.000000 8 N 6.952014 2.254707 0.000000 9 N 7.611989 10.676800 12.660546 0.000000 10 C 3.230502 2.975420 4.499765 10.382427 0.000000 11 C 2.496045 4.453128 5.942887 10.050172 1.562221 12 C 3.576099 2.428145 3.608965 10.422976 1.547222 13 C 4.672471 3.426077 4.412435 11.827506 1.535093 14 C 3.026177 5.382612 7.027505 10.100888 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521874 4.314760 4.692217 12.926488 2.578009 17 C 5.501465 3.710444 4.733526 12.223993 2.548253 18 C 1.377274 5.983635 7.747553 6.865744 4.441287 19 C 6.852740 5.238434 5.244930 14.224476 3.868080 20 C 6.836811 4.739312 5.279492 13.578420 3.844316 21 C 6.047562 2.198887 1.323798 12.256831 3.604879 22 C 2.314830 6.472390 7.941181 7.775520 4.816918 23 C 7.397402 5.390795 5.497430 14.498384 4.333290 24 C 2.453698 6.695429 8.589949 5.395712 5.549990 25 C 6.389803 1.323809 1.353345 11.708200 4.126833 26 C 3.743719 7.869899 9.652196 4.833087 6.837280 27 C 2.829701 6.504123 8.578982 4.834629 5.611660 28 C 4.878241 8.727349 10.575610 3.510892 7.936237 29 C 4.214941 7.513454 9.602130 3.512208 6.903753 30 C 5.072153 8.572630 10.557423 2.592130 7.970547 31 C 6.467045 9.703323 11.692479 1.163215 9.288005 32 H 3.329220 4.968466 6.100973 10.939475 2.143845 33 H 2.953897 2.732269 4.161704 9.445755 2.160033 34 H 4.058625 3.303134 3.920167 11.106491 2.194103 35 H 2.796802 5.288854 7.173232 9.317564 2.830948 36 H 4.063813 5.509394 6.984552 11.065736 2.767571 37 H 3.259727 6.386860 7.986838 10.144127 3.502147 38 H 3.784304 1.920953 4.054827 9.713921 1.934194 39 H 5.275008 3.556064 4.966225 11.523856 2.708455 40 H 7.583887 6.074433 5.800369 15.062705 4.730981 41 H 7.579310 5.315197 5.866276 13.989924 4.713850 42 H 6.400663 3.228130 2.152204 12.865270 4.014451 43 H 3.358708 7.332368 8.683292 7.747250 5.836506 44 H 7.092505 2.103195 2.149898 11.865621 4.960893 45 H 4.107480 8.278596 9.903384 5.634070 7.128736 46 H 2.448427 5.767279 7.925211 5.654349 4.831226 47 H 5.844945 9.673939 11.445040 3.492674 8.914855 48 H 4.844078 7.654328 9.803540 3.495211 7.231057 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823902 4.489786 17 C 3.571331 3.640445 1.397044 3.631527 4.920518 18 C 3.675442 4.447958 5.911970 4.279524 2.220754 19 C 4.439678 4.407252 2.451788 4.843040 5.827832 20 C 4.745803 4.806715 2.442544 4.686087 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435963 22 C 3.914558 4.584128 6.196348 4.756264 2.439079 23 C 5.073099 5.090639 2.798316 5.182667 6.530476 24 C 4.940821 5.567722 7.048564 5.332428 3.584192 25 C 5.644076 3.478100 4.237799 6.573175 6.146400 26 C 6.171473 6.703823 8.343148 6.608414 4.731175 27 C 5.220688 5.820187 7.063432 5.376926 4.121369 28 C 7.362931 7.831429 9.446993 7.683569 5.978548 29 C 6.583094 7.086911 8.333331 6.649076 5.506990 30 C 7.545432 8.004251 9.448407 7.706629 6.308485 31 C 8.919913 9.326024 10.747600 9.012797 7.719117 32 H 1.094335 2.818096 2.631792 2.150943 2.107861 33 H 2.796055 1.093026 3.466485 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236563 3.126329 35 H 2.166094 4.185090 3.545834 1.090911 2.745137 36 H 2.172297 4.240450 2.699918 1.093000 3.442558 37 H 2.164513 4.703020 4.013850 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782918 3.749743 39 H 3.760718 3.872408 2.130288 3.644009 4.947969 40 H 5.149924 5.091996 3.427693 5.618950 6.467338 41 H 5.629705 5.714104 3.427708 5.393028 7.031345 42 H 5.100562 2.874674 3.937485 6.406011 5.621941 43 H 4.948865 5.462840 7.198155 5.796424 3.499114 44 H 6.491054 4.461079 5.036182 7.287878 6.982681 45 H 6.358798 6.879158 8.610622 6.916182 4.862346 46 H 4.567006 5.222741 6.218406 4.615522 3.712665 47 H 8.302763 8.732946 10.430677 8.659048 6.875663 48 H 7.045929 7.519719 8.582974 6.977661 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823788 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771539 4.309847 6.820047 4.534107 4.997551 22 C 6.660709 7.300262 1.373678 8.012932 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919238 7.804685 1.470268 9.270599 9.173234 25 C 4.905289 4.346986 7.245184 5.578928 5.080775 26 C 9.131353 9.162627 2.511250 10.497055 10.527949 27 C 8.120321 7.586632 2.481812 9.422046 8.958031 28 C 10.327242 10.157321 3.780533 11.685489 11.535636 29 C 9.441335 8.755247 3.761825 10.726032 10.116308 30 C 10.472348 9.980842 4.273642 11.795671 11.354936 31 C 11.817826 11.198614 5.702538 13.126731 12.563015 32 H 2.737931 3.852546 4.308252 3.967817 4.819379 33 H 4.139407 4.492945 3.621671 5.471771 5.749704 34 H 2.893094 4.124677 4.785615 4.170444 5.119591 35 H 4.558654 3.845915 4.093760 5.577872 4.996518 36 H 3.360824 3.004090 5.346321 4.142324 3.846127 37 H 4.537181 4.632410 4.297351 5.498527 5.576800 38 H 4.024717 2.906760 4.932453 5.080702 4.227204 39 H 3.352034 1.084124 6.616887 3.867580 2.148956 40 H 2.153098 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165868 8.927864 3.401138 1.084138 42 H 3.702268 4.801580 7.094384 4.392806 5.368610 43 H 7.579185 8.339883 2.219944 8.920459 9.591681 44 H 5.792385 4.898223 7.949041 6.362528 5.538808 45 H 9.254298 9.553972 2.745194 10.622552 10.893547 46 H 7.358410 6.627616 2.668642 8.615059 7.987278 47 H 11.258197 11.187087 4.656342 12.625286 12.564215 48 H 9.781298 8.837867 4.629392 11.011255 10.165683 21 22 23 24 25 21 C 0.000000 22 C 6.876133 0.000000 23 C 5.073528 8.852807 0.000000 24 C 7.807997 2.539194 9.807580 0.000000 25 C 2.089958 7.664445 5.631880 7.932280 0.000000 26 C 8.857039 3.028821 11.109145 1.403415 9.055260 27 C 7.962257 3.776223 9.767664 1.402980 7.730363 28 C 9.890733 4.412160 12.213929 2.425587 9.874979 29 C 9.095178 4.958603 11.002276 2.426154 8.670790 30 C 10.003725 5.220000 12.171356 2.803583 9.704519 31 C 11.227652 6.625272 13.442009 4.232498 10.778002 32 H 4.949320 4.213000 4.839758 5.688345 6.038052 33 H 3.201252 3.825263 6.132859 4.645030 3.870572 34 H 2.647805 4.607895 5.110944 6.047213 4.137262 35 H 6.405302 4.866562 5.734304 4.896562 6.523019 36 H 6.152442 5.780686 4.321941 6.396366 6.579978 37 H 7.008544 4.632707 5.936069 5.357784 7.591880 38 H 3.678724 5.670397 5.129835 5.621462 3.142203 39 H 4.691798 7.284387 3.373665 7.428695 4.286337 40 H 5.045813 8.512326 2.162479 9.984706 6.327345 41 H 5.781852 9.438572 2.145062 9.846780 5.547296 42 H 1.081159 6.943677 5.168470 8.197924 3.149534 43 H 7.613168 1.080621 9.823960 2.948923 8.471218 44 H 3.135537 8.483210 6.223114 8.494808 1.081424 45 H 9.016587 2.732669 11.352773 2.165018 9.442210 46 H 7.353298 4.039890 8.862683 2.146716 7.014083 47 H 10.746590 5.072575 13.204197 3.408813 10.791477 48 H 9.416253 5.900278 11.155539 3.409578 8.764029 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809076 6.140962 8.076903 7.520172 8.393513 33 H 5.727298 4.951755 6.827934 6.189596 7.032416 34 H 7.076046 6.504498 8.294637 7.811353 8.625099 35 H 6.233225 4.686424 7.173826 5.873106 7.024609 36 H 7.689895 6.364697 8.749192 7.605081 8.717522 37 H 6.515967 5.551603 7.614044 6.803189 7.744564 38 H 6.946668 5.273907 7.800517 6.349356 7.545200 39 H 8.816281 7.031312 9.703133 8.107506 9.392812 40 H 11.152197 10.244760 12.389572 11.576164 12.589715 41 H 11.226822 9.501264 12.161819 10.581848 11.873469 42 H 9.178185 8.513842 10.292366 9.702728 10.536486 43 H 2.922019 4.322265 4.257989 5.323013 5.301396 44 H 9.616555 8.142314 10.323954 8.960444 10.027106 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349511 3.256753 0.000000 34 H 9.986002 2.608697 1.779508 0.000000 35 H 8.266596 3.059483 4.256096 4.744456 0.000000 36 H 9.996925 2.498634 4.714383 4.530202 1.776284 37 H 9.054071 2.475975 4.852739 4.878191 1.774342 38 H 8.712021 4.034417 2.594930 3.459952 3.484896 39 H 10.541864 4.311104 4.529482 4.582909 3.539241 40 H 13.947522 4.494089 6.149524 4.651345 6.448843 41 H 13.018729 5.798431 6.603174 6.119732 5.557041 42 H 11.806664 4.913065 3.585199 2.548466 6.840999 43 H 6.636065 5.145941 4.666830 5.390118 5.922849 44 H 11.003047 6.969288 4.764968 5.189422 7.118211 45 H 4.581693 6.841638 5.921437 7.089510 6.700869 46 H 4.598290 5.573130 4.474339 6.004418 3.824915 47 H 2.675034 8.954899 7.711430 9.130675 8.194670 48 H 2.675932 8.049130 6.686535 8.339415 6.087620 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156929 4.701299 2.419883 0.000000 40 H 4.946964 6.144648 6.058695 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419379 7.185849 4.509528 5.359268 4.685717 43 H 6.815903 5.592980 6.665699 8.345521 9.351611 44 H 7.263748 8.337788 3.666703 4.672416 7.145973 45 H 8.002555 6.731912 7.467768 9.319658 11.188621 46 H 5.531326 4.935318 4.372063 6.015908 9.490372 47 H 9.736103 8.529814 8.827661 10.759599 13.291308 48 H 7.849284 7.213620 6.441314 8.084058 11.919393 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607969 0.000000 44 H 5.816727 4.166479 9.292102 0.000000 45 H 11.664035 9.214862 2.259810 10.086261 0.000000 46 H 8.483759 7.969199 4.792892 7.401210 4.297257 47 H 13.212227 11.100619 4.707229 11.247383 2.453507 48 H 10.526905 10.113335 6.344823 8.934482 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891715397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3394 453. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000002506 -0.000001756 2 9 0.000000334 -0.000001908 -0.000000348 3 9 -0.000000217 0.000001214 0.000000261 4 8 -0.000000245 0.000001192 0.000000489 5 7 0.000000085 -0.000000905 0.000002549 6 7 0.000000123 -0.000000133 -0.000001274 7 7 -0.000000191 0.000000232 0.000003187 8 7 -0.000000036 -0.000000837 0.000004486 9 7 -0.000000292 0.000001907 -0.000000559 10 6 0.000000015 0.000000142 0.000000185 11 6 0.000000100 -0.000000373 -0.000001283 12 6 0.000000204 -0.000001035 0.000001198 13 6 -0.000000089 0.000000363 0.000000150 14 6 -0.000000104 0.000000872 -0.000002336 15 6 0.000000207 -0.000000978 -0.000001366 16 6 0.000000039 -0.000000581 -0.000000128 17 6 -0.000000315 0.000001655 0.000000485 18 6 0.000000213 -0.000001034 -0.000001391 19 6 0.000000127 -0.000000360 -0.000000025 20 6 -0.000000387 0.000001976 0.000000514 21 6 0.000000252 -0.000001464 0.000003315 22 6 0.000000482 -0.000002390 -0.000001697 23 6 -0.000000176 0.000000962 0.000000235 24 6 0.000000092 -0.000000384 -0.000001230 25 6 -0.000000177 0.000000400 0.000004472 26 6 0.000000251 -0.000001170 -0.000001415 27 6 -0.000000159 0.000000956 -0.000000826 28 6 0.000000157 -0.000000596 -0.000001202 29 6 -0.000000351 0.000001535 -0.000000629 30 6 -0.000000089 0.000000802 -0.000000904 31 6 -0.000000267 0.000001401 -0.000000654 32 1 0.000000271 -0.000001079 -0.000001669 33 1 0.000000189 -0.000001216 0.000001209 34 1 0.000000353 -0.000002033 0.000000819 35 1 -0.000000247 0.000001695 -0.000002031 36 1 -0.000000165 0.000001316 -0.000002283 37 1 -0.000000027 0.000000595 -0.000003351 38 1 -0.000000293 0.000001289 0.000001547 39 1 -0.000000454 0.000002457 0.000000674 40 1 0.000000218 -0.000001153 -0.000000275 41 1 -0.000000575 0.000002984 0.000000722 42 1 0.000000358 -0.000002425 0.000003027 43 1 0.000000637 -0.000003183 -0.000001862 44 1 -0.000000329 0.000001040 0.000005140 45 1 0.000000451 -0.000002194 -0.000001814 46 1 -0.000000236 0.000001513 -0.000000588 47 1 0.000000261 -0.000001147 -0.000001472 48 1 -0.000000470 0.000002585 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001399 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 0.000000026 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= -1.96D-11 DEPred=-6.59D-12 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00193 0.00294 0.00346 0.00523 Eigenvalues --- 0.00558 0.00952 0.01285 0.01491 0.01536 Eigenvalues --- 0.01806 0.01926 0.01983 0.02059 0.02066 Eigenvalues --- 0.02125 0.02134 0.02158 0.02162 0.02179 Eigenvalues --- 0.02189 0.02192 0.02202 0.02231 0.02234 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02472 Eigenvalues --- 0.02506 0.02748 0.02886 0.03866 0.04477 Eigenvalues --- 0.04817 0.04987 0.05442 0.05597 0.05680 Eigenvalues --- 0.05772 0.05928 0.06069 0.06534 0.06973 Eigenvalues --- 0.07427 0.08119 0.08213 0.09329 0.12293 Eigenvalues --- 0.14109 0.14858 0.15637 0.15969 0.15997 Eigenvalues --- 0.16001 0.16004 0.16006 0.16009 0.16011 Eigenvalues --- 0.16021 0.16095 0.16127 0.16925 0.17330 Eigenvalues --- 0.17813 0.18785 0.20307 0.21807 0.22090 Eigenvalues --- 0.22676 0.22751 0.23347 0.23841 0.24110 Eigenvalues --- 0.24179 0.24639 0.24808 0.24941 0.25017 Eigenvalues --- 0.25186 0.25754 0.25827 0.26198 0.26889 Eigenvalues --- 0.27748 0.28417 0.29333 0.29572 0.30852 Eigenvalues --- 0.32235 0.32837 0.33780 0.34445 0.34489 Eigenvalues --- 0.34502 0.34555 0.34845 0.35042 0.35318 Eigenvalues --- 0.35396 0.35434 0.35444 0.35475 0.35535 Eigenvalues --- 0.35579 0.35630 0.35714 0.35997 0.36203 Eigenvalues --- 0.36324 0.41180 0.41897 0.42319 0.42418 Eigenvalues --- 0.42946 0.43678 0.45003 0.45565 0.46405 Eigenvalues --- 0.46562 0.46675 0.47281 0.47500 0.47579 Eigenvalues --- 0.47741 0.48855 0.49254 0.49976 0.52171 Eigenvalues --- 0.53008 0.53794 0.55779 0.56559 0.61257 Eigenvalues --- 0.64039 0.66141 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.14647485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.78303205D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30839 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 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0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.473455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718952 2.571746 2 9 0 -3.568846 -1.114865 1.743984 3 9 0 -7.012115 -1.112381 -1.424083 4 8 0 -0.871094 0.270608 -1.266941 5 7 0 -2.118247 2.042419 0.710875 6 7 0 1.546817 -1.022799 0.238441 7 7 0 -1.809859 2.736458 -0.406746 8 7 0 -3.471558 3.764279 0.718440 9 7 0 8.643702 0.965871 -1.664662 10 6 0 -1.558202 -0.216469 -0.142141 11 6 0 -0.888704 -1.568574 0.262975 12 6 0 -1.428084 0.804233 1.013340 13 6 0 -3.036805 -0.461681 -0.473975 14 6 0 -0.805900 -2.525828 -0.929184 15 6 0 0.475537 -1.388867 0.874227 16 6 0 -3.968699 -0.894938 0.470489 17 6 0 -3.518005 -0.261964 -1.770236 18 6 0 2.648907 -0.973433 1.062968 19 6 0 -5.305007 -1.120570 0.183587 20 6 0 -4.850692 -0.475132 -2.109718 21 6 0 -3.110345 2.667033 1.364982 22 6 0 2.401549 -1.319440 2.369139 23 6 0 -5.723646 -0.901304 -1.120649 24 6 0 3.943670 -0.566211 0.497774 25 6 0 -2.651655 3.756996 -0.358244 26 6 0 5.123777 -0.594205 1.256813 27 6 0 4.009808 -0.135895 -0.835945 28 6 0 6.332519 -0.201150 0.706594 29 6 0 5.213772 0.258873 -1.397563 30 6 0 6.385035 0.229464 -0.627711 31 6 0 7.630007 0.635303 -1.199671 32 1 0 -1.532180 -2.011893 1.029118 33 1 0 -0.368558 1.026916 1.163419 34 1 0 -1.846970 0.412243 1.940027 35 1 0 -0.149327 -2.116090 -1.698023 36 1 0 -1.796410 -2.689602 -1.361292 37 1 0 -0.407162 -3.491254 -0.606816 38 1 0 -1.060915 1.227208 -1.329409 39 1 0 -2.812351 0.062957 -2.526414 40 1 0 -5.990990 -1.455109 0.952547 41 1 0 -5.211076 -0.316747 -3.119863 42 1 0 -3.525297 2.297380 2.292385 43 1 0 3.084630 -1.357226 3.205630 44 1 0 -2.664885 4.518215 -1.126260 45 1 0 5.105354 -0.931737 2.287796 46 1 0 3.098877 -0.115058 -1.423470 47 1 0 7.238927 -0.227695 1.301948 48 1 0 5.253806 0.591432 -2.429448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437281 0.000000 3 F 8.749942 4.678969 0.000000 4 O 4.617024 4.273531 6.296784 0.000000 5 N 5.082215 3.624913 6.201674 2.933677 0.000000 6 N 2.562475 5.333399 8.719365 3.128158 4.801193 7 N 5.938621 4.748932 6.550725 2.775181 1.351247 8 N 7.163054 4.986707 6.395918 4.786428 2.190048 9 N 9.353603 12.848917 15.794987 9.548451 11.073467 10 C 3.865675 2.899529 5.673729 1.405182 2.478682 11 C 2.834330 3.095546 6.367922 2.392393 3.840790 12 C 3.678661 2.966418 6.387162 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384344 2.817514 5.028014 15 C 1.750722 4.145912 7.837321 3.025207 4.304431 16 C 5.229351 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256536 9.976977 4.400741 5.651999 19 C 6.534992 2.334336 2.344971 4.868161 4.520838 20 C 7.403646 4.111374 2.355404 4.135651 4.664769 21 C 5.965209 3.828396 6.106281 4.205249 1.342482 22 C 1.712682 6.006521 10.151279 5.143883 5.872009 23 C 7.496053 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634917 11.136474 5.195810 6.602817 25 C 7.080382 5.384759 6.622722 4.018834 2.089812 26 C 4.705028 8.721818 12.439275 6.561685 7.726366 27 C 4.975405 8.065383 11.080713 4.916727 6.685115 28 C 6.079799 9.997404 13.544349 7.483945 8.743516 29 C 6.293330 9.428195 12.302575 6.086279 7.834861 30 C 6.767832 10.320461 13.487712 7.284348 8.796842 31 C 8.192769 11.710786 14.747762 8.509186 10.032877 32 H 2.768926 2.337456 6.070996 3.304351 4.108796 33 H 3.281915 3.894371 7.443696 2.594454 2.073030 34 H 3.417229 2.309837 6.349837 3.355151 2.059583 35 H 4.381177 4.954086 6.941205 2.530436 5.193519 36 H 4.784082 3.906925 5.449325 3.102895 5.175856 37 H 3.818355 4.601058 7.067698 3.847416 5.940174 38 H 5.212754 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857473 40 H 6.936277 2.570782 2.609316 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755392 5.459470 42 H 5.871471 3.456306 6.131599 4.880717 2.132127 43 H 2.447494 6.816443 11.110285 6.188819 6.697112 44 H 8.014275 6.386472 7.119742 4.612986 3.131045 45 H 4.436513 8.693159 12.674531 7.056892 7.969485 46 H 4.904954 7.449222 10.160060 3.991730 6.035604 47 H 6.779533 10.853129 14.536372 8.521733 9.646734 48 H 7.116722 9.907985 12.424433 6.242495 8.143350 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611990 10.676810 12.660561 0.000000 10 C 3.230504 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576108 2.428145 3.608965 10.422989 1.547222 13 C 4.672471 3.426077 4.412437 11.827505 1.535093 14 C 3.026173 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521876 4.314762 4.692221 12.926490 2.578010 17 C 5.501461 3.710445 4.733529 12.223986 2.548253 18 C 1.377274 5.983640 7.747562 6.865744 4.441289 19 C 6.852741 5.238436 5.244936 14.224477 3.868080 20 C 6.836806 4.739313 5.279498 13.578411 3.844315 21 C 6.047571 2.198887 1.323798 12.256848 3.604879 22 C 2.314830 6.472388 7.941184 7.775518 4.816918 23 C 7.397400 5.390798 5.497437 14.498379 4.333290 24 C 2.453697 6.695436 8.589962 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708211 4.126834 26 C 3.743716 7.869945 9.652254 4.833087 6.837294 27 C 2.829704 6.504086 8.578946 4.834629 5.611648 28 C 4.878239 8.727393 10.575666 3.510892 7.936250 29 C 4.214944 7.513424 9.602099 3.512208 6.903743 30 C 5.072153 8.572639 10.557437 2.592131 7.970549 31 C 6.467045 9.703332 11.692493 1.163215 9.288007 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953909 2.732270 4.161703 9.445771 2.160033 34 H 4.058637 3.303134 3.920167 11.106507 2.194103 35 H 2.796799 5.288854 7.173232 9.317562 2.830947 36 H 4.063809 5.509398 6.984554 11.065734 2.767573 37 H 3.259719 6.386860 7.986839 10.144119 3.502147 38 H 3.784304 1.920953 4.054827 9.713923 1.934193 39 H 5.275001 3.556064 4.966228 11.523846 2.708455 40 H 7.583890 6.074436 5.800376 15.062708 4.730981 41 H 7.579303 5.315199 5.866282 13.989911 4.713849 42 H 6.400673 3.228130 2.152204 12.865289 4.014450 43 H 3.358708 7.332361 8.683290 7.747245 5.836504 44 H 7.092508 2.103195 2.149898 11.865629 4.960894 45 H 4.107473 8.278670 9.903478 5.634071 7.128757 46 H 2.448434 5.767197 7.925128 5.654349 4.831198 47 H 5.844942 9.674004 11.445122 3.492674 8.914875 48 H 4.844083 7.654268 9.803476 3.495211 7.231039 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487378 0.000000 16 C 3.159623 3.104287 1.395762 3.823896 4.489789 17 C 3.571330 3.640445 1.397044 3.631523 4.920516 18 C 3.675442 4.447967 5.911971 4.279520 2.220753 19 C 4.439678 4.407254 2.451788 4.843033 5.827834 20 C 4.745802 4.806715 2.442544 4.686081 6.173132 21 C 4.908206 2.534498 3.629879 6.126946 5.435966 22 C 3.914558 4.584132 6.196349 4.756263 2.439079 23 C 5.073099 5.090641 2.798316 5.182660 6.530477 24 C 4.940820 5.567734 7.048564 5.332422 3.584191 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171469 6.703863 8.343158 6.608390 4.731172 27 C 5.220691 5.820168 7.063420 5.376943 4.121371 28 C 7.362928 7.831465 9.447002 7.683549 5.978546 29 C 6.583097 7.086898 8.333321 6.649090 5.506991 30 C 7.545432 8.004263 9.448407 7.706625 6.308485 31 C 8.919913 9.326037 10.747599 9.012793 7.719117 32 H 1.094335 2.818093 2.631795 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766662 1.089895 2.829639 4.236562 3.126335 35 H 2.166094 4.185091 3.545827 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718948 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760718 3.872408 2.130288 3.644008 4.947966 40 H 5.149924 5.091998 3.427693 5.618942 6.467341 41 H 5.629704 5.714105 3.427708 5.393022 7.031342 42 H 5.100562 2.874674 3.937485 6.406009 5.621945 43 H 4.948865 5.462840 7.198156 5.796425 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358789 6.879218 8.610638 6.916142 4.862340 46 H 4.567013 5.222692 6.218382 4.615562 3.712669 47 H 8.302759 8.732997 10.430691 8.659019 6.875660 48 H 7.045934 7.519689 8.582956 6.977688 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823784 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771542 4.309850 6.820058 4.534112 4.997555 22 C 6.660716 7.300260 1.373678 8.012939 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804680 1.470267 9.270601 9.173229 25 C 4.905292 4.346989 7.245189 5.578934 5.080780 26 C 9.131367 9.162630 2.511249 10.497066 10.527950 27 C 8.120314 7.586617 2.481812 9.422038 8.958015 28 C 10.327255 10.157323 3.780532 11.685498 11.535636 29 C 9.441328 8.755232 3.761824 10.726025 10.116293 30 C 10.472351 9.980835 4.273641 11.795672 11.354928 31 C 11.817828 11.198607 5.702537 13.126731 12.563006 32 H 2.737933 3.852549 4.308252 3.967820 4.819382 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893095 4.124677 4.785629 4.170445 5.119591 35 H 4.558647 3.845905 4.093757 5.577862 4.996506 36 H 3.360816 3.004089 5.346318 4.142314 3.846123 37 H 4.537179 4.632408 4.297343 5.498523 5.576797 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616881 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927858 3.401138 1.084138 42 H 3.702270 4.801581 7.094398 4.392810 5.368613 43 H 7.579192 8.339881 2.219944 8.920468 9.591681 44 H 5.792389 4.898227 7.949044 6.362534 5.538814 45 H 9.254318 9.553980 2.745192 10.622569 10.893552 46 H 7.358392 6.627590 2.668642 8.615042 7.987255 47 H 11.258216 11.187093 4.656342 12.625301 12.564218 48 H 9.781285 8.837845 4.629392 11.011241 10.165661 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073533 8.852811 0.000000 24 C 7.808012 2.539193 9.807578 0.000000 25 C 2.089958 7.664444 5.631887 7.932288 0.000000 26 C 8.857095 3.028822 11.109150 1.403415 9.055313 27 C 7.962227 3.776221 9.767653 1.402980 7.730322 28 C 9.890785 4.412160 12.213933 2.425587 9.875028 29 C 9.095153 4.958600 11.002264 2.426154 8.670755 30 C 10.003740 5.219998 12.171352 2.803583 9.704528 31 C 11.227668 6.625270 13.442004 4.232497 10.778012 32 H 4.949319 4.213001 4.839762 5.688345 6.038052 33 H 3.201251 3.825264 6.132860 4.645045 3.870572 34 H 2.647805 4.607904 5.110945 6.047229 4.137262 35 H 6.405302 4.866562 5.734292 4.896557 6.523020 36 H 6.152442 5.780685 4.321933 6.396361 6.579982 37 H 7.008544 4.632704 5.936065 5.357774 7.591881 38 H 3.678723 5.670391 5.129835 5.621461 3.142203 39 H 4.691799 7.284382 3.373665 7.428687 4.286339 40 H 5.045818 8.512336 2.162479 9.984710 6.327351 41 H 5.781855 9.438570 2.145062 9.846772 5.547301 42 H 1.081159 6.943686 5.168474 8.197942 3.149534 43 H 7.613170 1.080622 9.823965 2.948921 8.471211 44 H 3.135537 8.483206 6.223121 8.494814 1.081424 45 H 9.016676 2.732671 11.352783 2.165017 9.442295 46 H 7.353226 4.039887 8.862663 2.146716 7.013995 47 H 10.746667 5.072576 13.204205 3.408813 10.791553 48 H 9.416201 5.900274 11.155522 3.409577 8.763960 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809071 6.140966 8.076900 7.520175 8.393513 33 H 5.727346 4.951734 6.827977 6.189582 7.032432 34 H 7.076089 6.504485 8.294676 7.811345 8.625115 35 H 6.233202 4.686443 7.173807 5.873122 7.024605 36 H 7.689873 6.364713 8.749173 7.605095 8.717519 37 H 6.515926 5.551627 7.614009 6.803208 7.744555 38 H 6.946690 5.273878 7.800538 6.349332 7.545201 39 H 8.816280 7.031293 9.703131 8.107487 9.392802 40 H 11.152210 10.244754 12.389584 11.576159 12.589719 41 H 11.226819 9.501247 12.161814 10.581830 11.873457 42 H 9.178243 8.513817 10.292420 9.702708 10.536504 43 H 2.922021 4.322260 4.257990 5.323007 5.301392 44 H 9.616606 8.142269 10.324003 8.960403 10.027113 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349527 3.256749 0.000000 34 H 9.986018 2.608694 1.779507 0.000000 35 H 8.266593 3.059483 4.256101 4.744456 0.000000 36 H 9.996922 2.498633 4.714385 4.530199 1.776285 37 H 9.054063 2.475976 4.852740 4.878191 1.774341 38 H 8.712021 4.034416 2.594931 3.459951 3.484897 39 H 10.541854 4.311107 4.529482 4.582909 3.539234 40 H 13.947525 4.494091 6.149525 4.651346 6.448833 41 H 13.018716 5.798434 6.603175 6.119732 5.557029 42 H 11.806683 4.913063 3.585198 2.548466 6.840997 43 H 6.636061 5.145943 4.666826 5.390125 5.922850 44 H 11.003054 6.969289 4.764967 5.189423 7.118212 45 H 4.581694 6.841628 5.921508 7.089573 6.700830 46 H 4.598290 5.573138 4.474282 6.004379 3.824962 47 H 2.675034 8.954894 7.711489 9.130728 8.194642 48 H 2.675931 8.049136 6.686502 8.339391 6.087651 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985394 4.818030 0.000000 39 H 3.156933 4.701298 2.419882 0.000000 40 H 4.946952 6.144643 6.058695 4.950903 0.000000 41 H 4.514749 6.282555 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509527 5.359268 4.685721 43 H 6.815904 5.592981 6.665690 8.345515 9.351622 44 H 7.263753 8.337789 3.666704 4.672419 7.145979 45 H 8.002517 6.731846 7.467804 9.319662 11.188640 46 H 5.531363 4.935376 4.372002 6.015879 9.490357 47 H 9.736074 8.529764 8.827693 10.759601 13.291325 48 H 7.849311 7.213659 6.441273 8.084032 11.919382 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483949 7.607975 0.000000 44 H 5.816734 4.166479 9.292093 0.000000 45 H 11.664036 9.214953 2.259820 10.086346 0.000000 46 H 8.483735 7.969135 4.792885 7.401115 4.297256 47 H 13.212226 11.100697 4.707231 11.247459 2.453508 48 H 10.526881 10.113288 6.344816 8.934405 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889699562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1451 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3547 3003. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000002670 -0.000001999 2 9 0.000000340 -0.000001843 -0.000000484 3 9 -0.000000250 0.000001216 0.000000289 4 8 -0.000000104 0.000001131 0.000000411 5 7 -0.000000076 -0.000000830 0.000002809 6 7 0.000000121 -0.000000264 -0.000001105 7 7 0.000000130 0.000000536 0.000002725 8 7 0.000000305 -0.000001092 0.000004478 9 7 -0.000000525 0.000001873 -0.000000461 10 6 0.000000082 -0.000000060 0.000000236 11 6 0.000000063 -0.000000227 -0.000001326 12 6 0.000000238 -0.000001183 0.000001058 13 6 -0.000000090 0.000000457 -0.000000125 14 6 -0.000000070 0.000000782 -0.000002410 15 6 0.000000397 -0.000000823 -0.000001220 16 6 0.000000034 -0.000000755 0.000000423 17 6 -0.000000366 0.000001700 0.000000390 18 6 -0.000000127 -0.000001030 -0.000001611 19 6 0.000000083 -0.000000341 -0.000000029 20 6 -0.000000517 0.000001921 0.000000585 21 6 -0.000000078 -0.000001206 0.000003363 22 6 0.000000640 -0.000002313 -0.000001523 23 6 -0.000000068 0.000001038 -0.000000005 24 6 0.000000266 -0.000000434 -0.000001069 25 6 -0.000000445 0.000000239 0.000004678 26 6 0.000000366 -0.000001094 -0.000001494 27 6 -0.000000233 0.000000949 -0.000000957 28 6 -0.000000077 -0.000000621 -0.000001113 29 6 -0.000000221 0.000001495 -0.000000568 30 6 -0.000000188 0.000000820 -0.000000927 31 6 0.000000098 0.000001449 -0.000000815 32 1 0.000000257 -0.000001099 -0.000001615 33 1 0.000000233 -0.000001180 0.000001196 34 1 0.000000276 -0.000002067 0.000000905 35 1 -0.000000269 0.000001713 -0.000001981 36 1 -0.000000189 0.000001320 -0.000002290 37 1 -0.000000046 0.000000603 -0.000003355 38 1 -0.000000321 0.000001426 0.000001538 39 1 -0.000000420 0.000002450 0.000000715 40 1 0.000000208 -0.000001164 -0.000000250 41 1 -0.000000559 0.000002984 0.000000757 42 1 0.000000360 -0.000002397 0.000003060 43 1 0.000000678 -0.000003161 -0.000001841 44 1 -0.000000296 0.000000979 0.000005154 45 1 0.000000441 -0.000002168 -0.000001783 46 1 -0.000000252 0.000001475 -0.000000605 47 1 0.000000290 -0.000001103 -0.000001458 48 1 -0.000000473 0.000002573 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000074 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= -2.50D-11 DEPred=-9.47D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00098 0.00154 0.00320 0.00346 0.00519 Eigenvalues --- 0.00558 0.00952 0.01283 0.01492 0.01548 Eigenvalues --- 0.01806 0.01923 0.01987 0.02059 0.02066 Eigenvalues --- 0.02126 0.02135 0.02159 0.02162 0.02180 Eigenvalues --- 0.02189 0.02192 0.02202 0.02231 0.02239 Eigenvalues --- 0.02243 0.02261 0.02268 0.02298 0.02475 Eigenvalues --- 0.02506 0.02754 0.02886 0.03863 0.04411 Eigenvalues --- 0.04813 0.04971 0.05397 0.05598 0.05687 Eigenvalues --- 0.05719 0.05934 0.06077 0.06543 0.06961 Eigenvalues --- 0.07405 0.08115 0.08211 0.09329 0.12275 Eigenvalues --- 0.14362 0.14840 0.15635 0.15968 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16032 0.16095 0.16123 0.16891 0.17344 Eigenvalues --- 0.17859 0.18787 0.20153 0.21903 0.22212 Eigenvalues --- 0.22716 0.22874 0.23354 0.23889 0.24161 Eigenvalues --- 0.24267 0.24641 0.24828 0.24942 0.25024 Eigenvalues --- 0.25194 0.25755 0.25821 0.26232 0.26899 Eigenvalues --- 0.27704 0.28389 0.29266 0.29545 0.30817 Eigenvalues --- 0.32310 0.32849 0.33981 0.34441 0.34478 Eigenvalues --- 0.34523 0.34558 0.34848 0.35001 0.35298 Eigenvalues --- 0.35398 0.35430 0.35440 0.35480 0.35532 Eigenvalues --- 0.35577 0.35649 0.35734 0.35999 0.36171 Eigenvalues --- 0.36474 0.41092 0.41908 0.42335 0.42507 Eigenvalues --- 0.42928 0.43727 0.45003 0.45631 0.46404 Eigenvalues --- 0.46627 0.46813 0.47319 0.47532 0.47578 Eigenvalues --- 0.47735 0.48886 0.49555 0.50028 0.52118 Eigenvalues --- 0.53017 0.54051 0.55760 0.56562 0.61198 Eigenvalues --- 0.63915 0.66200 1.26153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.44261337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28646 0.71354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 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0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.366521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571737 2 9 0 -3.568843 -1.114872 1.743980 3 9 0 -7.012117 -1.112371 -1.424080 4 8 0 -0.871095 0.270614 -1.266942 5 7 0 -2.118246 2.042416 0.710884 6 7 0 1.546818 -1.022799 0.238436 7 7 0 -1.809860 2.736460 -0.406734 8 7 0 -3.471559 3.764275 0.718458 9 7 0 8.643706 0.965865 -1.664662 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568575 0.262966 12 6 0 -1.428082 0.804228 1.013342 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805900 -2.525823 -0.929197 15 6 0 0.475538 -1.388871 0.874220 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518007 -0.261954 -1.770236 18 6 0 2.648907 -0.973435 1.062964 19 6 0 -5.305006 -1.120569 0.183587 20 6 0 -4.850696 -0.475120 -2.109716 21 6 0 -3.110345 2.667026 1.364995 22 6 0 2.401548 -1.319449 2.369134 23 6 0 -5.723648 -0.901296 -1.120647 24 6 0 3.943671 -0.566211 0.497773 25 6 0 -2.651658 3.756996 -0.358227 26 6 0 5.123767 -0.594154 1.256829 27 6 0 4.009819 -0.135946 -0.835962 28 6 0 6.332511 -0.201101 0.706610 29 6 0 5.213784 0.258820 -1.397579 30 6 0 6.385038 0.229460 -0.627711 31 6 0 7.630010 0.635298 -1.199671 32 1 0 -1.532179 -2.011898 1.029107 33 1 0 -0.368557 1.026911 1.163421 34 1 0 -1.846968 0.412234 1.940028 35 1 0 -0.149325 -2.116082 -1.698033 36 1 0 -1.796409 -2.689593 -1.361307 37 1 0 -0.407164 -3.491252 -0.606834 38 1 0 -1.060917 1.227213 -1.329406 39 1 0 -2.812355 0.062969 -2.526413 40 1 0 -5.990989 -1.455111 0.952547 41 1 0 -5.211082 -0.316729 -3.119859 42 1 0 -3.525295 2.297369 2.292396 43 1 0 3.084628 -1.357242 3.205624 44 1 0 -2.664889 4.518219 -1.126240 45 1 0 5.105337 -0.931641 2.287827 46 1 0 3.098896 -0.115147 -1.423499 47 1 0 7.238910 -0.227606 1.301978 48 1 0 5.253826 0.591339 -2.429477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082214 3.624912 6.201671 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801193 7 N 5.938621 4.748932 6.550723 2.775182 1.351247 8 N 7.163052 4.986706 6.395912 4.786428 2.190048 9 N 9.353604 12.848916 15.794991 9.548454 11.073472 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828395 6.106276 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634915 11.136476 5.195812 6.602817 25 C 7.080381 5.384757 6.622717 4.018835 2.089812 26 C 4.705028 8.721808 12.439273 6.561678 7.726339 27 C 4.975406 8.065390 11.080720 4.916742 6.685146 28 C 6.079799 9.997396 13.544347 7.483940 8.743494 29 C 6.293331 9.428201 12.302583 6.086292 7.834890 30 C 6.767833 10.320460 13.487716 7.284351 8.796845 31 C 8.192770 11.710785 14.747766 8.509190 10.032881 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281915 3.894370 7.443694 2.594454 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059582 35 H 4.381176 4.954088 6.941211 2.530437 5.193520 36 H 4.784082 3.906927 5.449328 3.102891 5.175854 37 H 3.818356 4.601057 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609316 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871469 3.456306 6.131594 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188821 6.697112 44 H 8.014275 6.386471 7.119736 4.612987 3.131045 45 H 4.436514 8.693144 12.674526 7.056879 7.969437 46 H 4.904955 7.449236 10.160071 3.991760 6.035664 47 H 6.779534 10.853117 14.536368 8.521723 9.646698 48 H 7.116723 9.907996 12.424444 6.242516 8.143399 6 7 8 9 10 6 N 0.000000 7 N 5.080902 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611989 10.676817 12.660569 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422991 1.547222 13 C 4.672472 3.426077 4.412436 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100883 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521876 4.314761 4.692218 12.926492 2.578010 17 C 5.501464 3.710443 4.733526 12.223991 2.548253 18 C 1.377274 5.983639 7.747560 6.865744 4.441289 19 C 6.852741 5.238434 5.244932 14.224479 3.868080 20 C 6.836809 4.739311 5.279493 13.578416 3.844316 21 C 6.047571 2.198887 1.323797 12.256854 3.604879 22 C 2.314830 6.472387 7.941182 7.775519 4.816918 23 C 7.397402 5.390795 5.497432 14.498383 4.333290 24 C 2.453697 6.695437 8.589962 5.395712 5.549992 25 C 6.389809 1.323809 1.353345 11.708220 4.126834 26 C 3.743718 7.869919 9.652222 4.833087 6.837286 27 C 2.829702 6.504123 8.578984 4.834629 5.611659 28 C 4.878240 8.727371 10.575639 3.510892 7.936243 29 C 4.214942 7.513458 9.602136 3.512208 6.903754 30 C 5.072153 8.572644 10.557442 2.592130 7.970551 31 C 6.467045 9.703339 11.692500 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953907 2.732270 4.161704 9.445774 2.160033 34 H 4.058635 3.303134 3.920167 11.106508 2.194103 35 H 2.796799 5.288856 7.173233 9.317559 2.830947 36 H 4.063810 5.509395 6.984551 11.065731 2.767571 37 H 3.259722 6.386861 7.986838 10.144119 3.502147 38 H 3.784305 1.920954 4.054827 9.713928 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583890 6.074434 5.800372 15.062709 4.730981 41 H 7.579307 5.315197 5.866277 13.989917 4.713850 42 H 6.400672 3.228130 2.152204 12.865294 4.014451 43 H 3.358708 7.332363 8.683290 7.747248 5.836504 44 H 7.092510 2.103195 2.149898 11.865640 4.960894 45 H 4.107477 8.278622 9.903418 5.634070 7.128743 46 H 2.448430 5.767266 7.925198 5.654349 4.831221 47 H 5.844944 9.673967 11.445076 3.492674 8.914864 48 H 4.844080 7.654325 9.803538 3.495211 7.231056 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182663 6.530477 24 C 4.940820 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171472 6.703842 8.343152 6.608405 4.731174 27 C 5.220688 5.820191 7.063430 5.376928 4.121370 28 C 7.362930 7.831448 9.446998 7.683560 5.978547 29 C 6.583095 7.086918 8.333330 6.649076 5.506990 30 C 7.545432 8.004265 9.448409 7.706625 6.308485 31 C 8.919913 9.326039 10.747602 9.012792 7.719117 32 H 1.094335 2.818094 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091996 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879180 8.610628 6.916168 4.862344 46 H 4.567008 5.222736 6.218400 4.615531 3.712667 47 H 8.302762 8.732970 10.430683 8.659037 6.875662 48 H 7.045931 7.519722 8.582971 6.977665 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309847 6.820056 4.534109 4.997551 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270602 9.173232 25 C 4.905290 4.346987 7.245188 5.578931 5.080776 26 C 9.131360 9.162628 2.511249 10.497061 10.527949 27 C 8.120321 7.586627 2.481812 9.422045 8.958025 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441336 8.755242 3.761825 10.726032 10.116302 30 C 10.472353 9.980839 4.273642 11.795674 11.354932 31 C 11.817830 11.198612 5.702537 13.126733 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471771 5.749704 34 H 2.893094 4.124676 4.785625 4.170443 5.119590 35 H 4.558650 3.845910 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932452 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801580 7.094395 4.392807 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792387 4.898224 7.949044 6.362531 5.538810 45 H 9.254307 9.553974 2.745193 10.622560 10.893548 46 H 7.358407 6.627608 2.668642 8.615055 7.987270 47 H 11.258206 11.187089 4.656342 12.625293 12.564215 48 H 9.781297 8.837860 4.629392 11.011252 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808011 2.539194 9.807580 0.000000 25 C 2.089958 7.664443 5.631882 7.932289 0.000000 26 C 8.857065 3.028821 11.109147 1.403415 9.055283 27 C 7.962260 3.776223 9.767660 1.402980 7.730362 28 C 9.890760 4.412160 12.213931 2.425587 9.875004 29 C 9.095185 4.958602 11.002272 2.426154 8.670794 30 C 10.003744 5.219999 12.171355 2.803583 9.704535 31 C 11.227674 6.625272 13.442008 4.232498 10.778021 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645044 3.870572 34 H 2.647805 4.607900 5.110943 6.047227 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152440 5.780687 4.321936 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357778 7.591881 38 H 3.678724 5.670392 5.129834 5.621463 3.142204 39 H 4.691797 7.284383 3.373665 7.428691 4.286337 40 H 5.045814 8.512332 2.162479 9.984710 6.327348 41 H 5.781851 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943683 5.168470 8.197940 3.149533 43 H 7.613169 1.080622 9.823963 2.948922 8.471213 44 H 3.135537 8.483206 6.223117 8.494816 1.081424 45 H 9.016621 2.732669 11.352777 2.165018 9.442240 46 H 7.353288 4.039889 8.862676 2.146716 7.014069 47 H 10.746625 5.072575 13.204200 3.408813 10.791509 48 H 9.416254 5.900277 11.155533 3.409577 8.764025 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520173 8.393513 33 H 5.727321 4.951761 6.827957 6.189605 7.032433 34 H 7.076068 6.504504 8.294659 7.811362 8.625115 35 H 6.233216 4.686425 7.173817 5.873106 7.024604 36 H 7.689886 6.364699 8.749184 7.605082 8.717518 37 H 6.515952 5.551605 7.614030 6.803189 7.744556 38 H 6.946676 5.273902 7.800526 6.349354 7.545205 39 H 8.816278 7.031304 9.703130 8.107498 9.392807 40 H 11.152204 10.244760 12.389579 11.576165 12.589719 41 H 11.226819 9.501256 12.161816 10.581840 11.873463 42 H 9.178213 8.513847 10.292396 9.702737 10.536507 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616576 8.142311 10.323978 8.960446 10.027121 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349529 3.256750 0.000000 34 H 9.986019 2.608694 1.779508 0.000000 35 H 8.266590 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054063 2.475975 4.852741 4.878191 1.774342 38 H 8.712027 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539238 40 H 13.947526 4.494091 6.149524 4.651345 6.448837 41 H 13.018722 5.798435 6.603174 6.119731 5.557036 42 H 11.806687 4.913064 3.585199 2.548466 6.840998 43 H 6.636063 5.145942 4.666826 5.390123 5.922850 44 H 11.003064 6.969288 4.764968 5.189422 7.118214 45 H 4.581693 6.841634 5.921463 7.089535 6.700855 46 H 4.598290 5.573132 4.474335 6.004416 3.824925 47 H 2.675034 8.954897 7.711457 9.130700 8.194659 48 H 2.675932 8.049131 6.686540 8.339420 6.087625 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419881 0.000000 40 H 4.946955 6.144643 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359267 4.685718 43 H 6.815905 5.592983 6.665692 8.345517 9.351619 44 H 7.263750 8.337789 3.666704 4.672417 7.145976 45 H 8.002542 6.731890 7.467778 9.319656 11.188630 46 H 5.531334 4.935330 4.372050 6.015898 9.490369 47 H 9.736091 8.529795 8.827673 10.759598 13.291317 48 H 7.849288 7.213625 6.441309 8.084048 11.919392 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483950 7.607973 0.000000 44 H 5.816729 4.166479 9.292095 0.000000 45 H 11.664034 9.214898 2.259812 10.086289 0.000000 46 H 8.483749 7.969192 4.792889 7.401192 4.297257 47 H 13.212225 11.100655 4.707229 11.247415 2.453507 48 H 10.526894 10.113337 6.344821 8.934476 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888959693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1314 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000002567 -0.000001837 2 9 0.000000373 -0.000001879 -0.000000346 3 9 -0.000000223 0.000001220 0.000000268 4 8 -0.000000282 0.000001265 0.000000539 5 7 0.000000113 -0.000000810 0.000002508 6 7 0.000000221 -0.000000181 -0.000001311 7 7 -0.000000187 0.000000239 0.000003320 8 7 -0.000000051 -0.000000729 0.000004498 9 7 -0.000000284 0.000001916 -0.000000555 10 6 -0.000000044 0.000000079 0.000000166 11 6 0.000000044 -0.000000271 -0.000001353 12 6 0.000000122 -0.000001002 0.000001176 13 6 -0.000000081 0.000000340 0.000000208 14 6 -0.000000094 0.000000880 -0.000002301 15 6 0.000000028 -0.000000988 -0.000001262 16 6 0.000000052 -0.000000596 -0.000000233 17 6 -0.000000251 0.000001664 0.000000563 18 6 0.000000289 -0.000001007 -0.000001290 19 6 0.000000156 -0.000000347 -0.000000012 20 6 -0.000000399 0.000001972 0.000000491 21 6 0.000000316 -0.000001587 0.000003325 22 6 0.000000477 -0.000002349 -0.000001742 23 6 -0.000000216 0.000000939 0.000000259 24 6 0.000000083 -0.000000400 -0.000001274 25 6 -0.000000166 0.000000295 0.000004357 26 6 0.000000167 -0.000001171 -0.000001469 27 6 -0.000000124 0.000000921 -0.000000711 28 6 0.000000187 -0.000000581 -0.000001209 29 6 -0.000000380 0.000001531 -0.000000657 30 6 -0.000000167 0.000000784 -0.000000863 31 6 -0.000000200 0.000001414 -0.000000694 32 1 0.000000264 -0.000001092 -0.000001668 33 1 0.000000167 -0.000001211 0.000001194 34 1 0.000000372 -0.000002030 0.000000838 35 1 -0.000000249 0.000001692 -0.000002029 36 1 -0.000000170 0.000001302 -0.000002298 37 1 -0.000000008 0.000000570 -0.000003357 38 1 -0.000000248 0.000001273 0.000001500 39 1 -0.000000476 0.000002450 0.000000664 40 1 0.000000204 -0.000001147 -0.000000295 41 1 -0.000000570 0.000002985 0.000000718 42 1 0.000000349 -0.000002441 0.000003074 43 1 0.000000609 -0.000003172 -0.000001874 44 1 -0.000000332 0.000001051 0.000005132 45 1 0.000000462 -0.000002199 -0.000001794 46 1 -0.000000238 0.000001519 -0.000000593 47 1 0.000000263 -0.000001142 -0.000001488 48 1 -0.000000445 0.000002596 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005132 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000030 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 20 119 DE= 6.14D-11 DEPred=-2.37D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.13723510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70864 0.29136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 -0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 -0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 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1.98156 -0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 -0.00000 0.00000 2.10875 A38 2.19251 0.00000 -0.00000 0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 0.00000 2.05537 A44 2.09332 -0.00000 -0.00000 0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 -0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 -0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 -0.00000 0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 -0.00000 0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 -0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 -0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10118 0.00000 -0.00000 0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11010 0.00000 -0.00000 0.00000 0.00000 2.11010 A73 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0.00554 D25 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D26 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00812 0.00000 0.00000 -0.00000 0.00000 -0.00812 D29 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91718 0.00000 -0.00000 0.00000 0.00000 -0.91718 D31 1.25162 -0.00000 -0.00000 0.00000 0.00000 1.25163 D32 -2.98317 0.00000 -0.00000 0.00000 0.00000 -2.98316 D33 -2.98740 0.00000 -0.00000 0.00000 0.00000 -2.98740 D34 -0.81859 -0.00000 -0.00000 0.00000 0.00000 -0.81859 D35 1.22980 0.00000 -0.00000 0.00000 0.00000 1.22980 D36 1.17901 0.00000 -0.00000 0.00000 0.00000 1.17901 D37 -2.93536 -0.00000 -0.00000 0.00000 0.00000 -2.93536 D38 -0.88697 -0.00000 -0.00000 0.00000 0.00000 -0.88697 D39 1.15990 -0.00000 -0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 -0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 -0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 -0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 -0.00000 0.00000 -3.13623 D87 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D88 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D89 -3.05427 0.00000 0.00001 -0.00000 0.00001 -3.05426 D90 0.08790 0.00000 0.00001 -0.00000 0.00001 0.08791 D91 0.09128 0.00000 0.00001 -0.00000 0.00001 0.09130 D92 -3.04973 0.00000 0.00001 -0.00000 0.00001 -3.04972 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.715909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718970 2.571737 2 9 0 -3.568842 -1.114868 1.743983 3 9 0 -7.012120 -1.112370 -1.424073 4 8 0 -0.871095 0.270608 -1.266945 5 7 0 -2.118242 2.042417 0.710878 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809855 2.736457 -0.406743 8 7 0 -3.471551 3.764278 0.718449 9 7 0 8.643702 0.965879 -1.664657 10 6 0 -1.558202 -0.216471 -0.142144 11 6 0 -0.888704 -1.568578 0.262967 12 6 0 -1.428080 0.804228 1.013338 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805902 -2.525828 -0.929194 15 6 0 0.475537 -1.388874 0.874221 16 6 0 -3.968698 -0.894938 0.470490 17 6 0 -3.518009 -0.261958 -1.770235 18 6 0 2.648906 -0.973438 1.062965 19 6 0 -5.305007 -1.120566 0.183591 20 6 0 -4.850698 -0.475123 -2.109713 21 6 0 -3.110338 2.667031 1.364988 22 6 0 2.401548 -1.319454 2.369134 23 6 0 -5.723650 -0.901296 -1.120643 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651651 3.756996 -0.358237 26 6 0 5.123769 -0.594169 1.256825 27 6 0 4.009814 -0.135928 -0.835955 28 6 0 6.332511 -0.201113 0.706607 29 6 0 5.213778 0.258842 -1.397572 30 6 0 6.385035 0.229467 -0.627708 31 6 0 7.630007 0.635309 -1.199666 32 1 0 -1.532181 -2.011898 1.029109 33 1 0 -0.368553 1.026910 1.163415 34 1 0 -1.846965 0.412237 1.940025 35 1 0 -0.149326 -2.116089 -1.698031 36 1 0 -1.796412 -2.689597 -1.361304 37 1 0 -0.407168 -3.491257 -0.606829 38 1 0 -1.060915 1.227208 -1.329411 39 1 0 -2.812357 0.062963 -2.526413 40 1 0 -5.990989 -1.455106 0.952553 41 1 0 -5.211085 -0.316735 -3.119857 42 1 0 -3.525288 2.297377 2.292391 43 1 0 3.084629 -1.357248 3.205624 44 1 0 -2.664881 4.518216 -1.126252 45 1 0 5.105341 -0.931671 2.287818 46 1 0 3.098889 -0.115117 -1.423489 47 1 0 7.238913 -0.227629 1.301972 48 1 0 5.253817 0.591375 -2.429465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082219 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333395 8.719367 3.128159 4.801188 7 N 5.938625 4.748932 6.550724 2.775181 1.351247 8 N 7.163057 4.986708 6.395915 4.786428 2.190048 9 N 9.353604 12.848912 15.794991 9.548452 11.073460 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095183 6.384349 2.817513 5.028015 15 C 1.750722 4.145909 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651994 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965212 3.828397 6.106278 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143886 5.872009 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634912 11.136476 5.195811 6.602811 25 C 7.080386 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439274 6.561680 7.726342 27 C 4.975406 8.065384 11.080719 4.916736 6.685128 28 C 6.079799 9.997394 13.544348 7.483941 8.743493 29 C 6.293331 9.428195 12.302581 6.086287 7.834872 30 C 6.767833 10.320456 13.487716 7.284349 8.796835 31 C 8.192770 11.710782 14.747766 8.509187 10.032870 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281920 3.894370 7.443695 2.594455 2.073030 34 H 3.417230 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941213 2.530436 5.193519 36 H 4.784080 3.906929 5.449330 3.102890 5.175855 37 H 3.818352 4.601057 7.067700 3.847415 5.940174 38 H 5.212758 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871474 3.456308 6.131597 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188824 6.697114 44 H 8.014280 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693145 12.674527 7.056884 7.969447 46 H 4.904954 7.449229 10.160069 3.991749 6.035638 47 H 6.779534 10.853116 14.536369 8.521726 9.646701 48 H 7.116723 9.907989 12.424442 6.242507 8.143373 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952017 2.254707 0.000000 9 N 7.611990 10.676804 12.660552 0.000000 10 C 3.230503 2.975420 4.499766 10.382429 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576103 2.428145 3.608965 10.422982 1.547222 13 C 4.672471 3.426077 4.412437 11.827506 1.535093 14 C 3.026176 5.382612 7.027507 10.100887 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926489 2.578010 17 C 5.501463 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983637 7.747557 6.865744 4.441288 19 C 6.852740 5.238435 5.244935 14.224477 3.868080 20 C 6.836809 4.739312 5.279496 13.578416 3.844316 21 C 6.047566 2.198887 1.323798 12.256839 3.604879 22 C 2.314830 6.472389 7.941183 7.775519 4.816919 23 C 7.397401 5.390796 5.497435 14.498382 4.333290 24 C 2.453697 6.695432 8.589955 5.395712 5.549991 25 C 6.389804 1.323809 1.353345 11.708204 4.126834 26 C 3.743718 7.869922 9.652224 4.833087 6.837287 27 C 2.829703 6.504104 8.578963 4.834629 5.611654 28 C 4.878240 8.727371 10.575637 3.510892 7.936244 29 C 4.214943 7.513438 9.602113 3.512209 6.903748 30 C 5.072153 8.572634 10.557429 2.592131 7.970548 31 C 6.467045 9.703327 11.692485 1.163215 9.288006 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953902 2.732270 4.161703 9.445764 2.160033 34 H 4.058631 3.303134 3.920167 11.106500 2.194103 35 H 2.796800 5.288855 7.173233 9.317563 2.830948 36 H 4.063811 5.509395 6.984553 11.065735 2.767571 37 H 3.259725 6.386860 7.986839 10.144126 3.502147 38 H 3.784303 1.920953 4.054827 9.713921 1.934193 39 H 5.275005 3.556063 4.966227 11.523851 2.708455 40 H 7.583889 6.074435 5.800375 15.062706 4.730981 41 H 7.579307 5.315198 5.866280 13.989918 4.713850 42 H 6.400668 3.228130 2.152204 12.865280 4.014452 43 H 3.358708 7.332365 8.683292 7.747247 5.836505 44 H 7.092506 2.103195 2.149898 11.865623 4.960894 45 H 4.107476 8.278633 9.903431 5.634071 7.128746 46 H 2.448431 5.767236 7.925168 5.654349 4.831212 47 H 5.844943 9.673971 11.445080 3.492674 8.914865 48 H 4.844081 7.654297 9.803506 3.495211 7.231048 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534499 3.629880 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567728 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146399 26 C 6.171471 6.703843 8.343153 6.608402 4.731173 27 C 5.220689 5.820177 7.063426 5.376935 4.121370 28 C 7.362929 7.831447 9.446998 7.683559 5.978547 29 C 6.583096 7.086904 8.333326 6.649084 5.506990 30 C 7.545432 8.004257 9.448407 7.706628 6.308485 31 C 8.919913 9.326031 10.747600 9.012796 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749742 39 H 3.760719 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618945 6.467339 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358793 6.879188 8.610630 6.916162 4.862343 46 H 4.567010 5.222716 6.218394 4.615543 3.712668 47 H 8.302761 8.732972 10.430684 8.659034 6.875662 48 H 7.045932 7.519704 8.582965 6.977676 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309849 6.820053 4.534111 4.997553 22 C 6.660713 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919240 7.804683 1.470268 9.270600 9.173232 25 C 4.905292 4.346988 7.245186 5.578932 5.080778 26 C 9.131360 9.162629 2.511249 10.497061 10.527950 27 C 8.120317 7.586625 2.481812 9.422042 8.958023 28 C 10.327249 10.157322 3.780532 11.685494 11.535637 29 C 9.441332 8.755239 3.761825 10.726028 10.116301 30 C 10.472350 9.980839 4.273642 11.795672 11.354932 31 C 11.817827 11.198611 5.702537 13.126731 12.563011 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621677 5.471771 5.749704 34 H 2.893094 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845912 4.093758 5.577868 4.996514 36 H 3.360819 3.004089 5.346319 4.142318 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576799 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801581 7.094391 4.392809 5.368612 43 H 7.579189 8.339883 2.219944 8.920464 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538811 45 H 9.254308 9.553977 2.745193 10.622560 10.893550 46 H 7.358401 6.627603 2.668642 8.615050 7.987267 47 H 11.258207 11.187091 4.656342 12.625294 12.564217 48 H 9.781292 8.837856 4.629392 11.011248 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808004 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631884 7.932283 0.000000 26 C 8.857067 3.028821 11.109148 1.403415 9.055286 27 C 7.962241 3.776222 9.767658 1.402980 7.730341 28 C 9.890759 4.412160 12.213931 2.425587 9.875003 29 C 9.095165 4.958602 11.002270 2.426154 8.670771 30 C 10.003732 5.219999 12.171354 2.803583 9.704522 31 C 11.227660 6.625271 13.442007 4.232498 10.778006 32 H 4.949320 4.213000 4.839760 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645038 3.870572 34 H 2.647805 4.607901 5.110943 6.047222 4.137262 35 H 6.405304 4.866561 5.734299 4.896559 6.523021 36 H 6.152442 5.780686 4.321937 6.396364 6.579980 37 H 7.008544 4.632706 5.936066 5.357781 7.591881 38 H 3.678724 5.670395 5.129835 5.621461 3.142204 39 H 4.691798 7.284385 3.373665 7.428691 4.286338 40 H 5.045817 8.512331 2.162479 9.984708 6.327350 41 H 5.781853 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943683 5.168472 8.197933 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223119 8.494810 1.081424 45 H 9.016632 2.732670 11.352778 2.165018 9.442252 46 H 7.353261 4.039889 8.862673 2.146716 7.014037 47 H 10.746628 5.072575 13.204201 3.408813 10.791514 48 H 9.416226 5.900276 11.155531 3.409577 8.763993 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727322 4.951744 6.827956 6.189589 7.032424 34 H 7.076068 6.504492 8.294658 7.811350 8.625107 35 H 6.233213 4.686434 7.173816 5.873114 7.024607 36 H 7.689884 6.364705 8.749183 7.605089 8.717521 37 H 6.515948 5.551617 7.614028 6.803201 7.744562 38 H 6.946679 5.273891 7.800527 6.349343 7.545200 39 H 8.816280 7.031302 9.703132 8.107496 9.392807 40 H 11.152203 10.244757 12.389578 11.576162 12.589717 41 H 11.226821 9.501256 12.161817 10.581839 11.873463 42 H 9.178214 8.513829 10.292393 9.702718 10.536495 43 H 2.922020 4.322262 4.257989 5.323010 5.301394 44 H 9.616579 8.142289 10.323977 8.960422 10.027108 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349519 3.256750 0.000000 34 H 9.986011 2.608694 1.779508 0.000000 35 H 8.266594 3.059483 4.256099 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776284 37 H 9.054069 2.475975 4.852740 4.878191 1.774342 38 H 8.712021 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311106 4.529482 4.582908 3.539240 40 H 13.947524 4.494090 6.149525 4.651345 6.448839 41 H 13.018723 5.798433 6.603174 6.119731 5.557038 42 H 11.806673 4.913065 3.585198 2.548467 6.840999 43 H 6.636063 5.145942 4.666829 5.390124 5.922848 44 H 11.003049 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921473 7.089542 6.700848 46 H 4.598290 5.573134 4.474310 6.004398 3.824939 47 H 2.675034 8.954896 7.711460 9.130702 8.194655 48 H 2.675932 8.049133 6.686519 8.339403 6.087637 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946957 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685721 43 H 6.815904 5.592981 6.665695 8.345519 9.351617 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002536 6.731880 7.467786 9.319660 11.188631 46 H 5.531345 4.935350 4.372031 6.015893 9.490365 47 H 9.736088 8.529791 8.827677 10.759600 13.291317 48 H 7.849298 7.213642 6.441293 8.084045 11.919388 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292098 0.000000 45 H 11.664036 9.214908 2.259814 10.086302 0.000000 46 H 8.483747 7.969166 4.792888 7.401160 4.297256 47 H 13.212227 11.100658 4.707230 11.247420 2.453508 48 H 10.526893 10.113311 6.344819 8.934441 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889934769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2388 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000514 -0.000002593 -0.000001795 2 9 0.000000346 -0.000001881 -0.000000392 3 9 -0.000000242 0.000001219 0.000000263 4 8 -0.000000241 0.000001221 0.000000525 5 7 0.000000035 -0.000000756 0.000002547 6 7 0.000000017 -0.000000238 -0.000001225 7 7 -0.000000138 0.000000359 0.000003167 8 7 0.000000022 -0.000000865 0.000004561 9 7 -0.000000350 0.000001892 -0.000000528 10 6 -0.000000010 0.000000075 0.000000162 11 6 0.000000105 -0.000000318 -0.000001322 12 6 0.000000180 -0.000001090 0.000001166 13 6 -0.000000081 0.000000383 0.000000145 14 6 -0.000000099 0.000000896 -0.000002318 15 6 0.000000254 -0.000000865 -0.000001414 16 6 0.000000144 -0.000000608 -0.000000029 17 6 -0.000000317 0.000001668 0.000000479 18 6 0.000000172 -0.000001023 -0.000001419 19 6 0.000000057 -0.000000361 -0.000000047 20 6 -0.000000366 0.000001976 0.000000508 21 6 0.000000173 -0.000001508 0.000003382 22 6 0.000000478 -0.000002357 -0.000001639 23 6 -0.000000178 0.000000958 0.000000205 24 6 0.000000139 -0.000000417 -0.000001186 25 6 -0.000000135 0.000000243 0.000004351 26 6 0.000000311 -0.000001132 -0.000001456 27 6 -0.000000148 0.000000947 -0.000000839 28 6 0.000000126 -0.000000534 -0.000001357 29 6 -0.000000167 0.000001539 -0.000000581 30 6 -0.000000098 0.000000793 -0.000000860 31 6 -0.000000324 0.000001375 -0.000000640 32 1 0.000000248 -0.000001107 -0.000001658 33 1 0.000000186 -0.000001206 0.000001196 34 1 0.000000347 -0.000002029 0.000000842 35 1 -0.000000257 0.000001687 -0.000002015 36 1 -0.000000174 0.000001303 -0.000002293 37 1 -0.000000016 0.000000585 -0.000003361 38 1 -0.000000284 0.000001294 0.000001530 39 1 -0.000000472 0.000002451 0.000000679 40 1 0.000000214 -0.000001154 -0.000000266 41 1 -0.000000568 0.000002984 0.000000738 42 1 0.000000362 -0.000002426 0.000003051 43 1 0.000000643 -0.000003171 -0.000001839 44 1 -0.000000334 0.000001048 0.000005140 45 1 0.000000443 -0.000002185 -0.000001793 46 1 -0.000000274 0.000001495 -0.000000605 47 1 0.000000230 -0.000001132 -0.000001483 48 1 -0.000000474 0.000002566 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001398 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 0.000000016 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 120 DE= 7.73D-12 DEPred=-3.72D-12 R=-2.08D+00 Trust test=-2.08D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.02309992D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.219560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718953 2.571738 2 9 0 -3.568843 -1.114878 1.743977 3 9 0 -7.012114 -1.112375 -1.424087 4 8 0 -0.871094 0.270622 -1.266937 5 7 0 -2.118254 2.042417 0.710891 6 7 0 1.546820 -1.022798 0.238436 7 7 0 -1.809867 2.736464 -0.406724 8 7 0 -3.471574 3.764270 0.718466 9 7 0 8.643713 0.965844 -1.664669 10 6 0 -1.558202 -0.216464 -0.142140 11 6 0 -0.888701 -1.568571 0.262965 12 6 0 -1.428087 0.804230 1.013347 13 6 0 -3.036805 -0.461676 -0.473978 14 6 0 -0.805896 -2.525816 -0.929200 15 6 0 0.475539 -1.388866 0.874220 16 6 0 -3.968698 -0.894943 0.470484 17 6 0 -3.518006 -0.261949 -1.770236 18 6 0 2.648909 -0.973431 1.062964 19 6 0 -5.305005 -1.120575 0.183581 20 6 0 -4.850693 -0.475117 -2.109719 21 6 0 -3.110357 2.667021 1.365001 22 6 0 2.401549 -1.319439 2.369135 23 6 0 -5.723646 -0.901298 -1.120653 24 6 0 3.943674 -0.566211 0.497772 25 6 0 -2.651669 3.756997 -0.358217 26 6 0 5.123768 -0.594143 1.256831 27 6 0 4.009825 -0.135962 -0.835968 28 6 0 6.332512 -0.201095 0.706611 29 6 0 5.213791 0.258799 -1.397587 30 6 0 6.385043 0.229450 -0.627715 31 6 0 7.630017 0.635282 -1.199676 32 1 0 -1.532177 -2.011896 1.029106 33 1 0 -0.368562 1.026916 1.163428 34 1 0 -1.846973 0.412232 1.940031 35 1 0 -0.149322 -2.116073 -1.698035 36 1 0 -1.796406 -2.689587 -1.361310 37 1 0 -0.407159 -3.491245 -0.606839 38 1 0 -1.060918 1.227222 -1.329399 39 1 0 -2.812353 0.062978 -2.526411 40 1 0 -5.990988 -1.455121 0.952539 41 1 0 -5.211078 -0.316724 -3.119862 42 1 0 -3.525309 2.297360 2.292400 43 1 0 3.084629 -1.357230 3.205626 44 1 0 -2.664901 4.518222 -1.126228 45 1 0 5.105335 -0.931616 2.287834 46 1 0 3.098903 -0.115171 -1.423508 47 1 0 7.238911 -0.227591 1.301982 48 1 0 5.253835 0.591305 -2.429489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617020 4.273531 6.296785 0.000000 5 N 5.082209 3.624912 6.201670 2.933678 0.000000 6 N 2.562474 5.333400 8.719368 3.128162 4.801200 7 N 5.938615 4.748932 6.550722 2.775182 1.351247 8 N 7.163047 4.986704 6.395907 4.786428 2.190048 9 N 9.353605 12.848922 15.794993 9.548459 11.073492 10 C 3.865671 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678655 2.966418 6.387160 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419783 2.918584 14 C 3.914549 4.095179 6.384346 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479945 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256535 9.976978 4.400742 5.652003 19 C 6.534989 2.334336 2.344971 4.868162 4.520835 20 C 7.403645 4.111375 2.355404 4.135652 4.664766 21 C 5.965203 3.828393 6.106272 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143881 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001886 24 C 3.979873 7.634918 11.136477 5.195813 6.602827 25 C 7.080376 5.384756 6.622714 4.018834 2.089811 26 C 4.705028 8.721810 12.439274 6.561677 7.726344 27 C 4.975407 8.065396 11.080722 4.916748 6.685167 28 C 6.079800 9.997398 13.544348 7.483940 8.743502 29 C 6.293331 9.428207 12.302585 6.086299 7.834913 30 C 6.767833 10.320465 13.487717 7.284355 8.796862 31 C 8.192770 11.710791 14.747768 8.509194 10.032900 32 H 2.768925 2.337454 6.070998 3.304351 4.108796 33 H 3.281909 3.894370 7.443694 2.594454 2.073030 34 H 3.417222 2.309836 6.349835 3.355151 2.059582 35 H 4.381178 4.954085 6.941208 2.530437 5.193520 36 H 4.784084 3.906923 5.449326 3.102893 5.175854 37 H 3.818361 4.601054 7.067698 3.847416 5.940174 38 H 5.212750 4.606600 6.395265 0.977250 2.438296 39 H 6.468846 4.493978 4.498285 2.323333 3.857470 40 H 6.936274 2.570782 2.609316 5.841025 5.223909 41 H 8.359244 5.195278 2.598547 4.755394 5.459467 42 H 5.871466 3.456304 6.131589 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188818 6.697110 44 H 8.014269 6.386470 7.119733 4.612986 3.131045 45 H 4.436514 8.693144 12.674526 7.056875 7.969433 46 H 4.904955 7.449243 10.160074 3.991770 6.035692 47 H 6.779534 10.853119 14.536368 8.521722 9.646702 48 H 7.116724 9.908004 12.424447 6.242526 8.143428 6 7 8 9 10 6 N 0.000000 7 N 5.080909 0.000000 8 N 6.952030 2.254708 0.000000 9 N 7.611989 10.676837 12.660596 0.000000 10 C 3.230507 2.975420 4.499764 10.382438 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576114 2.428145 3.608965 10.423005 1.547222 13 C 4.672474 3.426077 4.412433 11.827512 1.535093 14 C 3.026171 5.382614 7.027504 10.100877 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521878 4.314761 4.692216 12.926496 2.578009 17 C 5.501465 3.710443 4.733522 12.223993 2.548253 18 C 1.377274 5.983643 7.747567 6.865744 4.441290 19 C 6.852743 5.238435 5.244929 14.224482 3.868080 20 C 6.836810 4.739311 5.279488 13.578418 3.844316 21 C 6.047579 2.198887 1.323797 12.256878 3.604878 22 C 2.314830 6.472385 7.941182 7.775520 4.816917 23 C 7.397402 5.390795 5.497428 14.498385 4.333290 24 C 2.453697 6.695447 8.589974 5.395712 5.549995 25 C 6.389816 1.323809 1.353345 11.708245 4.126834 26 C 3.743719 7.869921 9.652228 4.833087 6.837287 27 C 2.829702 6.504144 8.579009 4.834629 5.611667 28 C 4.878240 8.727377 10.575650 3.510892 7.936245 29 C 4.214942 7.513482 9.602165 3.512208 6.903761 30 C 5.072153 8.572661 10.557464 2.592130 7.970556 31 C 6.467045 9.703357 11.692525 1.163215 9.288015 32 H 3.329219 4.968465 6.100971 10.939474 2.143845 33 H 2.953917 2.732269 4.161704 9.445791 2.160034 34 H 4.058642 3.303134 3.920166 11.106523 2.194103 35 H 2.796796 5.288857 7.173232 9.317553 2.830947 36 H 4.063808 5.509396 6.984549 11.065725 2.767571 37 H 3.259717 6.386861 7.986837 10.144108 3.502147 38 H 3.784309 1.920954 4.054827 9.713937 1.934194 39 H 5.275005 3.556062 4.966222 11.523854 2.708455 40 H 7.583891 6.074434 5.800369 15.062712 4.730981 41 H 7.579308 5.315196 5.866272 13.989918 4.713850 42 H 6.400681 3.228130 2.152204 12.865318 4.014450 43 H 3.358708 7.332359 8.683289 7.747249 5.836503 44 H 7.092517 2.103195 2.149898 11.865667 4.960893 45 H 4.107478 8.278616 9.903415 5.634070 7.128741 46 H 2.448429 5.767296 7.925231 5.654349 4.831231 47 H 5.844944 9.673969 11.445083 3.492675 8.914864 48 H 4.844079 7.654357 9.803575 3.495211 7.231066 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823895 4.489789 17 C 3.571332 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447970 5.911973 4.279521 2.220753 19 C 4.439678 4.407252 2.451788 4.843032 5.827834 20 C 4.745804 4.806714 2.442544 4.686083 6.173134 21 C 4.908205 2.534498 3.629876 6.126944 5.435966 22 C 3.914558 4.584129 6.196349 4.756266 2.439079 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940821 5.567741 7.048567 5.332421 3.584192 25 C 5.644076 3.478099 4.237799 6.573176 6.146400 26 C 6.171472 6.703845 8.343153 6.608405 4.731174 27 C 5.220688 5.820207 7.063435 5.376920 4.121369 28 C 7.362930 7.831454 9.446999 7.683559 5.978547 29 C 6.583094 7.086935 8.333335 6.649068 5.506990 30 C 7.545432 8.004278 9.448413 7.706620 6.308485 31 C 8.919913 9.326053 10.747606 9.012787 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107862 33 H 2.796056 1.093026 3.466485 4.146354 2.575296 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699913 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091996 3.427693 5.618941 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937482 6.406008 5.621946 43 H 4.948865 5.462838 7.198156 5.796427 3.499115 44 H 6.491054 4.461079 5.036182 7.287879 6.982681 45 H 6.358796 6.879178 8.610627 6.916172 4.862345 46 H 4.567008 5.222758 6.218407 4.615519 3.712667 47 H 8.302762 8.732973 10.430683 8.659037 6.875662 48 H 7.045930 7.519744 8.582978 6.977654 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771538 4.309844 6.820063 4.534105 4.997547 22 C 6.660714 7.300260 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919244 7.804684 1.470268 9.270604 9.173232 25 C 4.905289 4.346984 7.245194 5.578929 5.080773 26 C 9.131362 9.162628 2.511249 10.497062 10.527949 27 C 8.120326 7.586630 2.481812 9.422049 8.958027 28 C 10.327251 10.157321 3.780532 11.685496 11.535636 29 C 9.441341 8.755245 3.761825 10.726036 10.116305 30 C 10.472356 9.980841 4.273642 11.795677 11.354934 31 C 11.817834 11.198614 5.702538 13.126737 12.563013 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621686 5.471771 5.749703 34 H 2.893093 4.124676 4.785631 4.170443 5.119589 35 H 4.558647 3.845909 4.093757 5.577863 4.996510 36 H 3.360814 3.004089 5.346318 4.142313 3.846123 37 H 4.537176 4.632409 4.297346 5.498521 5.576798 38 H 4.024717 2.906759 4.932453 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702265 4.801576 7.094402 4.392802 5.368605 43 H 7.579190 8.339881 2.219944 8.920466 9.591681 44 H 5.792385 4.898221 7.949049 6.362529 5.538806 45 H 9.254306 9.553973 2.745193 10.622560 10.893547 46 H 7.358413 6.627612 2.668642 8.615059 7.987273 47 H 11.258207 11.187088 4.656342 12.625294 12.564215 48 H 9.781303 8.837865 4.629392 11.011257 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073525 8.852810 0.000000 24 C 7.808023 2.539194 9.807581 0.000000 25 C 2.089958 7.664441 5.631879 7.932300 0.000000 26 C 8.857071 3.028821 11.109148 1.403415 9.055287 27 C 7.962284 3.776223 9.767663 1.402980 7.730386 28 C 9.890771 4.412160 12.213932 2.425587 9.875013 29 C 9.095211 4.958603 11.002275 2.426154 8.670822 30 C 10.003764 5.219999 12.171356 2.803583 9.704555 31 C 11.227696 6.625272 13.442010 4.232498 10.778044 32 H 4.949318 4.213000 4.839763 5.688344 6.038051 33 H 3.201252 3.825261 6.132858 4.645054 3.870572 34 H 2.647805 4.607901 5.110943 6.047235 4.137262 35 H 6.405302 4.866564 5.734294 4.896555 6.523021 36 H 6.152437 5.780688 4.321933 6.396360 6.579978 37 H 7.008542 4.632710 5.936064 5.357773 7.591881 38 H 3.678724 5.670389 5.129835 5.621467 3.142204 39 H 4.691794 7.284382 3.373665 7.428691 4.286334 40 H 5.045811 8.512333 2.162479 9.984712 6.327346 41 H 5.781847 9.438571 2.145062 9.846776 5.547293 42 H 1.081159 6.943685 5.168465 8.197953 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471210 44 H 3.135537 8.483204 6.223114 8.494827 1.081424 45 H 9.016619 2.732669 11.352777 2.165018 9.442235 46 H 7.353318 4.039890 8.862680 2.146716 7.014101 47 H 10.746631 5.072575 13.204200 3.408813 10.791514 48 H 9.416287 5.900277 11.155537 3.409577 8.764062 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140962 8.076901 7.520172 8.393513 33 H 5.727325 4.951782 6.827964 6.189626 7.032448 34 H 7.076072 6.504520 8.294666 7.811379 8.625127 35 H 6.233216 4.686417 7.173816 5.873097 7.024599 36 H 7.689887 6.364692 8.749183 7.605075 8.717513 37 H 6.515952 5.551592 7.614027 6.803176 7.744547 38 H 6.946675 5.273915 7.800528 6.349368 7.545213 39 H 8.816278 7.031307 9.703130 8.107501 9.392808 40 H 11.152205 10.244764 12.389581 11.576169 12.589723 41 H 11.226819 9.501258 12.161815 10.581841 11.873463 42 H 9.178220 8.513870 10.292407 9.702763 10.536527 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616580 8.142336 10.323987 8.960475 10.027141 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349545 3.256750 0.000000 34 H 9.986033 2.608693 1.779508 0.000000 35 H 8.266585 3.059483 4.256103 4.744457 0.000000 36 H 9.996915 2.498633 4.714385 4.530198 1.776284 37 H 9.054053 2.475975 4.852742 4.878191 1.774342 38 H 8.712036 4.034417 2.594931 3.459952 3.484899 39 H 10.541861 4.311109 4.529481 4.582908 3.539238 40 H 13.947529 4.494091 6.149524 4.651344 6.448834 41 H 13.018723 5.798436 6.603174 6.119730 5.557034 42 H 11.806709 4.913062 3.585199 2.548466 6.840997 43 H 6.636064 5.145942 4.666824 5.390123 5.922852 44 H 11.003088 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921460 7.089534 6.700859 46 H 4.598290 5.573131 4.474363 6.004436 3.824911 47 H 2.675034 8.954897 7.711461 9.130705 8.194660 48 H 2.675932 8.049130 6.686566 8.339440 6.087613 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946951 6.144640 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419372 7.185846 4.509529 5.359264 4.685714 43 H 6.815906 5.592986 6.665688 8.345516 9.351620 44 H 7.263749 8.337789 3.666704 4.672414 7.145974 45 H 8.002546 6.731896 7.467773 9.319655 11.188631 46 H 5.531324 4.935312 4.372069 6.015902 9.490373 47 H 9.736092 8.529796 8.827673 10.759597 13.291318 48 H 7.849278 7.213607 6.441327 8.084053 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242422 0.000000 43 H 10.483950 7.607975 0.000000 44 H 5.816725 4.166479 9.292092 0.000000 45 H 11.664033 9.214897 2.259811 10.086284 0.000000 46 H 8.483751 7.969220 4.792890 7.401226 4.297257 47 H 13.212224 11.100663 4.707229 11.247419 2.453507 48 H 10.526897 10.113369 6.344822 8.934515 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886885549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2279 1877. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2294 2160. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000002444 -0.000001746 2 9 0.000000342 -0.000001892 -0.000000384 3 9 -0.000000199 0.000001220 0.000000275 4 8 -0.000000324 0.000001248 0.000000571 5 7 0.000000266 -0.000000947 0.000002464 6 7 0.000000220 0.000000019 -0.000001346 7 7 -0.000000432 0.000000233 0.000003434 8 7 -0.000000135 -0.000000660 0.000004413 9 7 -0.000000188 0.000001948 -0.000000593 10 6 -0.000000035 0.000000135 0.000000103 11 6 0.000000058 -0.000000303 -0.000001352 12 6 0.000000099 -0.000000981 0.000001244 13 6 -0.000000060 0.000000332 0.000000245 14 6 -0.000000084 0.000000896 -0.000002294 15 6 0.000000059 -0.000001180 -0.000001300 16 6 0.000000052 -0.000000574 -0.000000188 17 6 -0.000000266 0.000001646 0.000000538 18 6 0.000000311 -0.000001058 -0.000001262 19 6 0.000000197 -0.000000355 0.000000025 20 6 -0.000000354 0.000001993 0.000000479 21 6 0.000000379 -0.000001613 0.000003340 22 6 0.000000457 -0.000002428 -0.000001809 23 6 -0.000000279 0.000000937 0.000000240 24 6 0.000000067 -0.000000389 -0.000001262 25 6 -0.000000041 0.000000424 0.000004282 26 6 0.000000155 -0.000001191 -0.000001430 27 6 -0.000000096 0.000000935 -0.000000727 28 6 0.000000243 -0.000000541 -0.000001306 29 6 -0.000000299 0.000001542 -0.000000649 30 6 -0.000000066 0.000000820 -0.000000911 31 6 -0.000000495 0.000001323 -0.000000563 32 1 0.000000248 -0.000001064 -0.000001674 33 1 0.000000189 -0.000001227 0.000001196 34 1 0.000000396 -0.000002052 0.000000829 35 1 -0.000000242 0.000001690 -0.000002043 36 1 -0.000000169 0.000001303 -0.000002295 37 1 -0.000000006 0.000000577 -0.000003349 38 1 -0.000000261 0.000001210 0.000001552 39 1 -0.000000476 0.000002449 0.000000650 40 1 0.000000188 -0.000001142 -0.000000300 41 1 -0.000000569 0.000002983 0.000000718 42 1 0.000000364 -0.000002465 0.000003075 43 1 0.000000587 -0.000003181 -0.000001883 44 1 -0.000000347 0.000001065 0.000005136 45 1 0.000000458 -0.000002197 -0.000001813 46 1 -0.000000250 0.000001518 -0.000000589 47 1 0.000000237 -0.000001148 -0.000001484 48 1 -0.000000463 0.000002588 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001402 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 0.000000049 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -5.28D-11 DEPred=-2.22D-12 R= 2.38D+01 Trust test= 2.38D+01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.50199503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 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0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.370914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.719010 2.571735 2 9 0 -3.568840 -1.114844 1.743997 3 9 0 -7.012131 -1.112359 -1.424045 4 8 0 -0.871098 0.270573 -1.266963 5 7 0 -2.118212 2.042417 0.710848 6 7 0 1.546807 -1.022806 0.238442 7 7 0 -1.809827 2.736440 -0.406784 8 7 0 -3.471495 3.764300 0.718411 9 7 0 8.643674 0.965960 -1.664628 10 6 0 -1.558200 -0.216486 -0.142152 11 6 0 -0.888712 -1.568594 0.262971 12 6 0 -1.428062 0.804224 1.013318 13 6 0 -3.036808 -0.461688 -0.473973 14 6 0 -0.805915 -2.525855 -0.929182 15 6 0 0.475530 -1.388894 0.874223 16 6 0 -3.968700 -0.894926 0.470503 17 6 0 -3.518015 -0.261980 -1.770232 18 6 0 2.648899 -0.973455 1.062966 19 6 0 -5.305012 -1.120548 0.183613 20 6 0 -4.850708 -0.475138 -2.109702 21 6 0 -3.110291 2.667055 1.364960 22 6 0 2.401546 -1.319492 2.369131 23 6 0 -5.723659 -0.901291 -1.120623 24 6 0 3.943658 -0.566211 0.497779 25 6 0 -2.651604 3.756993 -0.358282 26 6 0 5.123768 -0.594226 1.256811 27 6 0 4.009788 -0.135852 -0.835927 28 6 0 6.332507 -0.201149 0.706599 29 6 0 5.213748 0.258939 -1.397538 30 6 0 6.385015 0.229508 -0.627691 31 6 0 7.629982 0.635372 -1.199644 32 1 0 -1.532192 -2.011903 1.029117 33 1 0 -0.368532 1.026896 1.163388 34 1 0 -1.846947 0.412247 1.940012 35 1 0 -0.149335 -2.116128 -1.698021 36 1 0 -1.796425 -2.689622 -1.361291 37 1 0 -0.407187 -3.491283 -0.606807 38 1 0 -1.060909 1.227175 -1.329437 39 1 0 -2.812364 0.062926 -2.526418 40 1 0 -5.990994 -1.455072 0.952581 41 1 0 -5.211097 -0.316759 -3.119847 42 1 0 -3.525238 2.297417 2.292371 43 1 0 3.084629 -1.357291 3.205619 44 1 0 -2.664830 4.518205 -1.126306 45 1 0 5.105352 -0.931793 2.287784 46 1 0 3.098854 -0.114999 -1.423446 47 1 0 7.238917 -0.227710 1.301948 48 1 0 5.253776 0.591531 -2.429412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749938 4.678968 0.000000 4 O 4.617043 4.273532 6.296783 0.000000 5 N 5.082241 3.624917 6.201680 2.933677 0.000000 6 N 2.562475 5.333387 8.719364 3.128152 4.801158 7 N 5.938649 4.748934 6.550729 2.775179 1.351247 8 N 7.163080 4.986718 6.395939 4.786429 2.190049 9 N 9.353602 12.848890 15.794984 9.548433 11.073384 10 C 3.865688 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840789 12 C 3.678685 2.966420 6.387164 2.407213 1.449454 13 C 5.018528 2.372564 4.138744 2.419781 2.918589 14 C 3.914533 4.095191 6.384355 2.817509 5.028015 15 C 1.750721 4.145907 7.837320 3.025213 4.304427 16 C 5.229351 1.352789 3.591526 3.737957 3.479951 17 C 6.259283 3.616596 3.612733 2.746464 3.664076 18 C 2.538467 6.256522 9.976975 4.400744 5.651974 19 C 6.534989 2.334335 2.344971 4.868160 4.520843 20 C 7.403648 4.111375 2.355404 4.135649 4.664775 21 C 5.965233 3.828406 6.106298 4.205250 1.342482 22 C 1.712682 6.006512 10.151276 5.143897 5.872014 23 C 7.496051 3.590946 1.340439 4.994200 5.001895 24 C 3.979872 7.634900 11.136472 5.195806 6.602773 25 C 7.080410 5.384765 6.622736 4.018834 2.089813 26 C 4.705028 8.721802 12.439273 6.561687 7.726334 27 C 4.975405 8.065360 11.080711 4.916708 6.685039 28 C 6.079799 9.997385 13.544346 7.483942 8.743469 29 C 6.293329 9.428169 12.302572 6.086258 7.834776 30 C 6.767831 10.320437 13.487710 7.284334 8.796771 31 C 8.192768 11.710760 14.747760 8.509170 10.032798 32 H 2.768923 2.337456 6.070990 3.304350 4.108799 33 H 3.281945 3.894371 7.443697 2.594455 2.073030 34 H 3.417248 2.309837 6.349837 3.355151 2.059583 35 H 4.381164 4.954096 6.941223 2.530434 5.193517 36 H 4.784071 3.906942 5.449339 3.102884 5.175858 37 H 3.818331 4.601064 7.067705 3.847413 5.940174 38 H 5.212776 4.606600 6.395265 0.977250 2.438292 39 H 6.468855 4.493978 4.498285 2.323330 3.857476 40 H 6.936272 2.570783 2.609314 5.841024 5.223917 41 H 8.359246 5.195278 2.598547 4.755390 5.459476 42 H 5.871492 3.456319 6.131619 4.880719 2.132127 43 H 2.447494 6.816434 11.110281 6.188837 6.697123 44 H 8.014303 6.386479 7.119756 4.612985 3.131046 45 H 4.436513 8.693148 12.674529 7.056901 7.969475 46 H 4.904953 7.449196 10.160057 3.991700 6.035514 47 H 6.779533 10.853112 14.536369 8.521733 9.646696 48 H 7.116722 9.907957 12.424431 6.242466 8.143249 6 7 8 9 10 6 N 0.000000 7 N 5.080869 0.000000 8 N 6.951986 2.254707 0.000000 9 N 7.611990 10.676725 12.660446 0.000000 10 C 3.230491 2.975419 4.499770 10.382406 0.000000 11 C 2.496045 4.453127 5.942891 10.050173 1.562221 12 C 3.576076 2.428145 3.608966 10.422928 1.547223 13 C 4.672464 3.426079 4.412449 11.827489 1.535093 14 C 3.026186 5.382610 7.027513 10.100910 2.553142 15 C 1.298411 4.886943 6.492973 8.871847 2.558050 16 C 5.521868 4.314764 4.692234 12.926472 2.578010 17 C 5.501459 3.710447 4.733544 12.223979 2.548252 18 C 1.377274 5.983621 7.747533 6.865743 4.441283 19 C 6.852735 5.238439 5.244953 14.224463 3.868080 20 C 6.836806 4.739316 5.279516 13.578409 3.844315 21 C 6.047535 2.198886 1.323798 12.256746 3.604883 22 C 2.314830 6.472399 7.941186 7.775517 4.816924 23 C 7.397398 5.390801 5.497457 14.498373 4.333291 24 C 2.453697 6.695396 8.589907 5.395711 5.549979 25 C 6.389774 1.323809 1.353345 11.708105 4.126837 26 C 3.743716 7.869919 9.652211 4.833086 6.837287 27 C 2.829705 6.504009 8.578855 4.834629 5.611623 28 C 4.878239 8.727350 10.575603 3.510891 7.936238 29 C 4.214944 7.513335 9.601992 3.512209 6.903717 30 C 5.072153 8.572569 10.557345 2.592130 7.970529 31 C 6.467045 9.703253 11.692388 1.163215 9.287984 32 H 3.329221 4.968465 6.100980 10.939478 2.143844 33 H 2.953866 2.732272 4.161702 9.445700 2.160033 34 H 4.058606 3.303135 3.920169 11.106446 2.194102 35 H 2.796809 5.288850 7.173237 9.317585 2.830948 36 H 4.063819 5.509393 6.984565 11.065756 2.767572 37 H 3.259742 6.386857 7.986845 10.144165 3.502147 38 H 3.784288 1.920950 4.054826 9.713882 1.934193 39 H 5.275001 3.556066 4.966240 11.523843 2.708454 40 H 7.583884 6.074439 5.800393 15.062692 4.730982 41 H 7.579305 5.315202 5.866301 13.989914 4.713849 42 H 6.400636 3.228129 2.152205 12.865187 4.014455 43 H 3.358708 7.332379 8.683298 7.747244 5.836512 44 H 7.092476 2.103195 2.149898 11.865517 4.960896 45 H 4.107472 8.278667 9.903460 5.634070 7.128757 46 H 2.448435 5.767101 7.925024 5.654349 4.831167 47 H 5.844942 9.673971 11.445069 3.492673 8.914866 48 H 4.844083 7.654158 9.803347 3.495211 7.231007 11 12 13 14 15 11 C 0.000000 12 C 2.546406 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073254 0.000000 15 C 1.505682 2.907367 3.874773 2.487378 0.000000 16 C 3.159624 3.104288 1.395763 3.823906 4.489786 17 C 3.571329 3.640446 1.397044 3.631527 4.920517 18 C 3.675442 4.447945 5.911967 4.279525 2.220753 19 C 4.439679 4.407255 2.451788 4.843044 5.827831 20 C 4.745802 4.806717 2.442544 4.686088 6.173133 21 C 4.908209 2.534499 3.629890 6.126953 5.435960 22 C 3.914557 4.584135 6.196351 4.756257 2.439078 23 C 5.073099 5.090642 2.798316 5.182670 6.530476 24 C 4.940821 5.567697 7.048556 5.332435 3.584192 25 C 5.644078 3.478101 4.237810 6.573179 6.146397 26 C 6.171469 6.703837 8.343152 6.608396 4.731172 27 C 5.220692 5.820108 7.063405 5.376969 4.121371 28 C 7.362928 7.831429 9.446994 7.683560 5.978546 29 C 6.583098 7.086833 8.333304 6.649118 5.506992 30 C 7.545433 8.004210 9.448393 7.706646 6.308485 31 C 8.919914 9.325979 10.747584 9.012817 7.719117 32 H 1.094335 2.818096 2.631790 2.150944 2.107862 33 H 2.796051 1.093026 3.466486 4.146346 2.575286 34 H 2.766660 1.089895 2.829638 4.236563 3.126326 35 H 2.166094 4.185088 3.545838 1.090911 2.745135 36 H 2.172297 4.240451 2.699922 1.093000 3.442557 37 H 2.164513 4.703018 4.013852 1.093143 2.718948 38 H 3.222070 2.408773 2.736467 3.782917 3.749744 39 H 3.760716 3.872409 2.130288 3.644008 4.947968 40 H 5.149925 5.092000 3.427693 5.618955 6.467338 41 H 5.629703 5.714106 3.427708 5.393028 7.031344 42 H 5.100566 2.874674 3.937497 6.406019 5.621938 43 H 4.948865 5.462848 7.198159 5.796416 3.499114 44 H 6.491056 4.461080 5.036192 7.287881 6.982679 45 H 6.358788 6.879209 8.610637 6.916139 4.862339 46 H 4.567015 5.222620 6.218363 4.615598 3.712670 47 H 8.302759 8.732968 10.430684 8.659026 6.875660 48 H 7.045936 7.519613 8.582936 6.977724 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644532 6.823785 0.000000 19 C 1.385258 2.783524 8.003724 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771555 4.309862 6.820028 4.534128 4.997570 22 C 6.660712 7.300265 1.373678 8.012933 8.565516 23 C 2.368882 2.386540 8.652918 1.387217 1.386336 24 C 7.919231 7.804678 1.470267 9.270593 9.173229 25 C 4.905301 4.347000 7.245165 5.578945 5.080793 26 C 9.131358 9.162631 2.511249 10.497058 10.527952 27 C 8.120297 7.586610 2.481812 9.422026 8.958013 28 C 10.327243 10.157321 3.780532 11.685489 11.535636 29 C 9.441310 8.755224 3.761825 10.726012 10.116290 30 C 10.472335 9.980830 4.273641 11.795660 11.354926 31 C 11.817811 11.198601 5.702536 13.126718 12.563004 32 H 2.737930 3.852542 4.308253 3.967815 4.819375 33 H 4.139408 4.492946 3.621654 5.471773 5.749706 34 H 2.893095 4.124677 4.785604 4.170445 5.119591 35 H 4.558660 3.845918 4.093760 5.577878 4.996522 36 H 3.360831 3.004090 5.346322 4.142331 3.846128 37 H 4.537185 4.632409 4.297355 5.498531 5.576801 38 H 4.024717 2.906760 4.932447 5.080702 4.227205 39 H 3.352034 1.084124 6.616884 3.867579 2.148956 40 H 2.153099 3.866885 8.654010 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702286 4.801595 7.094364 4.392828 5.368629 43 H 7.579188 8.339887 2.219944 8.920462 9.591684 44 H 5.792397 4.898237 7.949022 6.362545 5.538827 45 H 9.254312 9.553984 2.745191 10.622563 10.893555 46 H 7.358373 6.627581 2.668642 8.615029 7.987251 47 H 11.258205 11.187094 4.656342 12.625292 12.564220 48 H 9.781264 8.837834 4.629392 11.011226 10.165657 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073549 8.852809 0.000000 24 C 7.807959 2.539193 9.807575 0.000000 25 C 2.089958 7.664451 5.631900 7.932240 0.000000 26 C 8.857053 3.028821 11.109148 1.403415 9.055278 27 C 7.962143 3.776220 9.767647 1.402980 7.730235 28 C 9.890726 4.412160 12.213929 2.425587 9.874974 29 C 9.095056 4.958600 11.002258 2.426154 8.670652 30 C 10.003656 5.219997 12.171346 2.803582 9.704443 31 C 11.227574 6.625269 13.441998 4.232497 10.777914 32 H 4.949326 4.212999 4.839756 5.688346 6.038056 33 H 3.201249 3.825269 6.132861 4.644999 3.870572 34 H 2.647807 4.607901 5.110945 6.047191 4.137264 35 H 6.405306 4.866554 5.734309 4.896568 6.523021 36 H 6.152453 5.780681 4.321946 6.396372 6.579986 37 H 7.008550 4.632695 5.936071 5.357799 7.591883 38 H 3.678722 5.670406 5.129835 5.621445 3.142202 39 H 4.691809 7.284390 3.373665 7.428689 4.286349 40 H 5.045834 8.512328 2.162479 9.984700 6.327362 41 H 5.781870 9.438574 2.145062 9.846775 5.547315 42 H 1.081159 6.943680 5.168493 8.197886 3.149534 43 H 7.613174 1.080622 9.823962 2.948921 8.471226 44 H 3.135538 8.483216 6.223134 8.494767 1.081424 45 H 9.016657 2.732672 11.352781 2.165017 9.442285 46 H 7.353130 4.039886 8.862657 2.146716 7.013891 47 H 10.746616 5.072576 13.204202 3.408813 10.791508 48 H 9.416086 5.900274 11.155515 3.409577 8.763833 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140968 8.076901 7.520178 8.393515 33 H 5.727315 4.951659 6.827934 6.189503 7.032367 34 H 7.076060 6.504428 8.294638 7.811283 8.625061 35 H 6.233205 4.686470 7.173815 5.873150 7.024625 36 H 7.689878 6.364735 8.749183 7.605120 8.717537 37 H 6.515940 5.551674 7.614032 6.803259 7.744594 38 H 6.946683 5.273837 7.800522 6.349286 7.545168 39 H 8.816284 7.031289 9.703133 8.107482 9.392800 40 H 11.152200 10.244742 12.389572 11.576145 12.589705 41 H 11.226823 9.501249 12.161819 10.581832 11.873460 42 H 9.178197 8.513734 10.292358 9.702613 10.536419 43 H 2.922021 4.322259 4.257989 5.323006 5.301391 44 H 9.616573 8.142180 10.323949 8.960297 10.027025 45 H 1.084986 3.404607 2.130702 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349458 3.256751 0.000000 34 H 9.985961 2.608697 1.779507 0.000000 35 H 8.266615 3.059483 4.256090 4.744454 0.000000 36 H 9.996943 2.498635 4.714381 4.530204 1.776285 37 H 9.054106 2.475975 4.852734 4.878191 1.774342 38 H 8.711984 4.034415 2.594931 3.459950 3.484895 39 H 10.541851 4.311100 4.529483 4.582909 3.539243 40 H 13.947510 4.494089 6.149527 4.651347 6.448850 41 H 13.018719 5.798427 6.603176 6.119732 5.557044 42 H 11.806587 4.913073 3.585194 2.548467 6.841004 43 H 6.636059 5.145941 4.666838 5.390127 5.922841 44 H 11.002951 6.969291 4.764968 5.189424 7.118212 45 H 4.581693 6.841628 5.921498 7.089559 6.700823 46 H 4.598290 5.573141 4.474193 6.004313 3.825003 47 H 2.675034 8.954895 7.711454 9.130695 8.194646 48 H 2.675931 8.049139 6.686412 8.339320 6.087689 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985385 4.818028 0.000000 39 H 3.156925 4.701297 2.419883 0.000000 40 H 4.946972 6.144652 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776334 2.500048 4.299844 42 H 6.419393 7.185856 4.509527 5.359279 4.685741 43 H 6.815897 5.592968 6.665709 8.345525 9.351614 44 H 7.263754 8.337790 3.666702 4.672429 7.145990 45 H 8.002514 6.731845 7.467811 9.319669 11.188632 46 H 5.531393 4.935435 4.371944 6.015871 9.490345 47 H 9.736081 8.529781 8.827683 10.759606 13.291314 48 H 7.849343 7.213720 6.441213 8.084024 11.919367 41 42 43 44 45 41 H 0.000000 42 H 6.242447 0.000000 43 H 10.483954 7.607973 0.000000 44 H 5.816748 4.166480 9.292110 0.000000 45 H 11.664041 9.214928 2.259821 10.086338 0.000000 46 H 8.483736 7.969043 4.792883 7.401009 4.297256 47 H 13.212231 11.100642 4.707232 11.247415 2.453509 48 H 10.526882 10.113178 6.344815 8.934270 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740133 0.0625204 0.0595475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3897239366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2145 1061. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000488 -0.000003061 -0.000002024 2 9 0.000000404 -0.000001834 -0.000000349 3 9 -0.000000372 0.000001222 0.000000220 4 8 0.000000004 0.000001269 0.000000356 5 7 -0.000000512 -0.000000172 0.000002582 6 7 -0.000000155 -0.000000907 -0.000001043 7 7 0.000000622 0.000000488 0.000002734 8 7 0.000000340 -0.000001193 0.000004986 9 7 -0.000000595 0.000001809 -0.000000441 10 6 -0.000000057 -0.000000073 0.000000403 11 6 0.000000153 -0.000000293 -0.000001343 12 6 0.000000283 -0.000001240 0.000000936 13 6 -0.000000193 0.000000440 -0.000000005 14 6 -0.000000159 0.000000868 -0.000002387 15 6 0.000000347 -0.000000106 -0.000001411 16 6 0.000000277 -0.000000687 0.000000079 17 6 -0.000000349 0.000001733 0.000000457 18 6 0.000000135 -0.000000912 -0.000001507 19 6 -0.000000249 -0.000000336 -0.000000294 20 6 -0.000000502 0.000001902 0.000000556 21 6 -0.000000158 -0.000001419 0.000003390 22 6 0.000000504 -0.000002068 -0.000001390 23 6 0.000000154 0.000000979 0.000000324 24 6 0.000000181 -0.000000471 -0.000001175 25 6 -0.000000383 -0.000000330 0.000004494 26 6 0.000000496 -0.000001038 -0.000001531 27 6 -0.000000248 0.000000941 -0.000000962 28 6 -0.000000127 -0.000000559 -0.000001377 29 6 -0.000000073 0.000001498 -0.000000375 30 6 -0.000000055 0.000000808 -0.000000888 31 6 -0.000000005 0.000001459 -0.000000767 32 1 0.000000279 -0.000001237 -0.000001603 33 1 0.000000164 -0.000001168 0.000001190 34 1 0.000000236 -0.000001959 0.000000864 35 1 -0.000000290 0.000001689 -0.000001936 36 1 -0.000000181 0.000001305 -0.000002283 37 1 -0.000000030 0.000000569 -0.000003387 38 1 -0.000000289 0.000001521 0.000001403 39 1 -0.000000449 0.000002452 0.000000723 40 1 0.000000305 -0.000001163 -0.000000210 41 1 -0.000000571 0.000002986 0.000000751 42 1 0.000000310 -0.000002297 0.000003039 43 1 0.000000732 -0.000003140 -0.000001818 44 1 -0.000000321 0.000001015 0.000005156 45 1 0.000000431 -0.000002198 -0.000001733 46 1 -0.000000278 0.000001476 -0.000000618 47 1 0.000000256 -0.000001128 -0.000001453 48 1 -0.000000502 0.000002559 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005156 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000722 RMS 0.000000122 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 5.55D-11 DEPred=-2.37D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.98315120D-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: 0.34669 0.65331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 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2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.305509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571739 2 9 0 -3.568842 -1.114868 1.743983 3 9 0 -7.012119 -1.112372 -1.424075 4 8 0 -0.871095 0.270608 -1.266945 5 7 0 -2.118243 2.042417 0.710878 6 7 0 1.546817 -1.022800 0.238438 7 7 0 -1.809857 2.736457 -0.406743 8 7 0 -3.471553 3.764278 0.718448 9 7 0 8.643702 0.965876 -1.664658 10 6 0 -1.558202 -0.216470 -0.142144 11 6 0 -0.888704 -1.568577 0.262968 12 6 0 -1.428081 0.804229 1.013338 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805901 -2.525827 -0.929193 15 6 0 0.475537 -1.388873 0.874222 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518008 -0.261959 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120567 0.183591 20 6 0 -4.850697 -0.475125 -2.109714 21 6 0 -3.110339 2.667031 1.364987 22 6 0 2.401548 -1.319451 2.369135 23 6 0 -5.723649 -0.901297 -1.120644 24 6 0 3.943670 -0.566211 0.497774 25 6 0 -2.651652 3.756996 -0.358238 26 6 0 5.123770 -0.594174 1.256823 27 6 0 4.009813 -0.135923 -0.835954 28 6 0 6.332512 -0.201118 0.706605 29 6 0 5.213778 0.258846 -1.397571 30 6 0 6.385035 0.229466 -0.627708 31 6 0 7.630007 0.635307 -1.199667 32 1 0 -1.532181 -2.011897 1.029110 33 1 0 -0.368554 1.026911 1.163416 34 1 0 -1.846966 0.412238 1.940025 35 1 0 -0.149326 -2.116089 -1.698030 36 1 0 -1.796411 -2.689597 -1.361303 37 1 0 -0.407167 -3.491256 -0.606827 38 1 0 -1.060915 1.227208 -1.329411 39 1 0 -2.812356 0.062962 -2.526414 40 1 0 -5.990989 -1.455107 0.952552 41 1 0 -5.211083 -0.316736 -3.119858 42 1 0 -3.525290 2.297377 2.292391 43 1 0 3.084629 -1.357243 3.205625 44 1 0 -2.664883 4.518216 -1.126252 45 1 0 5.105343 -0.931680 2.287815 46 1 0 3.098887 -0.115109 -1.423486 47 1 0 7.238915 -0.227639 1.301968 48 1 0 5.253816 0.591382 -2.429463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082218 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801189 7 N 5.938625 4.748932 6.550724 2.775181 1.351247 8 N 7.163056 4.986707 6.395915 4.786428 2.190048 9 N 9.353604 12.848913 15.794990 9.548452 11.073462 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678663 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965211 3.828396 6.106278 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136476 5.195811 6.602813 25 C 7.080385 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561681 7.726346 27 C 4.975406 8.065385 11.080719 4.916735 6.685127 28 C 6.079799 9.997396 13.544348 7.483942 8.743497 29 C 6.293330 9.428195 12.302581 6.086286 7.834872 30 C 6.767833 10.320457 13.487715 7.284349 8.796837 31 C 8.192769 11.710782 14.747766 8.509187 10.032872 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594455 2.073030 34 H 3.417229 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530436 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818353 4.601057 7.067699 3.847415 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456307 6.131597 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697114 44 H 8.014279 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693147 12.674528 7.056885 7.969453 46 H 4.904954 7.449228 10.160068 3.991747 6.035634 47 H 6.779533 10.853118 14.536369 8.521727 9.646707 48 H 7.116723 9.907989 12.424441 6.242506 8.143372 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611989 10.676806 12.660555 0.000000 10 C 3.230503 2.975420 4.499766 10.382429 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422984 1.547222 13 C 4.672471 3.426077 4.412437 11.827506 1.535093 14 C 3.026175 5.382612 7.027506 10.100886 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314761 4.692220 12.926489 2.578010 17 C 5.501463 3.710444 4.733528 12.223989 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238435 5.244935 14.224477 3.868080 20 C 6.836809 4.739312 5.279496 13.578415 3.844316 21 C 6.047567 2.198887 1.323798 12.256842 3.604879 22 C 2.314830 6.472389 7.941183 7.775519 4.816919 23 C 7.397401 5.390796 5.497435 14.498381 4.333290 24 C 2.453697 6.695433 8.589957 5.395712 5.549991 25 C 6.389805 1.323809 1.353345 11.708207 4.126834 26 C 3.743718 7.869926 9.652229 4.833087 6.837288 27 C 2.829703 6.504102 8.578961 4.834629 5.611653 28 C 4.878240 8.727375 10.575642 3.510892 7.936245 29 C 4.214943 7.513437 9.602113 3.512208 6.903748 30 C 5.072153 8.572636 10.557432 2.592130 7.970549 31 C 6.467045 9.703329 11.692488 1.163215 9.288006 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953904 2.732270 4.161703 9.445766 2.160033 34 H 4.058632 3.303134 3.920167 11.106501 2.194103 35 H 2.796799 5.288855 7.173233 9.317562 2.830948 36 H 4.063811 5.509395 6.984553 11.065734 2.767571 37 H 3.259724 6.386860 7.986839 10.144124 3.502147 38 H 3.784304 1.920953 4.054827 9.713922 1.934193 39 H 5.275004 3.556063 4.966227 11.523851 2.708455 40 H 7.583889 6.074435 5.800374 15.062707 4.730981 41 H 7.579307 5.315198 5.866280 13.989917 4.713850 42 H 6.400669 3.228130 2.152204 12.865282 4.014451 43 H 3.358708 7.332365 8.683292 7.747247 5.836505 44 H 7.092507 2.103195 2.149898 11.865626 4.960894 45 H 4.107476 8.278639 9.903438 5.634070 7.128748 46 H 2.448432 5.767232 7.925163 5.654349 4.831210 47 H 5.844943 9.673977 11.445088 3.492674 8.914867 48 H 4.844081 7.654294 9.803504 3.495211 7.231047 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567729 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146399 26 C 6.171471 6.703847 8.343154 6.608400 4.731173 27 C 5.220689 5.820177 7.063426 5.376936 4.121370 28 C 7.362929 7.831450 9.446999 7.683558 5.978547 29 C 6.583096 7.086904 8.333325 6.649084 5.506991 30 C 7.545432 8.004259 9.448407 7.706627 6.308485 31 C 8.919913 9.326032 10.747600 9.012795 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879193 8.610632 6.916159 4.862343 46 H 4.567010 5.222713 6.218393 4.615546 3.712668 47 H 8.302761 8.732976 10.430685 8.659031 6.875661 48 H 7.045932 7.519703 8.582964 6.977677 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309849 6.820054 4.534111 4.997553 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578932 5.080778 26 C 9.131362 9.162629 2.511249 10.497062 10.527950 27 C 8.120317 7.586624 2.481812 9.422041 8.958023 28 C 10.327250 10.157322 3.780532 11.685495 11.535637 29 C 9.441332 8.755239 3.761825 10.726028 10.116300 30 C 10.472351 9.980838 4.273642 11.795672 11.354932 31 C 11.817828 11.198611 5.702537 13.126731 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360819 3.004089 5.346319 4.142318 3.846124 37 H 4.537178 4.632409 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702271 4.801581 7.094393 4.392809 5.368612 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362532 5.538812 45 H 9.254310 9.553977 2.745193 10.622562 10.893550 46 H 7.358400 6.627602 2.668642 8.615049 7.987266 47 H 11.258208 11.187091 4.656342 12.625295 12.564217 48 H 9.781291 8.837855 4.629392 11.011247 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808006 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631884 7.932285 0.000000 26 C 8.857071 3.028821 11.109148 1.403415 9.055291 27 C 7.962240 3.776222 9.767658 1.402980 7.730340 28 C 9.890763 4.412160 12.213932 2.425587 9.875008 29 C 9.095164 4.958602 11.002270 2.426154 8.670770 30 C 10.003734 5.219998 12.171354 2.803583 9.704525 31 C 11.227662 6.625271 13.442006 4.232497 10.778008 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645040 3.870572 34 H 2.647805 4.607902 5.110943 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621461 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943684 5.168472 8.197935 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223119 8.494811 1.081424 45 H 9.016638 2.732670 11.352779 2.165018 9.442259 46 H 7.353257 4.039889 8.862672 2.146716 7.014033 47 H 10.746635 5.072575 13.204202 3.408813 10.791521 48 H 9.416224 5.900276 11.155530 3.409577 8.763990 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727327 4.951744 6.827959 6.189589 7.032426 34 H 7.076072 6.504491 8.294661 7.811350 8.625109 35 H 6.233211 4.686434 7.173814 5.873114 7.024606 36 H 7.689882 6.364706 8.749181 7.605089 8.717520 37 H 6.515945 5.551619 7.614026 6.803202 7.744560 38 H 6.946681 5.273890 7.800529 6.349342 7.545201 39 H 8.816280 7.031301 9.703132 8.107495 9.392806 40 H 11.152204 10.244757 12.389579 11.576162 12.589718 41 H 11.226821 9.501255 12.161817 10.581838 11.873463 42 H 9.178219 8.513828 10.292398 9.702718 10.536497 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616584 8.142288 10.323982 8.960421 10.027110 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349521 3.256750 0.000000 34 H 9.986013 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256099 4.744456 0.000000 36 H 9.996923 2.498634 4.714384 4.530199 1.776284 37 H 9.054068 2.475975 4.852740 4.878191 1.774342 38 H 8.712021 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806676 4.913065 3.585198 2.548466 6.840999 43 H 6.636062 5.145942 4.666828 5.390124 5.922849 44 H 11.003051 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921478 7.089547 6.700845 46 H 4.598289 5.573134 4.474307 6.004396 3.824942 47 H 2.675034 8.954896 7.711465 9.130707 8.194653 48 H 2.675931 8.049133 6.686517 8.339402 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685721 43 H 6.815904 5.592981 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002533 6.731875 7.467789 9.319660 11.188632 46 H 5.531347 4.935354 4.372028 6.015892 9.490364 47 H 9.736086 8.529787 8.827679 10.759601 13.291318 48 H 7.849299 7.213644 6.441291 8.084044 11.919387 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664036 9.214915 2.259815 10.086309 0.000000 46 H 8.483746 7.969163 4.792888 7.401155 4.297256 47 H 13.212227 11.100665 4.707230 11.247427 2.453508 48 H 10.526892 10.113309 6.344819 8.934438 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889956569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3049 1942. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000002598 -0.000001792 2 9 0.000000355 -0.000001877 -0.000000394 3 9 -0.000000219 0.000001224 0.000000267 4 8 -0.000000255 0.000001258 0.000000538 5 7 0.000000234 -0.000000888 0.000002437 6 7 0.000000085 -0.000000201 -0.000001207 7 7 -0.000000231 0.000000347 0.000003252 8 7 0.000000077 -0.000000720 0.000004360 9 7 -0.000000303 0.000001925 -0.000000544 10 6 0.000000018 0.000000090 0.000000120 11 6 0.000000104 -0.000000292 -0.000001299 12 6 0.000000144 -0.000001065 0.000001153 13 6 -0.000000052 0.000000368 0.000000226 14 6 -0.000000101 0.000000887 -0.000002299 15 6 0.000000172 -0.000000908 -0.000001412 16 6 0.000000101 -0.000000621 -0.000000039 17 6 -0.000000343 0.000001670 0.000000432 18 6 0.000000257 -0.000001024 -0.000001342 19 6 0.000000076 -0.000000348 -0.000000056 20 6 -0.000000387 0.000001970 0.000000504 21 6 0.000000169 -0.000001480 0.000003377 22 6 0.000000490 -0.000002338 -0.000001746 23 6 -0.000000193 0.000000954 0.000000214 24 6 0.000000062 -0.000000422 -0.000001240 25 6 -0.000000234 0.000000273 0.000004454 26 6 0.000000228 -0.000001163 -0.000001466 27 6 -0.000000137 0.000000939 -0.000000760 28 6 0.000000157 -0.000000572 -0.000001277 29 6 -0.000000311 0.000001539 -0.000000610 30 6 -0.000000123 0.000000790 -0.000000862 31 6 -0.000000241 0.000001390 -0.000000681 32 1 0.000000243 -0.000001104 -0.000001664 33 1 0.000000186 -0.000001207 0.000001194 34 1 0.000000341 -0.000002042 0.000000873 35 1 -0.000000246 0.000001695 -0.000002030 36 1 -0.000000184 0.000001300 -0.000002301 37 1 -0.000000012 0.000000577 -0.000003362 38 1 -0.000000275 0.000001258 0.000001529 39 1 -0.000000461 0.000002450 0.000000672 40 1 0.000000214 -0.000001147 -0.000000271 41 1 -0.000000559 0.000002981 0.000000745 42 1 0.000000333 -0.000002464 0.000003133 43 1 0.000000627 -0.000003173 -0.000001853 44 1 -0.000000328 0.000001010 0.000005173 45 1 0.000000455 -0.000002199 -0.000001791 46 1 -0.000000250 0.000001510 -0.000000594 47 1 0.000000251 -0.000001141 -0.000001480 48 1 -0.000000461 0.000002588 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005173 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000024 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -6.09D-11 DEPred=-5.31D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.04039930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74248 0.25752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -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 0.000011 0.000004 NO Predicted change in Energy=-4.010383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718974 2.571739 2 9 0 -3.568842 -1.114863 1.743986 3 9 0 -7.012121 -1.112370 -1.424070 4 8 0 -0.871095 0.270601 -1.266948 5 7 0 -2.118238 2.042418 0.710871 6 7 0 1.546815 -1.022801 0.238439 7 7 0 -1.809851 2.736454 -0.406751 8 7 0 -3.471543 3.764282 0.718439 9 7 0 8.643696 0.965893 -1.664653 10 6 0 -1.558201 -0.216473 -0.142145 11 6 0 -0.888705 -1.568580 0.262970 12 6 0 -1.428078 0.804229 1.013334 13 6 0 -3.036806 -0.461682 -0.473976 14 6 0 -0.805904 -2.525833 -0.929189 15 6 0 0.475536 -1.388876 0.874223 16 6 0 -3.968699 -0.894936 0.470492 17 6 0 -3.518009 -0.261964 -1.770235 18 6 0 2.648905 -0.973440 1.062966 19 6 0 -5.305007 -1.120564 0.183595 20 6 0 -4.850699 -0.475128 -2.109712 21 6 0 -3.110332 2.667035 1.364981 22 6 0 2.401548 -1.319457 2.369135 23 6 0 -5.723651 -0.901297 -1.120641 24 6 0 3.943668 -0.566211 0.497775 25 6 0 -2.651644 3.756995 -0.358248 26 6 0 5.123771 -0.594189 1.256819 27 6 0 4.009808 -0.135905 -0.835947 28 6 0 6.332513 -0.201130 0.706602 29 6 0 5.213771 0.258868 -1.397563 30 6 0 6.385032 0.229474 -0.627705 31 6 0 7.630002 0.635319 -1.199663 32 1 0 -1.532183 -2.011898 1.029113 33 1 0 -0.368551 1.026909 1.163411 34 1 0 -1.846964 0.412240 1.940023 35 1 0 -0.149327 -2.116097 -1.698026 36 1 0 -1.796414 -2.689602 -1.361299 37 1 0 -0.407171 -3.491261 -0.606821 38 1 0 -1.060914 1.227202 -1.329416 39 1 0 -2.812357 0.062955 -2.526414 40 1 0 -5.990990 -1.455100 0.952557 41 1 0 -5.211085 -0.316742 -3.119856 42 1 0 -3.525282 2.297385 2.292386 43 1 0 3.084629 -1.357249 3.205625 44 1 0 -2.664874 4.518213 -1.126264 45 1 0 5.105347 -0.931712 2.287806 46 1 0 3.098879 -0.115079 -1.423476 47 1 0 7.238918 -0.227662 1.301961 48 1 0 5.253807 0.591419 -2.429450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617029 4.273531 6.296785 0.000000 5 N 5.082223 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333394 8.719366 3.128158 4.801185 7 N 5.938629 4.748932 6.550724 2.775181 1.351247 8 N 7.163061 4.986709 6.395918 4.786429 2.190048 9 N 9.353603 12.848909 15.794989 9.548448 11.073448 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678668 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914542 4.095184 6.384349 2.817512 5.028015 15 C 1.750721 4.145909 7.837321 3.025209 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256530 9.976977 4.400743 5.651993 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965216 3.828398 6.106281 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143887 5.872011 23 C 7.496052 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634911 11.136475 5.195810 6.602806 25 C 7.080390 5.384759 6.622722 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561683 7.726348 27 C 4.975406 8.065379 11.080716 4.916728 6.685109 28 C 6.079799 9.997395 13.544348 7.483942 8.743495 29 C 6.293330 9.428190 12.302578 6.086279 7.834852 30 C 6.767832 10.320453 13.487714 7.284346 8.796826 31 C 8.192769 11.710778 14.747764 8.509183 10.032859 32 H 2.768924 2.337455 6.070995 3.304351 4.108797 33 H 3.281924 3.894370 7.443695 2.594455 2.073030 34 H 3.417234 2.309835 6.349835 3.355151 2.059583 35 H 4.381172 4.954089 6.941214 2.530436 5.193519 36 H 4.784079 3.906930 5.449331 3.102890 5.175855 37 H 3.818349 4.601058 7.067700 3.847415 5.940174 38 H 5.212761 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871478 3.456309 6.131600 4.880719 2.132128 43 H 2.447495 6.816438 11.110283 6.188825 6.697116 44 H 8.014283 6.386473 7.119741 4.612986 3.131045 45 H 4.436513 8.693149 12.674529 7.056889 7.969463 46 H 4.904954 7.449221 10.160065 3.991735 6.035606 47 H 6.779533 10.853119 14.536370 8.521729 9.646710 48 H 7.116722 9.907981 12.424438 6.242496 8.143344 6 7 8 9 10 6 N 0.000000 7 N 5.080894 0.000000 8 N 6.952014 2.254707 0.000000 9 N 7.611989 10.676791 12.660535 0.000000 10 C 3.230501 2.975420 4.499766 10.382424 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576100 2.428145 3.608965 10.422974 1.547222 13 C 4.672470 3.426077 4.412439 11.827502 1.535093 14 C 3.026177 5.382612 7.027507 10.100891 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314762 4.692223 12.926486 2.578010 17 C 5.501463 3.710444 4.733530 12.223987 2.548253 18 C 1.377274 5.983635 7.747554 6.865744 4.441287 19 C 6.852740 5.238436 5.244937 14.224474 3.868080 20 C 6.836808 4.739313 5.279499 13.578414 3.844316 21 C 6.047563 2.198887 1.323798 12.256824 3.604880 22 C 2.314830 6.472391 7.941184 7.775518 4.816920 23 C 7.397401 5.390797 5.497438 14.498379 4.333290 24 C 2.453697 6.695427 8.589949 5.395712 5.549989 25 C 6.389800 1.323809 1.353345 11.708188 4.126835 26 C 3.743717 7.869928 9.652231 4.833087 6.837289 27 C 2.829704 6.504082 8.578939 4.834629 5.611646 28 C 4.878239 8.727373 10.575639 3.510892 7.936244 29 C 4.214943 7.513416 9.602087 3.512208 6.903741 30 C 5.072153 8.572623 10.557417 2.592130 7.970545 31 C 6.467045 9.703315 11.692470 1.163215 9.288002 32 H 3.329220 4.968465 6.100975 10.939475 2.143845 33 H 2.953898 2.732270 4.161703 9.445754 2.160033 34 H 4.058629 3.303134 3.920167 11.106492 2.194102 35 H 2.796801 5.288854 7.173234 9.317566 2.830948 36 H 4.063812 5.509394 6.984554 11.065738 2.767571 37 H 3.259727 6.386860 7.986840 10.144133 3.502147 38 H 3.784301 1.920953 4.054827 9.713914 1.934193 39 H 5.275003 3.556063 4.966229 11.523848 2.708455 40 H 7.583888 6.074435 5.800377 15.062704 4.730981 41 H 7.579307 5.315198 5.866283 13.989916 4.713850 42 H 6.400664 3.228130 2.152204 12.865266 4.014452 43 H 3.358708 7.332367 8.683293 7.747246 5.836506 44 H 7.092502 2.103195 2.149898 11.865606 4.960894 45 H 4.107475 8.278650 9.903450 5.634070 7.128752 46 H 2.448433 5.767201 7.925131 5.654349 4.831200 47 H 5.844943 9.673981 11.445090 3.492674 8.914868 48 H 4.844082 7.654263 9.803469 3.495211 7.231038 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447961 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534499 3.629881 6.126948 5.435964 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940820 5.567724 7.048563 5.332427 3.584192 25 C 5.644077 3.478100 4.237803 6.573177 6.146399 26 C 6.171470 6.703848 8.343154 6.608398 4.731173 27 C 5.220690 5.820162 7.063421 5.376944 4.121371 28 C 7.362929 7.831449 9.446998 7.683557 5.978546 29 C 6.583096 7.086890 8.333320 6.649092 5.506991 30 C 7.545432 8.004251 9.448404 7.706631 6.308485 31 C 8.919913 9.326023 10.747597 9.012799 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618946 6.467339 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621943 43 H 4.948865 5.462843 7.198157 5.796423 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358791 6.879201 8.610634 6.916152 4.862342 46 H 4.567012 5.222692 6.218385 4.615559 3.712669 47 H 8.302760 8.732979 10.430686 8.659028 6.875661 48 H 7.045933 7.519683 8.582957 6.977688 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771544 4.309851 6.820050 4.534113 4.997555 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804681 1.470268 9.270599 9.173231 25 C 4.905293 4.346990 7.245183 5.578934 5.080780 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120313 7.586620 2.481812 9.422038 8.958020 28 C 10.327249 10.157322 3.780532 11.685494 11.535637 29 C 9.441327 8.755235 3.761825 10.726024 10.116297 30 C 10.472348 9.980836 4.273641 11.795670 11.354930 31 C 11.817824 11.198608 5.702537 13.126729 12.563008 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621675 5.471771 5.749704 34 H 2.893093 4.124676 4.785622 4.170443 5.119590 35 H 4.558652 3.845912 4.093757 5.577869 4.996515 36 H 3.360820 3.004089 5.346319 4.142319 3.846125 37 H 4.537179 4.632409 4.297350 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702273 4.801583 7.094389 4.392812 5.368614 43 H 7.579190 8.339884 2.219944 8.920465 9.591683 44 H 5.792389 4.898227 7.949039 6.362534 5.538813 45 H 9.254312 9.553979 2.745192 10.622563 10.893552 46 H 7.358393 6.627596 2.668642 8.615044 7.987261 47 H 11.258209 11.187092 4.656342 12.625295 12.564218 48 H 9.781285 8.837849 4.629392 11.011242 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.807998 2.539193 9.807578 0.000000 25 C 2.089958 7.664446 5.631886 7.932277 0.000000 26 C 8.857073 3.028821 11.109149 1.403415 9.055293 27 C 7.962220 3.776221 9.767655 1.402980 7.730317 28 C 9.890761 4.412160 12.213931 2.425587 9.875005 29 C 9.095142 4.958601 11.002266 2.426154 8.670745 30 C 10.003721 5.219998 12.171352 2.803583 9.704510 31 C 11.227647 6.625270 13.442004 4.232497 10.777991 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825265 6.132859 4.645033 3.870572 34 H 2.647805 4.607903 5.110943 6.047219 4.137262 35 H 6.405304 4.866560 5.734300 4.896560 6.523021 36 H 6.152443 5.780685 4.321938 6.396365 6.579980 37 H 7.008545 4.632705 5.936066 5.357784 7.591881 38 H 3.678724 5.670396 5.129835 5.621458 3.142203 39 H 4.691800 7.284385 3.373665 7.428690 4.286339 40 H 5.045819 8.512332 2.162479 9.984707 6.327351 41 H 5.781856 9.438573 2.145062 9.846776 5.547301 42 H 1.081159 6.943685 5.168475 8.197928 3.149533 43 H 7.613172 1.080622 9.823963 2.948922 8.471217 44 H 3.135537 8.483209 6.223121 8.494804 1.081424 45 H 9.016649 2.732670 11.352780 2.165017 9.442271 46 H 7.353228 4.039888 8.862668 2.146716 7.013999 47 H 10.746637 5.072575 13.204202 3.408813 10.791524 48 H 9.416194 5.900275 11.155526 3.409577 8.763955 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140965 8.076901 7.520175 8.393514 33 H 5.727328 4.951727 6.827958 6.189572 7.032416 34 H 7.076073 6.504479 8.294660 7.811337 8.625102 35 H 6.233208 4.686443 7.173813 5.873122 7.024609 36 H 7.689880 6.364713 8.749180 7.605096 8.717523 37 H 6.515942 5.551632 7.614025 6.803215 7.744567 38 H 6.946683 5.273878 7.800529 6.349330 7.545195 39 H 8.816281 7.031298 9.703132 8.107492 9.392804 40 H 11.152204 10.244754 12.389578 11.576158 12.589715 41 H 11.226821 9.501253 12.161817 10.581836 11.873462 42 H 9.178220 8.513809 10.292395 9.702697 10.536484 43 H 2.922020 4.322261 4.257989 5.323008 5.301393 44 H 9.616586 8.142264 10.323980 8.960394 10.027095 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349510 3.256750 0.000000 34 H 9.986004 2.608695 1.779508 0.000000 35 H 8.266597 3.059483 4.256098 4.744456 0.000000 36 H 9.996927 2.498634 4.714383 4.530200 1.776285 37 H 9.054075 2.475975 4.852740 4.878191 1.774342 38 H 8.712014 4.034417 2.594932 3.459951 3.484897 39 H 10.541856 4.311106 4.529482 4.582908 3.539240 40 H 13.947521 4.494090 6.149524 4.651344 6.448840 41 H 13.018721 5.798433 6.603175 6.119731 5.557038 42 H 11.806661 4.913066 3.585198 2.548467 6.841000 43 H 6.636061 5.145942 4.666830 5.390126 5.922847 44 H 11.003033 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841630 5.921488 7.089554 6.700838 46 H 4.598290 5.573136 4.474282 6.004378 3.824957 47 H 2.675034 8.954895 7.711467 9.130709 8.194649 48 H 2.675931 8.049135 6.686495 8.339385 6.087650 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946958 6.144644 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419380 7.185850 4.509529 5.359270 4.685723 43 H 6.815903 5.592980 6.665696 8.345519 9.351618 44 H 7.263750 8.337789 3.666703 4.672419 7.145979 45 H 8.002527 6.731865 7.467796 9.319662 11.188633 46 H 5.531359 4.935374 4.372007 6.015886 9.490359 47 H 9.736083 8.529783 8.827682 10.759602 13.291319 48 H 7.849309 7.213662 6.441273 8.084038 11.919382 41 42 43 44 45 41 H 0.000000 42 H 6.242432 0.000000 43 H 10.483952 7.607975 0.000000 44 H 5.816733 4.166479 9.292099 0.000000 45 H 11.664037 9.214925 2.259817 10.086322 0.000000 46 H 8.483742 7.969136 4.792886 7.401120 4.297256 47 H 13.212228 11.100667 4.707230 11.247430 2.453508 48 H 10.526889 10.113281 6.344817 8.934400 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891280595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3049 1942. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002593 -0.000001753 2 9 0.000000360 -0.000001885 -0.000000359 3 9 -0.000000234 0.000001220 0.000000261 4 8 -0.000000238 0.000001218 0.000000533 5 7 -0.000000011 -0.000000755 0.000002628 6 7 0.000000029 -0.000000224 -0.000001220 7 7 -0.000000102 0.000000332 0.000003154 8 7 0.000000016 -0.000000943 0.000004624 9 7 -0.000000372 0.000001879 -0.000000516 10 6 -0.000000045 0.000000065 0.000000170 11 6 0.000000096 -0.000000325 -0.000001341 12 6 0.000000177 -0.000001116 0.000001175 13 6 -0.000000075 0.000000378 0.000000184 14 6 -0.000000102 0.000000902 -0.000002305 15 6 0.000000251 -0.000000878 -0.000001446 16 6 0.000000129 -0.000000595 -0.000000121 17 6 -0.000000318 0.000001665 0.000000487 18 6 0.000000219 -0.000001018 -0.000001429 19 6 0.000000044 -0.000000358 -0.000000079 20 6 -0.000000353 0.000001980 0.000000513 21 6 0.000000178 -0.000001470 0.000003351 22 6 0.000000456 -0.000002359 -0.000001655 23 6 -0.000000175 0.000000946 0.000000266 24 6 0.000000131 -0.000000415 -0.000001185 25 6 -0.000000156 0.000000306 0.000004318 26 6 0.000000261 -0.000001140 -0.000001452 27 6 -0.000000167 0.000000928 -0.000000796 28 6 0.000000121 -0.000000562 -0.000001262 29 6 -0.000000269 0.000001536 -0.000000643 30 6 -0.000000150 0.000000771 -0.000000826 31 6 -0.000000136 0.000001443 -0.000000734 32 1 0.000000243 -0.000001096 -0.000001663 33 1 0.000000190 -0.000001202 0.000001192 34 1 0.000000357 -0.000002027 0.000000839 35 1 -0.000000256 0.000001684 -0.000002019 36 1 -0.000000172 0.000001302 -0.000002292 37 1 -0.000000013 0.000000583 -0.000003363 38 1 -0.000000282 0.000001308 0.000001524 39 1 -0.000000477 0.000002451 0.000000674 40 1 0.000000223 -0.000001151 -0.000000270 41 1 -0.000000569 0.000002985 0.000000730 42 1 0.000000392 -0.000002419 0.000003005 43 1 0.000000639 -0.000003171 -0.000001840 44 1 -0.000000333 0.000001064 0.000005122 45 1 0.000000448 -0.000002180 -0.000001801 46 1 -0.000000265 0.000001495 -0.000000605 47 1 0.000000251 -0.000001129 -0.000001479 48 1 -0.000000461 0.000002571 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005122 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -4.55D-13 DEPred=-4.01D-12 R= 1.13D-01 Trust test= 1.13D-01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.16547601D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 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0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000031 0.000004 NO Predicted change in Energy=-4.746918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718948 2.571740 2 9 0 -3.568843 -1.114878 1.743977 3 9 0 -7.012113 -1.112378 -1.424088 4 8 0 -0.871094 0.270624 -1.266937 5 7 0 -2.118257 2.042417 0.710891 6 7 0 1.546821 -1.022797 0.238436 7 7 0 -1.809870 2.736465 -0.406725 8 7 0 -3.471579 3.764268 0.718464 9 7 0 8.643715 0.965839 -1.664671 10 6 0 -1.558202 -0.216463 -0.142140 11 6 0 -0.888701 -1.568569 0.262967 12 6 0 -1.428089 0.804231 1.013347 13 6 0 -3.036804 -0.461676 -0.473978 14 6 0 -0.805895 -2.525815 -0.929198 15 6 0 0.475540 -1.388863 0.874221 16 6 0 -3.968698 -0.894943 0.470484 17 6 0 -3.518005 -0.261950 -1.770236 18 6 0 2.648909 -0.973429 1.062965 19 6 0 -5.305004 -1.120576 0.183581 20 6 0 -4.850693 -0.475119 -2.109719 21 6 0 -3.110361 2.667020 1.365000 22 6 0 2.401549 -1.319434 2.369137 23 6 0 -5.723645 -0.901301 -1.120654 24 6 0 3.943675 -0.566211 0.497772 25 6 0 -2.651674 3.756997 -0.358218 26 6 0 5.123771 -0.594151 1.256828 27 6 0 4.009825 -0.135955 -0.835966 28 6 0 6.332515 -0.201105 0.706608 29 6 0 5.213791 0.258805 -1.397585 30 6 0 6.385044 0.229447 -0.627716 31 6 0 7.630018 0.635278 -1.199677 32 1 0 -1.532176 -2.011895 1.029107 33 1 0 -0.368564 1.026918 1.163428 34 1 0 -1.846975 0.412234 1.940031 35 1 0 -0.149321 -2.116071 -1.698033 36 1 0 -1.796405 -2.689586 -1.361308 37 1 0 -0.407158 -3.491243 -0.606837 38 1 0 -1.060919 1.227223 -1.329399 39 1 0 -2.812352 0.062978 -2.526411 40 1 0 -5.990987 -1.455123 0.952539 41 1 0 -5.211077 -0.316726 -3.119863 42 1 0 -3.525313 2.297359 2.292399 43 1 0 3.084629 -1.357222 3.205628 44 1 0 -2.664907 4.518221 -1.126229 45 1 0 5.105339 -0.931631 2.287829 46 1 0 3.098902 -0.115157 -1.423504 47 1 0 7.238914 -0.227608 1.301977 48 1 0 5.253834 0.591316 -2.429485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617020 4.273531 6.296786 0.000000 5 N 5.082208 3.624911 6.201669 2.933679 0.000000 6 N 2.562474 5.333400 8.719368 3.128162 4.801203 7 N 5.938614 4.748931 6.550722 2.775182 1.351247 8 N 7.163046 4.986703 6.395905 4.786428 2.190048 9 N 9.353604 12.848923 15.794993 9.548461 11.073498 10 C 3.865671 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678654 2.966417 6.387160 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419783 2.918583 14 C 3.914550 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304433 16 C 5.229347 1.352789 3.591526 3.737958 3.479945 17 C 6.259276 3.616596 3.612733 2.746467 3.664068 18 C 2.538467 6.256535 9.976978 4.400742 5.652005 19 C 6.534989 2.334336 2.344971 4.868162 4.520834 20 C 7.403645 4.111375 2.355404 4.135652 4.664765 21 C 5.965201 3.828392 6.106270 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143880 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001885 24 C 3.979873 7.634919 11.136477 5.195814 6.602831 25 C 7.080374 5.384755 6.622713 4.018834 2.089811 26 C 4.705028 8.721812 12.439275 6.561679 7.726352 27 C 4.975406 8.065395 11.080722 4.916748 6.685167 28 C 6.079799 9.997400 13.544349 7.483942 8.743510 29 C 6.293331 9.428207 12.302585 6.086299 7.834914 30 C 6.767833 10.320466 13.487718 7.284356 8.796867 31 C 8.192770 11.710792 14.747769 8.509196 10.032905 32 H 2.768925 2.337454 6.070998 3.304351 4.108795 33 H 3.281908 3.894370 7.443694 2.594454 2.073030 34 H 3.417221 2.309835 6.349835 3.355151 2.059582 35 H 4.381179 4.954084 6.941207 2.530438 5.193520 36 H 4.784085 3.906922 5.449325 3.102894 5.175853 37 H 3.818362 4.601053 7.067697 3.847417 5.940174 38 H 5.212749 4.606600 6.395265 0.977250 2.438297 39 H 6.468846 4.493978 4.498285 2.323333 3.857470 40 H 6.936274 2.570782 2.609316 5.841025 5.223908 41 H 8.359243 5.195278 2.598547 4.755394 5.459466 42 H 5.871465 3.456302 6.131588 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188817 6.697110 44 H 8.014268 6.386469 7.119731 4.612986 3.131044 45 H 4.436514 8.693146 12.674527 7.056878 7.969444 46 H 4.904955 7.449242 10.160073 3.991768 6.035687 47 H 6.779533 10.853121 14.536370 8.521725 9.646712 48 H 7.116723 9.908003 12.424446 6.242524 8.143426 6 7 8 9 10 6 N 0.000000 7 N 5.080911 0.000000 8 N 6.952033 2.254708 0.000000 9 N 7.611989 10.676843 12.660604 0.000000 10 C 3.230508 2.975420 4.499764 10.382439 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576117 2.428145 3.608965 10.423009 1.547222 13 C 4.672474 3.426076 4.412432 11.827514 1.535093 14 C 3.026171 5.382614 7.027504 10.100876 2.553142 15 C 1.298411 4.886947 6.492978 8.871847 2.558050 16 C 5.521879 4.314760 4.692214 12.926498 2.578009 17 C 5.501465 3.710442 4.733521 12.223994 2.548253 18 C 1.377274 5.983646 7.747570 6.865744 4.441291 19 C 6.852743 5.238434 5.244926 14.224483 3.868080 20 C 6.836810 4.739310 5.279487 13.578419 3.844316 21 C 6.047582 2.198887 1.323797 12.256884 3.604878 22 C 2.314830 6.472385 7.941182 7.775520 4.816917 23 C 7.397403 5.390794 5.497426 14.498386 4.333290 24 C 2.453697 6.695450 8.589979 5.395712 5.549996 25 C 6.389819 1.323809 1.353345 11.708253 4.126833 26 C 3.743718 7.869929 9.652238 4.833087 6.837289 27 C 2.829702 6.504144 8.579009 4.834629 5.611666 28 C 4.878240 8.727386 10.575660 3.510892 7.936248 29 C 4.214942 7.513483 9.602167 3.512208 6.903761 30 C 5.072153 8.572666 10.557471 2.592130 7.970558 31 C 6.467045 9.703363 11.692533 1.163215 9.288016 32 H 3.329219 4.968465 6.100971 10.939474 2.143845 33 H 2.953920 2.732269 4.161704 9.445795 2.160034 34 H 4.058644 3.303133 3.920166 11.106526 2.194103 35 H 2.796795 5.288857 7.173232 9.317552 2.830947 36 H 4.063807 5.509396 6.984547 11.065724 2.767571 37 H 3.259716 6.386861 7.986836 10.144106 3.502147 38 H 3.784311 1.920955 4.054827 9.713940 1.934194 39 H 5.275006 3.556062 4.966221 11.523855 2.708455 40 H 7.583891 6.074433 5.800366 15.062713 4.730981 41 H 7.579308 5.315196 5.866270 13.989919 4.713850 42 H 6.400683 3.228131 2.152204 12.865325 4.014450 43 H 3.358708 7.332359 8.683289 7.747248 5.836502 44 H 7.092520 2.103195 2.149897 11.865675 4.960893 45 H 4.107477 8.278627 9.903429 5.634070 7.128744 46 H 2.448430 5.767290 7.925225 5.654349 4.831230 47 H 5.844944 9.673980 11.445097 3.492675 8.914867 48 H 4.844080 7.654355 9.803574 3.495211 7.231065 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823895 4.489789 17 C 3.571332 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447972 5.911973 4.279520 2.220753 19 C 4.439678 4.407252 2.451788 4.843032 5.827834 20 C 4.745803 4.806714 2.442544 4.686082 6.173134 21 C 4.908204 2.534498 3.629875 6.126944 5.435967 22 C 3.914558 4.584130 6.196349 4.756266 2.439079 23 C 5.073099 5.090639 2.798316 5.182660 6.530477 24 C 4.940820 5.567744 7.048568 5.332420 3.584192 25 C 5.644076 3.478099 4.237797 6.573175 6.146401 26 C 6.171472 6.703851 8.343155 6.608402 4.731174 27 C 5.220688 5.820207 7.063435 5.376921 4.121370 28 C 7.362930 7.831460 9.447001 7.683556 5.978547 29 C 6.583095 7.086936 8.333335 6.649069 5.506990 30 C 7.545432 8.004281 9.448414 7.706619 6.308485 31 C 8.919913 9.326057 10.747607 9.012786 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107862 33 H 2.796056 1.093026 3.466485 4.146355 2.575296 34 H 2.766661 1.089895 2.829639 4.236562 3.126336 35 H 2.166094 4.185093 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699913 1.093000 3.442558 37 H 2.164513 4.703020 4.013847 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782921 3.749740 39 H 3.760720 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091996 3.427693 5.618940 6.467340 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874675 3.937481 6.406007 5.621947 43 H 4.948865 5.462838 7.198156 5.796427 3.499115 44 H 6.491054 4.461079 5.036181 7.287879 6.982682 45 H 6.358795 6.879186 8.610629 6.916168 4.862344 46 H 4.567008 5.222755 6.218406 4.615523 3.712667 47 H 8.302761 8.732980 10.430686 8.659033 6.875662 48 H 7.045931 7.519742 8.582977 6.977656 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823787 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771536 4.309843 6.820065 4.534104 4.997546 22 C 6.660714 7.300260 1.373678 8.012937 8.565514 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804684 1.470268 9.270604 9.173233 25 C 4.905287 4.346982 7.245196 5.578927 5.080772 26 C 9.131363 9.162629 2.511249 10.497063 10.527950 27 C 8.120326 7.586630 2.481812 9.422048 8.958027 28 C 10.327253 10.157323 3.780532 11.685497 11.535637 29 C 9.441341 8.755245 3.761825 10.726036 10.116305 30 C 10.472357 9.980842 4.273642 11.795677 11.354934 31 C 11.817835 11.198615 5.702537 13.126738 12.563013 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139406 4.492944 3.621689 5.471771 5.749703 34 H 2.893093 4.124676 4.785633 4.170443 5.119589 35 H 4.558646 3.845908 4.093756 5.577863 4.996509 36 H 3.360813 3.004088 5.346318 4.142312 3.846123 37 H 4.537175 4.632408 4.297345 5.498520 5.576797 38 H 4.024717 2.906759 4.932454 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702264 4.801575 7.094405 4.392801 5.368604 43 H 7.579190 8.339881 2.219944 8.920466 9.591681 44 H 5.792384 4.898220 7.949052 6.362527 5.538805 45 H 9.254309 9.553975 2.745193 10.622561 10.893548 46 H 7.358412 6.627611 2.668642 8.615058 7.987272 47 H 11.258210 11.187090 4.656342 12.625296 12.564216 48 H 9.781303 8.837864 4.629392 11.011256 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073523 8.852810 0.000000 24 C 7.808027 2.539194 9.807581 0.000000 25 C 2.089958 7.664442 5.631878 7.932305 0.000000 26 C 8.857080 3.028821 11.109149 1.403415 9.055297 27 C 7.962284 3.776223 9.767662 1.402980 7.730387 28 C 9.890780 4.412160 12.213933 2.425587 9.875023 29 C 9.095212 4.958602 11.002275 2.426154 8.670823 30 C 10.003769 5.219999 12.171357 2.803583 9.704562 31 C 11.227702 6.625272 13.442010 4.232498 10.778051 32 H 4.949317 4.213000 4.839763 5.688344 6.038051 33 H 3.201252 3.825262 6.132858 4.645058 3.870572 34 H 2.647804 4.607902 5.110943 6.047238 4.137261 35 H 6.405302 4.866564 5.734293 4.896554 6.523021 36 H 6.152436 5.780688 4.321932 6.396359 6.579978 37 H 7.008542 4.632711 5.936063 5.357772 7.591880 38 H 3.678724 5.670389 5.129835 5.621469 3.142204 39 H 4.691793 7.284382 3.373665 7.428692 4.286333 40 H 5.045810 8.512333 2.162479 9.984712 6.327344 41 H 5.781846 9.438571 2.145062 9.846776 5.547292 42 H 1.081159 6.943686 5.168464 8.197957 3.149533 43 H 7.613169 1.080622 9.823963 2.948922 8.471210 44 H 3.135537 8.483205 6.223112 8.494832 1.081424 45 H 9.016631 2.732669 11.352778 2.165018 9.442248 46 H 7.353313 4.039890 8.862679 2.146716 7.014096 47 H 10.746644 5.072575 13.204202 3.408813 10.791527 48 H 9.416285 5.900277 11.155537 3.409577 8.764060 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140962 8.076901 7.520172 8.393512 33 H 5.727332 4.951782 6.827971 6.189627 7.032452 34 H 7.076077 6.504519 8.294671 7.811379 8.625130 35 H 6.233214 4.686418 7.173814 5.873098 7.024598 36 H 7.689884 6.364693 8.749180 7.605076 8.717512 37 H 6.515946 5.551594 7.614022 6.803177 7.744545 38 H 6.946680 5.273914 7.800533 6.349368 7.545216 39 H 8.816279 7.031307 9.703131 8.107502 9.392809 40 H 11.152206 10.244764 12.389582 11.576169 12.589723 41 H 11.226820 9.501258 12.161816 10.581841 11.873464 42 H 9.178229 8.513870 10.292416 9.702764 10.536532 43 H 2.922019 4.322264 4.257989 5.323011 5.301394 44 H 9.616590 8.142336 10.323998 8.960477 10.027149 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349549 3.256750 0.000000 34 H 9.986036 2.608693 1.779508 0.000000 35 H 8.266584 3.059483 4.256103 4.744457 0.000000 36 H 9.996914 2.498633 4.714386 4.530197 1.776284 37 H 9.054051 2.475975 4.852743 4.878191 1.774342 38 H 8.712039 4.034417 2.594931 3.459952 3.484899 39 H 10.541862 4.311109 4.529481 4.582908 3.539237 40 H 13.947530 4.494091 6.149524 4.651344 6.448833 41 H 13.018724 5.798437 6.603174 6.119730 5.557033 42 H 11.806716 4.913061 3.585200 2.548466 6.840997 43 H 6.636063 5.145942 4.666824 5.390123 5.922852 44 H 11.003096 6.969287 4.764967 5.189422 7.118214 45 H 4.581693 6.841634 5.921470 7.089542 6.700855 46 H 4.598290 5.573132 4.474358 6.004433 3.824916 47 H 2.675034 8.954896 7.711470 9.130712 8.194656 48 H 2.675932 8.049130 6.686564 8.339439 6.087615 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818032 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946949 6.144639 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419371 7.185846 4.509529 5.359264 4.685712 43 H 6.815907 5.592987 6.665688 8.345515 9.351620 44 H 7.263748 8.337789 3.666704 4.672413 7.145972 45 H 8.002542 6.731888 7.467779 9.319656 11.188632 46 H 5.531327 4.935317 4.372065 6.015901 9.490373 47 H 9.736088 8.529789 8.827678 10.759599 13.291320 48 H 7.849280 7.213610 6.441325 8.084053 11.919396 41 42 43 44 45 41 H 0.000000 42 H 6.242422 0.000000 43 H 10.483950 7.607975 0.000000 44 H 5.816724 4.166479 9.292092 0.000000 45 H 11.664034 9.214909 2.259812 10.086298 0.000000 46 H 8.483750 7.969216 4.792890 7.401220 4.297257 47 H 13.212226 11.100675 4.707229 11.247433 2.453507 48 H 10.526896 10.113368 6.344821 8.934513 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740147 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886553237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3035 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002400 -0.000001682 2 9 0.000000331 -0.000001903 -0.000000383 3 9 -0.000000155 0.000001225 0.000000291 4 8 -0.000000358 0.000001230 0.000000588 5 7 0.000000462 -0.000001084 0.000002362 6 7 0.000000213 0.000000076 -0.000001294 7 7 -0.000000584 0.000000318 0.000003450 8 7 -0.000000143 -0.000000555 0.000004259 9 7 -0.000000249 0.000001931 -0.000000563 10 6 0.000000032 0.000000168 0.000000053 11 6 0.000000069 -0.000000310 -0.000001324 12 6 0.000000102 -0.000000988 0.000001277 13 6 0.000000005 0.000000348 0.000000239 14 6 -0.000000065 0.000000907 -0.000002288 15 6 0.000000134 -0.000001234 -0.000001392 16 6 0.000000040 -0.000000581 -0.000000089 17 6 -0.000000327 0.000001643 0.000000450 18 6 0.000000258 -0.000001061 -0.000001316 19 6 0.000000188 -0.000000367 0.000000053 20 6 -0.000000320 0.000002002 0.000000493 21 6 0.000000318 -0.000001558 0.000003393 22 6 0.000000498 -0.000002457 -0.000001861 23 6 -0.000000346 0.000000945 0.000000147 24 6 0.000000060 -0.000000394 -0.000001229 25 6 0.000000008 0.000000410 0.000004329 26 6 0.000000073 -0.000001210 -0.000001441 27 6 -0.000000128 0.000000913 -0.000000660 28 6 0.000000245 -0.000000605 -0.000001114 29 6 -0.000000477 0.000001550 -0.000000776 30 6 -0.000000220 0.000000769 -0.000000828 31 6 -0.000000119 0.000001446 -0.000000738 32 1 0.000000228 -0.000001053 -0.000001670 33 1 0.000000191 -0.000001231 0.000001196 34 1 0.000000392 -0.000002070 0.000000850 35 1 -0.000000240 0.000001690 -0.000002051 36 1 -0.000000179 0.000001302 -0.000002300 37 1 -0.000000007 0.000000582 -0.000003344 38 1 -0.000000271 0.000001173 0.000001584 39 1 -0.000000471 0.000002449 0.000000657 40 1 0.000000174 -0.000001144 -0.000000292 41 1 -0.000000562 0.000002980 0.000000735 42 1 0.000000346 -0.000002513 0.000003143 43 1 0.000000578 -0.000003186 -0.000001876 44 1 -0.000000347 0.000001045 0.000005158 45 1 0.000000471 -0.000002191 -0.000001833 46 1 -0.000000233 0.000001526 -0.000000588 47 1 0.000000280 -0.000001140 -0.000001493 48 1 -0.000000430 0.000002608 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000066 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 3.46D-11 DEPred=-4.75D-12 R=-7.28D+00 Trust test=-7.28D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.42128849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25650 0.74350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 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2.05014 0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 -0.00000 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D98 -0.00240 -0.00000 -0.00000 0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 -0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 -0.00000 0.00000 0.01134 D103 0.00402 -0.00000 0.00000 -0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 -0.00000 0.00000 -3.13082 D105 3.13781 -0.00000 -0.00000 0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 -0.00000 0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 0.00000 -0.00000 3.13288 D112 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.877776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718968 2.571739 2 9 0 -3.568843 -1.114866 1.743984 3 9 0 -7.012119 -1.112372 -1.424074 4 8 0 -0.871095 0.270607 -1.266945 5 7 0 -2.118242 2.042418 0.710876 6 7 0 1.546817 -1.022800 0.238438 7 7 0 -1.809856 2.736456 -0.406745 8 7 0 -3.471551 3.764279 0.718445 9 7 0 8.643701 0.965880 -1.664657 10 6 0 -1.558202 -0.216471 -0.142144 11 6 0 -0.888704 -1.568577 0.262969 12 6 0 -1.428080 0.804229 1.013338 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805902 -2.525828 -0.929192 15 6 0 0.475537 -1.388873 0.874222 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518008 -0.261960 -1.770235 18 6 0 2.648906 -0.973437 1.062966 19 6 0 -5.305007 -1.120567 0.183591 20 6 0 -4.850697 -0.475126 -2.109714 21 6 0 -3.110338 2.667032 1.364986 22 6 0 2.401548 -1.319452 2.369135 23 6 0 -5.723649 -0.901298 -1.120644 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651651 3.756995 -0.358241 26 6 0 5.123771 -0.594179 1.256822 27 6 0 4.009812 -0.135917 -0.835952 28 6 0 6.332513 -0.201123 0.706604 29 6 0 5.213776 0.258852 -1.397569 30 6 0 6.385035 0.229467 -0.627708 31 6 0 7.630006 0.635309 -1.199667 32 1 0 -1.532181 -2.011897 1.029111 33 1 0 -0.368554 1.026911 1.163415 34 1 0 -1.846966 0.412239 1.940025 35 1 0 -0.149326 -2.116091 -1.698028 36 1 0 -1.796411 -2.689599 -1.361301 37 1 0 -0.407167 -3.491257 -0.606825 38 1 0 -1.060915 1.227207 -1.329412 39 1 0 -2.812356 0.062960 -2.526414 40 1 0 -5.990989 -1.455106 0.952552 41 1 0 -5.211083 -0.316738 -3.119858 42 1 0 -3.525289 2.297379 2.292389 43 1 0 3.084629 -1.357244 3.205625 44 1 0 -2.664881 4.518215 -1.126256 45 1 0 5.105344 -0.931691 2.287812 46 1 0 3.098885 -0.115099 -1.423483 47 1 0 7.238917 -0.227648 1.301965 48 1 0 5.253814 0.591393 -2.429459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082219 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128159 4.801188 7 N 5.938625 4.748932 6.550724 2.775181 1.351247 8 N 7.163057 4.986708 6.395916 4.786428 2.190048 9 N 9.353604 12.848912 15.794990 9.548451 11.073460 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965212 3.828397 6.106279 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136475 5.195811 6.602812 25 C 7.080386 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561682 7.726348 27 C 4.975406 8.065383 11.080718 4.916733 6.685123 28 C 6.079799 9.997396 13.544348 7.483942 8.743498 29 C 6.293330 9.428194 12.302580 6.086284 7.834867 30 C 6.767833 10.320456 13.487715 7.284348 8.796835 31 C 8.192769 11.710782 14.747765 8.509187 10.032870 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281920 3.894370 7.443695 2.594455 2.073030 34 H 3.417231 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530436 5.193519 36 H 4.784080 3.906928 5.449329 3.102891 5.175855 37 H 3.818352 4.601057 7.067699 3.847415 5.940174 38 H 5.212758 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871474 3.456308 6.131597 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697114 44 H 8.014280 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056886 7.969457 46 H 4.904954 7.449226 10.160067 3.991743 6.035626 47 H 6.779533 10.853119 14.536370 8.521728 9.646709 48 H 7.116723 9.907987 12.424440 6.242503 8.143364 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952018 2.254707 0.000000 9 N 7.611990 10.676803 12.660551 0.000000 10 C 3.230503 2.975420 4.499766 10.382428 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576103 2.428145 3.608965 10.422982 1.547222 13 C 4.672471 3.426077 4.412437 11.827505 1.535093 14 C 3.026176 5.382612 7.027507 10.100887 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926489 2.578010 17 C 5.501463 3.710444 4.733528 12.223989 2.548253 18 C 1.377274 5.983637 7.747558 6.865744 4.441288 19 C 6.852740 5.238436 5.244935 14.224476 3.868080 20 C 6.836808 4.739312 5.279496 13.578415 3.844316 21 C 6.047566 2.198887 1.323798 12.256839 3.604879 22 C 2.314830 6.472389 7.941184 7.775519 4.816919 23 C 7.397401 5.390797 5.497436 14.498381 4.333290 24 C 2.453697 6.695432 8.589955 5.395712 5.549991 25 C 6.389804 1.323809 1.353345 11.708203 4.126834 26 C 3.743717 7.869928 9.652231 4.833087 6.837289 27 C 2.829703 6.504097 8.578956 4.834629 5.611651 28 C 4.878240 8.727376 10.575643 3.510892 7.936245 29 C 4.214943 7.513432 9.602106 3.512208 6.903746 30 C 5.072153 8.572633 10.557429 2.592131 7.970548 31 C 6.467045 9.703326 11.692484 1.163215 9.288006 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953903 2.732270 4.161703 9.445764 2.160033 34 H 4.058632 3.303134 3.920167 11.106500 2.194103 35 H 2.796800 5.288855 7.173233 9.317563 2.830947 36 H 4.063811 5.509395 6.984553 11.065735 2.767571 37 H 3.259725 6.386860 7.986839 10.144126 3.502147 38 H 3.784303 1.920953 4.054827 9.713921 1.934193 39 H 5.275004 3.556063 4.966227 11.523850 2.708455 40 H 7.583889 6.074435 5.800375 15.062706 4.730981 41 H 7.579307 5.315198 5.866280 13.989917 4.713850 42 H 6.400668 3.228130 2.152204 12.865279 4.014452 43 H 3.358708 7.332365 8.683292 7.747247 5.836505 44 H 7.092506 2.103195 2.149898 11.865622 4.960894 45 H 4.107475 8.278643 9.903443 5.634071 7.128750 46 H 2.448432 5.767223 7.925154 5.654349 4.831207 47 H 5.844943 9.673980 11.445091 3.492674 8.914868 48 H 4.844081 7.654286 9.803494 3.495211 7.231045 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584132 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567729 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171471 6.703848 8.343154 6.608399 4.731173 27 C 5.220690 5.820173 7.063424 5.376938 4.121370 28 C 7.362929 7.831451 9.446999 7.683557 5.978546 29 C 6.583096 7.086901 8.333324 6.649086 5.506991 30 C 7.545432 8.004258 9.448407 7.706628 6.308485 31 C 8.919913 9.326031 10.747599 9.012796 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879196 8.610632 6.916156 4.862342 46 H 4.567011 5.222707 6.218390 4.615550 3.712668 47 H 8.302760 8.732978 10.430686 8.659030 6.875661 48 H 7.045933 7.519698 8.582962 6.977680 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820053 4.534111 4.997553 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270600 9.173231 25 C 4.905292 4.346988 7.245186 5.578933 5.080779 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120316 7.586622 2.481812 9.422040 8.958021 28 C 10.327250 10.157322 3.780532 11.685495 11.535637 29 C 9.441330 8.755237 3.761825 10.726027 10.116299 30 C 10.472350 9.980838 4.273642 11.795671 11.354931 31 C 11.817827 11.198610 5.702537 13.126731 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142318 3.846124 37 H 4.537178 4.632409 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801581 7.094392 4.392810 5.368612 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538812 45 H 9.254311 9.553978 2.745192 10.622562 10.893551 46 H 7.358398 6.627600 2.668642 8.615048 7.987264 47 H 11.258209 11.187092 4.656342 12.625295 12.564218 48 H 9.781289 8.837853 4.629392 11.011245 10.165670 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073532 8.852810 0.000000 24 C 7.808005 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932283 0.000000 26 C 8.857073 3.028821 11.109149 1.403415 9.055293 27 C 7.962235 3.776222 9.767657 1.402980 7.730334 28 C 9.890764 4.412160 12.213932 2.425587 9.875009 29 C 9.095159 4.958601 11.002268 2.426154 8.670764 30 C 10.003732 5.219998 12.171353 2.803583 9.704522 31 C 11.227660 6.625271 13.442006 4.232498 10.778005 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645039 3.870572 34 H 2.647805 4.607902 5.110944 6.047223 4.137262 35 H 6.405303 4.866561 5.734298 4.896559 6.523021 36 H 6.152442 5.780685 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357781 7.591881 38 H 3.678724 5.670394 5.129835 5.621460 3.142203 39 H 4.691798 7.284385 3.373665 7.428690 4.286338 40 H 5.045817 8.512332 2.162479 9.984708 6.327350 41 H 5.781854 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943684 5.168473 8.197934 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223119 8.494810 1.081424 45 H 9.016643 2.732670 11.352779 2.165018 9.442264 46 H 7.353249 4.039888 8.862671 2.146716 7.014023 47 H 10.746638 5.072575 13.204202 3.408813 10.791524 48 H 9.416216 5.900276 11.155528 3.409577 8.763980 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140965 8.076901 7.520174 8.393513 33 H 5.727328 4.951740 6.827960 6.189585 7.032424 34 H 7.076073 6.504488 8.294662 7.811347 8.625108 35 H 6.233210 4.686437 7.173813 5.873117 7.024607 36 H 7.689881 6.364708 8.749180 7.605091 8.717521 37 H 6.515943 5.551622 7.614024 6.803205 7.744561 38 H 6.946682 5.273887 7.800530 6.349339 7.545200 39 H 8.816281 7.031300 9.703132 8.107494 9.392806 40 H 11.152205 10.244756 12.389579 11.576161 12.589717 41 H 11.226821 9.501254 12.161817 10.581837 11.873462 42 H 9.178221 8.513823 10.292399 9.702713 10.536495 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616586 8.142282 10.323983 8.960414 10.027107 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349519 3.256750 0.000000 34 H 9.986012 2.608694 1.779508 0.000000 35 H 8.266594 3.059483 4.256099 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776284 37 H 9.054069 2.475975 4.852740 4.878191 1.774342 38 H 8.712020 4.034416 2.594931 3.459951 3.484898 39 H 10.541858 4.311106 4.529482 4.582908 3.539239 40 H 13.947523 4.494090 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806673 4.913065 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666829 5.390124 5.922848 44 H 11.003047 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921482 7.089550 6.700843 46 H 4.598290 5.573135 4.474300 6.004391 3.824947 47 H 2.675034 8.954895 7.711467 9.130708 8.194651 48 H 2.675932 8.049134 6.686512 8.339398 6.087642 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818030 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359269 4.685721 43 H 6.815904 5.592981 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002531 6.731871 7.467791 9.319661 11.188633 46 H 5.531351 4.935359 4.372021 6.015890 9.490362 47 H 9.736085 8.529785 8.827681 10.759601 13.291319 48 H 7.849302 7.213649 6.441286 8.084042 11.919386 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816732 4.166479 9.292098 0.000000 45 H 11.664036 9.214920 2.259816 10.086314 0.000000 46 H 8.483744 7.969155 4.792887 7.401145 4.297256 47 H 13.212228 11.100667 4.707230 11.247430 2.453508 48 H 10.526890 10.113302 6.344818 8.934428 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890127846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1314 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000506 -0.000002603 -0.000001794 2 9 0.000000355 -0.000001883 -0.000000370 3 9 -0.000000237 0.000001220 0.000000261 4 8 -0.000000224 0.000001211 0.000000514 5 7 -0.000000062 -0.000000792 0.000002712 6 7 0.000000046 -0.000000249 -0.000001223 7 7 -0.000000033 0.000000337 0.000003071 8 7 0.000000073 -0.000000986 0.000004615 9 7 -0.000000371 0.000001882 -0.000000519 10 6 -0.000000028 0.000000054 0.000000170 11 6 0.000000089 -0.000000318 -0.000001323 12 6 0.000000197 -0.000001119 0.000001150 13 6 -0.000000088 0.000000380 0.000000175 14 6 -0.000000099 0.000000895 -0.000002314 15 6 0.000000240 -0.000000864 -0.000001406 16 6 0.000000100 -0.000000603 -0.000000098 17 6 -0.000000307 0.000001669 0.000000494 18 6 0.000000179 -0.000001009 -0.000001446 19 6 0.000000080 -0.000000354 -0.000000056 20 6 -0.000000384 0.000001972 0.000000507 21 6 0.000000155 -0.000001411 0.000003305 22 6 0.000000475 -0.000002353 -0.000001631 23 6 -0.000000169 0.000000949 0.000000249 24 6 0.000000146 -0.000000412 -0.000001191 25 6 -0.000000243 0.000000344 0.000004382 26 6 0.000000284 -0.000001134 -0.000001458 27 6 -0.000000160 0.000000935 -0.000000818 28 6 0.000000119 -0.000000557 -0.000001282 29 6 -0.000000242 0.000001529 -0.000000617 30 6 -0.000000152 0.000000775 -0.000000838 31 6 -0.000000179 0.000001424 -0.000000707 32 1 0.000000254 -0.000001103 -0.000001659 33 1 0.000000199 -0.000001198 0.000001195 34 1 0.000000347 -0.000002023 0.000000837 35 1 -0.000000257 0.000001687 -0.000002015 36 1 -0.000000172 0.000001304 -0.000002292 37 1 -0.000000016 0.000000585 -0.000003361 38 1 -0.000000287 0.000001320 0.000001523 39 1 -0.000000466 0.000002456 0.000000671 40 1 0.000000220 -0.000001151 -0.000000275 41 1 -0.000000570 0.000002986 0.000000729 42 1 0.000000390 -0.000002417 0.000003002 43 1 0.000000648 -0.000003170 -0.000001837 44 1 -0.000000321 0.000001036 0.000005137 45 1 0.000000444 -0.000002179 -0.000001791 46 1 -0.000000264 0.000001493 -0.000000603 47 1 0.000000247 -0.000001124 -0.000001481 48 1 -0.000000463 0.000002568 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005137 RMS 0.000001399 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 0.000000022 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -8.19D-12 DEPred=-1.88D-11 R= 4.36D-01 Trust test= 4.36D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-8.52322384D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68989 0.31011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 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1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 -0.00000 0.00000 0.00000 1.92308 A58 2.10643 0.00000 -0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 -0.00000 0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 -0.00000 0.00000 -0.00000 2.12281 A68 2.15773 0.00000 -0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A71 2.07213 0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 -0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.385090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571739 2 9 0 -3.568843 -1.114869 1.743982 3 9 0 -7.012118 -1.112373 -1.424077 4 8 0 -0.871095 0.270610 -1.266943 5 7 0 -2.118245 2.042417 0.710880 6 7 0 1.546817 -1.022799 0.238438 7 7 0 -1.809858 2.736458 -0.406740 8 7 0 -3.471556 3.764277 0.718451 9 7 0 8.643704 0.965871 -1.664660 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262968 12 6 0 -1.428082 0.804229 1.013340 13 6 0 -3.036805 -0.461679 -0.473976 14 6 0 -0.805901 -2.525826 -0.929194 15 6 0 0.475537 -1.388871 0.874222 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518008 -0.261958 -1.770235 18 6 0 2.648907 -0.973436 1.062965 19 6 0 -5.305006 -1.120569 0.183589 20 6 0 -4.850696 -0.475124 -2.109715 21 6 0 -3.110342 2.667029 1.364989 22 6 0 2.401548 -1.319449 2.369135 23 6 0 -5.723649 -0.901298 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756996 -0.358235 26 6 0 5.123770 -0.594169 1.256824 27 6 0 4.009815 -0.135929 -0.835956 28 6 0 6.332512 -0.201115 0.706606 29 6 0 5.213780 0.258839 -1.397573 30 6 0 6.385036 0.229463 -0.627709 31 6 0 7.630009 0.635303 -1.199669 32 1 0 -1.532180 -2.011897 1.029110 33 1 0 -0.368556 1.026912 1.163418 34 1 0 -1.846967 0.412237 1.940026 35 1 0 -0.149325 -2.116087 -1.698030 36 1 0 -1.796410 -2.689596 -1.361304 37 1 0 -0.407165 -3.491254 -0.606829 38 1 0 -1.060916 1.227210 -1.329409 39 1 0 -2.812355 0.062965 -2.526413 40 1 0 -5.990989 -1.455109 0.952549 41 1 0 -5.211082 -0.316734 -3.119859 42 1 0 -3.525293 2.297374 2.292392 43 1 0 3.084629 -1.357241 3.205625 44 1 0 -2.664885 4.518217 -1.126249 45 1 0 5.105342 -0.931671 2.287818 46 1 0 3.098889 -0.115118 -1.423490 47 1 0 7.238915 -0.227632 1.301970 48 1 0 5.253819 0.591371 -2.429467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082216 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801191 7 N 5.938623 4.748932 6.550724 2.775182 1.351247 8 N 7.163055 4.986707 6.395914 4.786428 2.190048 9 N 9.353604 12.848915 15.794991 9.548453 11.073467 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828396 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634914 11.136476 5.195811 6.602815 25 C 7.080384 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561680 7.726346 27 C 4.975406 8.065386 11.080719 4.916737 6.685133 28 C 6.079799 9.997396 13.544348 7.483942 8.743498 29 C 6.293331 9.428197 12.302581 6.086288 7.834878 30 C 6.767833 10.320458 13.487715 7.284350 8.796841 31 C 8.192770 11.710784 14.747766 8.509189 10.032877 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594454 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941211 2.530437 5.193520 36 H 4.784081 3.906927 5.449328 3.102891 5.175855 37 H 3.818354 4.601056 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456307 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014277 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693147 12.674528 7.056883 7.969450 46 H 4.904955 7.449230 10.160068 3.991750 6.035642 47 H 6.779534 10.853119 14.536369 8.521726 9.646706 48 H 7.116723 9.907991 12.424442 6.242509 8.143380 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611990 10.676811 12.660561 0.000000 10 C 3.230504 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422988 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578010 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441289 19 C 6.852741 5.238436 5.244934 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047569 2.198887 1.323798 12.256847 3.604879 22 C 2.314830 6.472388 7.941183 7.775519 4.816918 23 C 7.397401 5.390797 5.497434 14.498382 4.333290 24 C 2.453697 6.695435 8.589959 5.395712 5.549992 25 C 6.389806 1.323809 1.353345 11.708213 4.126834 26 C 3.743718 7.869925 9.652229 4.833087 6.837288 27 C 2.829703 6.504108 8.578968 4.834629 5.611655 28 C 4.878240 8.727375 10.575644 3.510892 7.936245 29 C 4.214943 7.513444 9.602120 3.512208 6.903750 30 C 5.072153 8.572639 10.557437 2.592131 7.970550 31 C 6.467045 9.703333 11.692494 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445770 2.160033 34 H 4.058634 3.303134 3.920167 11.106505 2.194103 35 H 2.796799 5.288855 7.173233 9.317561 2.830947 36 H 4.063810 5.509396 6.984552 11.065733 2.767571 37 H 3.259723 6.386860 7.986838 10.144122 3.502147 38 H 3.784304 1.920953 4.054827 9.713925 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074435 5.800374 15.062708 4.730981 41 H 7.579307 5.315198 5.866278 13.989917 4.713850 42 H 6.400671 3.228130 2.152204 12.865288 4.014451 43 H 3.358708 7.332364 8.683291 7.747247 5.836505 44 H 7.092508 2.103195 2.149898 11.865632 4.960894 45 H 4.107476 8.278635 9.903435 5.634071 7.128747 46 H 2.448431 5.767241 7.925173 5.654349 4.831213 47 H 5.844943 9.673976 11.445087 3.492674 8.914867 48 H 4.844081 7.654303 9.803514 3.495211 7.231050 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567731 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171471 6.703847 8.343154 6.608401 4.731173 27 C 5.220689 5.820181 7.063427 5.376934 4.121370 28 C 7.362929 7.831451 9.446999 7.683558 5.978547 29 C 6.583096 7.086909 8.333327 6.649082 5.506990 30 C 7.545432 8.004262 9.448408 7.706626 6.308485 31 C 8.919913 9.326036 10.747601 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879191 8.610631 6.916161 4.862343 46 H 4.567010 5.222720 6.218395 4.615542 3.712668 47 H 8.302761 8.732976 10.430685 8.659032 6.875661 48 H 7.045932 7.519709 8.582966 6.977674 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173231 25 C 4.905292 4.346987 7.245187 5.578932 5.080778 26 C 9.131362 9.162629 2.511249 10.497062 10.527950 27 C 8.120318 7.586624 2.481812 9.422042 8.958023 28 C 10.327250 10.157322 3.780532 11.685495 11.535636 29 C 9.441333 8.755239 3.761825 10.726029 10.116300 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126732 12.563010 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471772 5.749704 34 H 2.893094 4.124676 4.785625 4.170444 5.119590 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094394 4.392808 5.368611 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362532 5.538811 45 H 9.254309 9.553976 2.745193 10.622561 10.893550 46 H 7.358402 6.627603 2.668642 8.615051 7.987266 47 H 11.258208 11.187091 4.656342 12.625295 12.564217 48 H 9.781293 8.837856 4.629392 11.011248 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808008 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631884 7.932287 0.000000 26 C 8.857072 3.028821 11.109148 1.403415 9.055290 27 C 7.962247 3.776222 9.767658 1.402980 7.730346 28 C 9.890765 4.412160 12.213932 2.425587 9.875008 29 C 9.095171 4.958602 11.002270 2.426154 8.670778 30 C 10.003739 5.219999 12.171354 2.803583 9.704529 31 C 11.227668 6.625271 13.442007 4.232498 10.778014 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645042 3.870572 34 H 2.647805 4.607902 5.110944 6.047225 4.137262 35 H 6.405303 4.866561 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286337 40 H 5.045816 8.512332 2.162479 9.984709 6.327350 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197938 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223119 8.494813 1.081424 45 H 9.016636 2.732670 11.352778 2.165018 9.442255 46 H 7.353266 4.039889 8.862673 2.146716 7.014042 47 H 10.746635 5.072575 13.204202 3.408813 10.791520 48 H 9.416233 5.900276 11.155531 3.409577 8.764000 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727326 4.951750 6.827960 6.189595 7.032430 34 H 7.076072 6.504496 8.294662 7.811354 8.625112 35 H 6.233212 4.686432 7.173814 5.873112 7.024605 36 H 7.689883 6.364704 8.749181 7.605087 8.717519 37 H 6.515945 5.551614 7.614025 6.803198 7.744558 38 H 6.946680 5.273893 7.800529 6.349346 7.545203 39 H 8.816280 7.031302 9.703131 8.107496 9.392806 40 H 11.152205 10.244758 12.389580 11.576163 12.589718 41 H 11.226820 9.501255 12.161816 10.581838 11.873462 42 H 9.178219 8.513834 10.292400 9.702725 10.536502 43 H 2.922020 4.322262 4.257989 5.323010 5.301394 44 H 9.616583 8.142295 10.323983 8.960428 10.027115 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349525 3.256750 0.000000 34 H 9.986016 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054066 2.475975 4.852740 4.878191 1.774342 38 H 8.712024 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798434 6.603174 6.119731 5.557036 42 H 11.806682 4.913064 3.585198 2.548466 6.840999 43 H 6.636062 5.145942 4.666827 5.390124 5.922849 44 H 11.003056 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921476 7.089545 6.700847 46 H 4.598290 5.573134 4.474315 6.004402 3.824938 47 H 2.675034 8.954896 7.711464 9.130707 8.194654 48 H 2.675932 8.049133 6.686525 8.339408 6.087634 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946955 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665693 8.345518 9.351619 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002535 6.731878 7.467786 9.319659 11.188632 46 H 5.531344 4.935347 4.372033 6.015893 9.490365 47 H 9.736087 8.529788 8.827678 10.759600 13.291319 48 H 7.849296 7.213638 6.441296 8.084045 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214913 2.259814 10.086305 0.000000 46 H 8.483746 7.969171 4.792888 7.401165 4.297256 47 H 13.212227 11.100665 4.707230 11.247425 2.453508 48 H 10.526892 10.113318 6.344819 8.934449 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889333314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2308 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1638 1443. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000474 -0.000002613 -0.000001786 2 9 0.000000358 -0.000001875 -0.000000372 3 9 -0.000000248 0.000001220 0.000000259 4 8 -0.000000204 0.000001174 0.000000511 5 7 -0.000000264 -0.000000851 0.000003030 6 7 -0.000000026 -0.000000246 -0.000001186 7 7 0.000000125 0.000000316 0.000002846 8 7 0.000000202 -0.000001217 0.000004701 9 7 -0.000000456 0.000001867 -0.000000477 10 6 -0.000000044 0.000000015 0.000000169 11 6 0.000000097 -0.000000320 -0.000001306 12 6 0.000000239 -0.000001191 0.000001125 13 6 -0.000000105 0.000000388 0.000000198 14 6 -0.000000098 0.000000909 -0.000002310 15 6 0.000000329 -0.000000844 -0.000001452 16 6 0.000000089 -0.000000598 -0.000000131 17 6 -0.000000291 0.000001659 0.000000513 18 6 0.000000115 -0.000001006 -0.000001568 19 6 0.000000103 -0.000000344 -0.000000050 20 6 -0.000000386 0.000001972 0.000000497 21 6 0.000000114 -0.000001241 0.000003218 22 6 0.000000476 -0.000002376 -0.000001561 23 6 -0.000000165 0.000000947 0.000000280 24 6 0.000000191 -0.000000415 -0.000001155 25 6 -0.000000424 0.000000534 0.000004437 26 6 0.000000307 -0.000001154 -0.000001458 27 6 -0.000000203 0.000000949 -0.000000827 28 6 0.000000093 -0.000000611 -0.000001187 29 6 -0.000000321 0.000001561 -0.000000675 30 6 -0.000000251 0.000000739 -0.000000761 31 6 0.000000110 0.000001513 -0.000000846 32 1 0.000000255 -0.000001095 -0.000001667 33 1 0.000000216 -0.000001182 0.000001193 34 1 0.000000348 -0.000002009 0.000000825 35 1 -0.000000262 0.000001680 -0.000002011 36 1 -0.000000169 0.000001303 -0.000002293 37 1 -0.000000018 0.000000586 -0.000003363 38 1 -0.000000298 0.000001351 0.000001523 39 1 -0.000000464 0.000002452 0.000000661 40 1 0.000000219 -0.000001145 -0.000000281 41 1 -0.000000572 0.000002984 0.000000719 42 1 0.000000449 -0.000002398 0.000002913 43 1 0.000000671 -0.000003174 -0.000001808 44 1 -0.000000298 0.000001016 0.000005121 45 1 0.000000446 -0.000002204 -0.000001807 46 1 -0.000000274 0.000001513 -0.000000597 47 1 0.000000270 -0.000001141 -0.000001494 48 1 -0.000000455 0.000002604 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005121 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000052 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -4.82D-11 DEPred=-2.39D-12 R= 2.02D+01 Trust test= 2.02D+01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.48934304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.604615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718996 2.571739 2 9 0 -3.568841 -1.114840 1.743997 3 9 0 -7.012129 -1.112363 -1.424049 4 8 0 -0.871096 0.270576 -1.266961 5 7 0 -2.118218 2.042418 0.710848 6 7 0 1.546809 -1.022805 0.238442 7 7 0 -1.809835 2.736441 -0.406784 8 7 0 -3.471508 3.764295 0.718411 9 7 0 8.643679 0.965949 -1.664631 10 6 0 -1.558200 -0.216484 -0.142151 11 6 0 -0.888710 -1.568591 0.262974 12 6 0 -1.428064 0.804227 1.013319 13 6 0 -3.036807 -0.461687 -0.473973 14 6 0 -0.805912 -2.525853 -0.929178 15 6 0 0.475532 -1.388889 0.874226 16 6 0 -3.968700 -0.894925 0.470502 17 6 0 -3.518013 -0.261982 -1.770233 18 6 0 2.648900 -0.973451 1.062967 19 6 0 -5.305011 -1.120548 0.183611 20 6 0 -4.850705 -0.475142 -2.109705 21 6 0 -3.110300 2.667052 1.364959 22 6 0 2.401547 -1.319480 2.369134 23 6 0 -5.723657 -0.901294 -1.120626 24 6 0 3.943661 -0.566211 0.497778 25 6 0 -2.651617 3.756992 -0.358283 26 6 0 5.123774 -0.594244 1.256805 27 6 0 4.009788 -0.135838 -0.835923 28 6 0 6.332513 -0.201170 0.706593 29 6 0 5.213749 0.258950 -1.397534 30 6 0 6.385019 0.229503 -0.627693 31 6 0 7.629987 0.635363 -1.199646 32 1 0 -1.532190 -2.011899 1.029121 33 1 0 -0.368535 1.026902 1.163387 34 1 0 -1.846947 0.412250 1.940012 35 1 0 -0.149333 -2.116127 -1.698017 36 1 0 -1.796423 -2.689622 -1.361287 37 1 0 -0.407184 -3.491281 -0.606802 38 1 0 -1.060911 1.227176 -1.329437 39 1 0 -2.812361 0.062923 -2.526419 40 1 0 -5.990994 -1.455071 0.952579 41 1 0 -5.211093 -0.316765 -3.119850 42 1 0 -3.525246 2.297413 2.292370 43 1 0 3.084629 -1.357274 3.205623 44 1 0 -2.664845 4.518203 -1.126307 45 1 0 5.105359 -0.931824 2.287774 46 1 0 3.098852 -0.114972 -1.423438 47 1 0 7.238926 -0.227745 1.301938 48 1 0 5.253775 0.591554 -2.429405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437280 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617040 4.273532 6.296783 0.000000 5 N 5.082237 3.624912 6.201676 2.933678 0.000000 6 N 2.562475 5.333389 8.719364 3.128153 4.801164 7 N 5.938646 4.748930 6.550724 2.775181 1.351247 8 N 7.163075 4.986709 6.395931 4.786431 2.190048 9 N 9.353603 12.848894 15.794986 9.548436 11.073397 10 C 3.865686 2.899530 5.673729 1.405182 2.478683 11 C 2.834329 3.095548 6.367923 2.392393 3.840790 12 C 3.678681 2.966418 6.387163 2.407213 1.449454 13 C 5.018527 2.372564 4.138744 2.419781 2.918587 14 C 3.914535 4.095192 6.384354 2.817510 5.028015 15 C 1.750721 4.145908 7.837320 3.025213 4.304428 16 C 5.229351 1.352789 3.591526 3.737957 3.479947 17 C 6.259282 3.616596 3.612733 2.746464 3.664076 18 C 2.538467 6.256524 9.976975 4.400744 5.651979 19 C 6.534989 2.334335 2.344971 4.868160 4.520839 20 C 7.403647 4.111375 2.355404 4.135649 4.664773 21 C 5.965228 3.828399 6.106292 4.205251 1.342482 22 C 1.712683 6.006514 10.151277 5.143895 5.872014 23 C 7.496052 3.590946 1.340439 4.994200 5.001892 24 C 3.979872 7.634902 11.136472 5.195806 6.602781 25 C 7.080406 5.384759 6.622729 4.018836 2.089813 26 C 4.705028 8.721808 12.439274 6.561690 7.726351 27 C 4.975405 8.065361 11.080710 4.916706 6.685039 28 C 6.079799 9.997390 13.544348 7.483946 8.743486 29 C 6.293330 9.428170 12.302572 6.086257 7.834779 30 C 6.767831 10.320440 13.487711 7.284336 8.796783 31 C 8.192768 11.710764 14.747761 8.509173 10.032811 32 H 2.768923 2.337458 6.070991 3.304350 4.108797 33 H 3.281942 3.894371 7.443696 2.594454 2.073030 34 H 3.417243 2.309836 6.349838 3.355151 2.059583 35 H 4.381165 4.954096 6.941222 2.530435 5.193519 36 H 4.784073 3.906941 5.449337 3.102885 5.175857 37 H 3.818335 4.601065 7.067703 3.847414 5.940174 38 H 5.212774 4.606598 6.395263 0.977250 2.438294 39 H 6.468854 4.493978 4.498285 2.323330 3.857478 40 H 6.936273 2.570783 2.609314 5.841024 5.223912 41 H 8.359246 5.195278 2.598547 4.755390 5.459475 42 H 5.871486 3.456311 6.131614 4.880719 2.132127 43 H 2.447495 6.816436 11.110282 6.188834 6.697121 44 H 8.014300 6.386472 7.119747 4.612988 3.131046 45 H 4.436512 8.693154 12.674530 7.056906 7.969496 46 H 4.904953 7.449195 10.160055 3.991694 6.035505 47 H 6.779533 10.853118 14.536372 8.521738 9.646718 48 H 7.116722 9.907957 12.424430 6.242463 8.143247 6 7 8 9 10 6 N 0.000000 7 N 5.080877 0.000000 8 N 6.951992 2.254707 0.000000 9 N 7.611991 10.676740 12.660465 0.000000 10 C 3.230493 2.975420 4.499769 10.382410 0.000000 11 C 2.496044 4.453128 5.942890 10.050174 1.562221 12 C 3.576080 2.428146 3.608966 10.422935 1.547222 13 C 4.672464 3.426077 4.412445 11.827492 1.535093 14 C 3.026184 5.382611 7.027511 10.100909 2.553142 15 C 1.298411 4.886945 6.492974 8.871848 2.558050 16 C 5.521870 4.314760 4.692227 12.926475 2.578010 17 C 5.501459 3.710446 4.733542 12.223981 2.548252 18 C 1.377274 5.983626 7.747538 6.865744 4.441283 19 C 6.852736 5.238434 5.244944 14.224466 3.868080 20 C 6.836805 4.739314 5.279512 13.578410 3.844315 21 C 6.047541 2.198886 1.323797 12.256761 3.604883 22 C 2.314830 6.472399 7.941185 7.775517 4.816923 23 C 7.397398 5.390797 5.497450 14.498375 4.333290 24 C 2.453698 6.695405 8.589917 5.395712 5.549981 25 C 6.389782 1.323810 1.353345 11.708124 4.126837 26 C 3.743716 7.869938 9.652233 4.833087 6.837291 27 C 2.829706 6.504010 8.578856 4.834630 5.611623 28 C 4.878239 8.727370 10.575626 3.510892 7.936242 29 C 4.214945 7.513340 9.601997 3.512209 6.903717 30 C 5.072153 8.572582 10.557361 2.592131 7.970532 31 C 6.467046 9.703267 11.692405 1.163215 9.287988 32 H 3.329221 4.968465 6.100977 10.939479 2.143844 33 H 2.953873 2.732272 4.161702 9.445708 2.160033 34 H 4.058608 3.303135 3.920168 11.106452 2.194102 35 H 2.796807 5.288853 7.173237 9.317584 2.830948 36 H 4.063817 5.509393 6.984561 11.065755 2.767571 37 H 3.259740 6.386859 7.986843 10.144163 3.502147 38 H 3.784291 1.920952 4.054828 9.713890 1.934192 39 H 5.275000 3.556067 4.966241 11.523844 2.708454 40 H 7.583885 6.074433 5.800382 15.062695 4.730982 41 H 7.579304 5.315200 5.866299 13.989915 4.713849 42 H 6.400641 3.228129 2.152204 12.865201 4.014454 43 H 3.358708 7.332378 8.683296 7.747243 5.836510 44 H 7.092485 2.103195 2.149898 11.865539 4.960896 45 H 4.107471 8.278690 9.903488 5.634071 7.128763 46 H 2.448437 5.767091 7.925014 5.654350 4.831162 47 H 5.844941 9.673996 11.445098 3.492674 8.914872 48 H 4.844085 7.654157 9.803346 3.495211 7.231006 11 12 13 14 15 11 C 0.000000 12 C 2.546406 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073253 0.000000 15 C 1.505682 2.907367 3.874773 2.487378 0.000000 16 C 3.159625 3.104287 1.395763 3.823906 4.489787 17 C 3.571329 3.640446 1.397044 3.631526 4.920516 18 C 3.675441 4.447948 5.911967 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843043 5.827832 20 C 4.745802 4.806717 2.442544 4.686086 6.173133 21 C 4.908208 2.534499 3.629887 6.126951 5.435960 22 C 3.914557 4.584134 6.196351 4.756258 2.439078 23 C 5.073099 5.090642 2.798316 5.182669 6.530476 24 C 4.940821 5.567702 7.048557 5.332433 3.584192 25 C 5.644079 3.478101 4.237807 6.573179 6.146399 26 C 6.171468 6.703849 8.343156 6.608390 4.731171 27 C 5.220693 5.820107 7.063404 5.376973 4.121372 28 C 7.362927 7.831440 9.446997 7.683555 5.978545 29 C 6.583099 7.086834 8.333304 6.649121 5.506992 30 C 7.545433 8.004217 9.448395 7.706644 6.308485 31 C 8.919915 9.325986 10.747587 9.012816 7.719117 32 H 1.094335 2.818095 2.631791 2.150944 2.107862 33 H 2.796052 1.093026 3.466486 4.146348 2.575288 34 H 2.766659 1.089895 2.829639 4.236562 3.126325 35 H 2.166094 4.185088 3.545837 1.090911 2.745135 36 H 2.172297 4.240451 2.699921 1.093000 3.442557 37 H 2.164513 4.703018 4.013851 1.093143 2.718949 38 H 3.222070 2.408773 2.736466 3.782917 3.749744 39 H 3.760716 3.872409 2.130288 3.644006 4.947967 40 H 5.149926 5.091999 3.427693 5.618955 6.467339 41 H 5.629703 5.714107 3.427708 5.393026 7.031343 42 H 5.100564 2.874674 3.937495 6.406016 5.621937 43 H 4.948865 5.462846 7.198159 5.796418 3.499114 44 H 6.491056 4.461080 5.036189 7.287882 6.982681 45 H 6.358785 6.879224 8.610641 6.916128 4.862337 46 H 4.567017 5.222612 6.218360 4.615607 3.712671 47 H 8.302758 8.732982 10.430689 8.659019 6.875659 48 H 7.045939 7.519611 8.582935 6.977730 6.137404 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644533 6.823784 0.000000 19 C 1.385258 2.783524 8.003724 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771549 4.309861 6.820033 4.534121 4.997567 22 C 6.660713 7.300264 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652918 1.387217 1.386336 24 C 7.919233 7.804678 1.470268 9.270594 9.173229 25 C 4.905295 4.346998 7.245172 5.578937 5.080789 26 C 9.131361 9.162633 2.511249 10.497061 10.527953 27 C 8.120297 7.586608 2.481812 9.422026 8.958012 28 C 10.327246 10.157323 3.780532 11.685492 11.535638 29 C 9.441311 8.755223 3.761825 10.726012 10.116289 30 C 10.472338 9.980831 4.273641 11.795662 11.354927 31 C 11.817814 11.198603 5.702537 13.126721 12.563005 32 H 2.737931 3.852543 4.308252 3.967817 4.819376 33 H 4.139408 4.492946 3.621658 5.471773 5.749705 34 H 2.893095 4.124678 4.785605 4.170446 5.119593 35 H 4.558659 3.845916 4.093758 5.577877 4.996520 36 H 3.360830 3.004088 5.346321 4.142329 3.846126 37 H 4.537185 4.632408 4.297354 5.498530 5.576799 38 H 4.024715 2.906758 4.932449 5.080700 4.227203 39 H 3.352034 1.084124 6.616883 3.867579 2.148956 40 H 2.153099 3.866886 8.654011 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702280 4.801594 7.094368 4.392822 5.368628 43 H 7.579189 8.339886 2.219944 8.920463 9.591683 44 H 5.792390 4.898235 7.949029 6.362536 5.538822 45 H 9.254317 9.553986 2.745191 10.622566 10.893556 46 H 7.358371 6.627577 2.668642 8.615027 7.987248 47 H 11.258210 11.187097 4.656342 12.625296 12.564222 48 H 9.781264 8.837833 4.629392 11.011226 10.165656 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073544 8.852809 0.000000 24 C 7.807967 2.539193 9.807575 0.000000 25 C 2.089958 7.664452 5.631893 7.932251 0.000000 26 C 8.857072 3.028822 11.109149 1.403415 9.055300 27 C 7.962143 3.776220 9.767646 1.402980 7.730237 28 C 9.890746 4.412159 12.213931 2.425587 9.874998 29 C 9.095060 4.958599 11.002258 2.426154 8.670658 30 C 10.003669 5.219997 12.171347 2.803582 9.704460 31 C 11.227588 6.625269 13.442000 4.232498 10.777933 32 H 4.949324 4.213000 4.839757 5.688346 6.038055 33 H 3.201250 3.825270 6.132861 4.645005 3.870572 34 H 2.647807 4.607899 5.110947 6.047195 4.137264 35 H 6.405306 4.866555 5.734307 4.896566 6.523023 36 H 6.152450 5.780681 4.321944 6.396370 6.579984 37 H 7.008548 4.632698 5.936070 5.357797 7.591884 38 H 3.678724 5.670405 5.129833 5.621449 3.142205 39 H 4.691810 7.284388 3.373665 7.428688 4.286350 40 H 5.045825 8.512330 2.162479 9.984702 6.327353 41 H 5.781869 9.438573 2.145062 9.846775 5.547312 42 H 1.081159 6.943679 5.168489 8.197894 3.149533 43 H 7.613172 1.080622 9.823963 2.948921 8.471225 44 H 3.135538 8.483217 6.223126 8.494779 1.081424 45 H 9.016681 2.732672 11.352783 2.165017 9.442313 46 H 7.353121 4.039885 8.862655 2.146716 7.013882 47 H 10.746641 5.072576 13.204205 3.408813 10.791538 48 H 9.416084 5.900273 11.155514 3.409578 8.763832 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789028 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809070 6.140970 8.076900 7.520179 8.393516 33 H 5.727329 4.951658 6.827947 6.189504 7.032375 34 H 7.076069 6.504426 8.294647 7.811283 8.625066 35 H 6.233198 4.686474 7.173809 5.873153 7.024623 36 H 7.689872 6.364738 8.749178 7.605123 8.717535 37 H 6.515931 5.551679 7.614024 6.803262 7.744591 38 H 6.946693 5.273836 7.800532 6.349287 7.545174 39 H 8.816285 7.031287 9.703135 8.107480 9.392800 40 H 11.152203 10.244742 12.389576 11.576146 12.589707 41 H 11.226824 9.501247 12.161820 10.581831 11.873460 42 H 9.178214 8.513733 10.292376 9.702616 10.536430 43 H 2.922022 4.322258 4.257989 5.323005 5.301390 44 H 9.616596 8.142183 10.323975 8.960304 10.027044 45 H 1.084986 3.404607 2.130703 3.874427 3.389123 46 H 3.393187 1.084165 3.873116 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409599 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793921 0.000000 33 H 8.349466 3.256752 0.000000 34 H 9.985966 2.608696 1.779508 0.000000 35 H 8.266614 3.059483 4.256092 4.744454 0.000000 36 H 9.996942 2.498635 4.714381 4.530203 1.776285 37 H 9.054103 2.475975 4.852736 4.878189 1.774342 38 H 8.711991 4.034415 2.594931 3.459950 3.484896 39 H 10.541852 4.311101 4.529483 4.582910 3.539241 40 H 13.947513 4.494090 6.149527 4.651348 6.448849 41 H 13.018720 5.798428 6.603176 6.119734 5.557042 42 H 11.806600 4.913069 3.585195 2.548467 6.841002 43 H 6.636059 5.145942 4.666837 5.390123 5.922842 44 H 11.002972 6.969290 4.764968 5.189424 7.118215 45 H 4.581694 6.841624 5.921517 7.089572 6.700813 46 H 4.598290 5.573143 4.474183 6.004306 3.825013 47 H 2.675034 8.954893 7.711472 9.130708 8.194638 48 H 2.675932 8.049142 6.686408 8.339317 6.087696 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985386 4.818029 0.000000 39 H 3.156923 4.701295 2.419882 0.000000 40 H 4.946970 6.144652 6.058694 4.950903 0.000000 41 H 4.514750 6.282555 4.776332 2.500048 4.299844 42 H 6.419389 7.185853 4.509528 5.359280 4.685733 43 H 6.815899 5.592972 6.665707 8.345523 9.351615 44 H 7.263753 8.337791 3.666705 4.672429 7.145980 45 H 8.002505 6.731829 7.467822 9.319670 11.188636 46 H 5.531401 4.935448 4.371935 6.015866 9.490343 47 H 9.736073 8.529769 8.827696 10.759608 13.291319 48 H 7.849348 7.213729 6.441211 8.084022 11.919367 41 42 43 44 45 41 H 0.000000 42 H 6.242446 0.000000 43 H 10.483953 7.607970 0.000000 44 H 5.816744 4.166479 9.292109 0.000000 45 H 11.664042 9.214951 2.259823 10.086367 0.000000 46 H 8.483732 7.969034 4.792882 7.401000 4.297256 47 H 13.212233 11.100665 4.707232 11.247447 2.453509 48 H 10.526881 10.113176 6.344813 8.934270 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740136 0.0625204 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3896814785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3278 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000002952 -0.000001989 2 9 0.000000400 -0.000001844 -0.000000368 3 9 -0.000000318 0.000001227 0.000000235 4 8 -0.000000087 0.000001397 0.000000402 5 7 0.000000231 -0.000000342 0.000001813 6 7 0.000000201 -0.000000684 -0.000001128 7 7 -0.000000008 0.000000509 0.000003393 8 7 -0.000000014 -0.000000378 0.000004528 9 7 -0.000000322 0.000001902 -0.000000565 10 6 -0.000000039 0.000000078 0.000000349 11 6 0.000000105 -0.000000258 -0.000001417 12 6 0.000000130 -0.000001017 0.000001044 13 6 -0.000000106 0.000000372 0.000000089 14 6 -0.000000158 0.000000847 -0.000002353 15 6 -0.000000036 -0.000000375 -0.000001287 16 6 0.000000261 -0.000000696 0.000000088 17 6 -0.000000377 0.000001736 0.000000392 18 6 0.000000452 -0.000000962 -0.000001093 19 6 -0.000000232 -0.000000343 -0.000000276 20 6 -0.000000482 0.000001917 0.000000548 21 6 0.000000090 -0.000001793 0.000003517 22 6 0.000000531 -0.000002043 -0.000001771 23 6 0.000000063 0.000000971 0.000000288 24 6 0.000000009 -0.000000459 -0.000001310 25 6 0.000000026 -0.000000679 0.000004428 26 6 0.000000162 -0.000001089 -0.000001567 27 6 -0.000000129 0.000000875 -0.000000687 28 6 0.000000033 -0.000000535 -0.000001349 29 6 -0.000000213 0.000001479 -0.000000423 30 6 0.000000000 0.000000861 -0.000001022 31 6 -0.000000408 0.000001325 -0.000000576 32 1 0.000000252 -0.000001219 -0.000001597 33 1 0.000000106 -0.000001214 0.000001185 34 1 0.000000264 -0.000002015 0.000000921 35 1 -0.000000262 0.000001706 -0.000001982 36 1 -0.000000193 0.000001303 -0.000002292 37 1 -0.000000012 0.000000549 -0.000003378 38 1 -0.000000242 0.000001364 0.000001414 39 1 -0.000000464 0.000002445 0.000000724 40 1 0.000000286 -0.000001162 -0.000000213 41 1 -0.000000557 0.000002984 0.000000771 42 1 0.000000145 -0.000002431 0.000003380 43 1 0.000000599 -0.000003142 -0.000001950 44 1 -0.000000375 0.000001051 0.000005194 45 1 0.000000473 -0.000002184 -0.000001749 46 1 -0.000000216 0.000001489 -0.000000620 47 1 0.000000277 -0.000001124 -0.000001446 48 1 -0.000000471 0.000002553 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005194 RMS 0.000001407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000108 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= 2.68D-11 DEPred=-1.60D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.45596965D-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: 0.32660 0.67340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 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0.00000 0.00554 D25 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 -0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 -0.00000 -0.00000 -0.00001 -0.91718 D31 1.25163 -0.00000 -0.00000 -0.00000 -0.00001 1.25163 D32 -2.98316 -0.00000 -0.00000 -0.00000 -0.00001 -2.98316 D33 -2.98740 -0.00000 -0.00000 -0.00000 -0.00001 -2.98740 D34 -0.81859 -0.00000 -0.00000 -0.00000 -0.00001 -0.81859 D35 1.22981 -0.00000 -0.00000 -0.00000 -0.00001 1.22980 D36 1.17902 0.00000 -0.00000 -0.00000 -0.00001 1.17901 D37 -2.93536 0.00000 -0.00000 -0.00000 -0.00000 -2.93536 D38 -0.88696 0.00000 -0.00000 -0.00000 -0.00001 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.098672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718966 2.571741 2 9 0 -3.568842 -1.114861 1.743985 3 9 0 -7.012119 -1.112373 -1.424072 4 8 0 -0.871095 0.270604 -1.266947 5 7 0 -2.118242 2.042418 0.710872 6 7 0 1.546816 -1.022800 0.238439 7 7 0 -1.809856 2.736455 -0.406750 8 7 0 -3.471551 3.764279 0.718440 9 7 0 8.643700 0.965884 -1.664655 10 6 0 -1.558201 -0.216472 -0.142144 11 6 0 -0.888704 -1.568578 0.262971 12 6 0 -1.428079 0.804230 1.013335 13 6 0 -3.036805 -0.461681 -0.473976 14 6 0 -0.805902 -2.525831 -0.929188 15 6 0 0.475537 -1.388873 0.874224 16 6 0 -3.968699 -0.894935 0.470492 17 6 0 -3.518008 -0.261964 -1.770235 18 6 0 2.648906 -0.973437 1.062966 19 6 0 -5.305007 -1.120564 0.183594 20 6 0 -4.850697 -0.475130 -2.109713 21 6 0 -3.110337 2.667033 1.364981 22 6 0 2.401548 -1.319451 2.369136 23 6 0 -5.723649 -0.901299 -1.120642 24 6 0 3.943669 -0.566211 0.497775 25 6 0 -2.651652 3.756994 -0.358247 26 6 0 5.123773 -0.594196 1.256817 27 6 0 4.009808 -0.135900 -0.835946 28 6 0 6.332516 -0.201139 0.706600 29 6 0 5.213773 0.258871 -1.397562 30 6 0 6.385034 0.229470 -0.627706 31 6 0 7.630006 0.635313 -1.199665 32 1 0 -1.532181 -2.011896 1.029114 33 1 0 -0.368552 1.026913 1.163411 34 1 0 -1.846964 0.412241 1.940023 35 1 0 -0.149326 -2.116095 -1.698026 36 1 0 -1.796412 -2.689601 -1.361298 37 1 0 -0.407169 -3.491259 -0.606820 38 1 0 -1.060915 1.227204 -1.329415 39 1 0 -2.812356 0.062954 -2.526415 40 1 0 -5.990990 -1.455101 0.952556 41 1 0 -5.211084 -0.316744 -3.119858 42 1 0 -3.525287 2.297382 2.292386 43 1 0 3.084629 -1.357240 3.205626 44 1 0 -2.664883 4.518212 -1.126264 45 1 0 5.105349 -0.931723 2.287802 46 1 0 3.098879 -0.115069 -1.423473 47 1 0 7.238922 -0.227677 1.301957 48 1 0 5.253808 0.591426 -2.429448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617028 4.273531 6.296785 0.000000 5 N 5.082220 3.624911 6.201672 2.933679 0.000000 6 N 2.562475 5.333396 8.719366 3.128159 4.801188 7 N 5.938627 4.748930 6.550722 2.775182 1.351247 8 N 7.163058 4.986704 6.395914 4.786429 2.190048 9 N 9.353604 12.848912 15.794990 9.548451 11.073457 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678665 2.966417 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095184 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479945 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965213 3.828394 6.106278 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872010 23 C 7.496051 3.590946 1.340439 4.994201 5.001887 24 C 3.979873 7.634912 11.136475 5.195811 6.602811 25 C 7.080388 5.384756 6.622718 4.018835 2.089812 26 C 4.705028 8.721811 12.439275 6.561685 7.726356 27 C 4.975406 8.065380 11.080717 4.916729 6.685111 28 C 6.079799 9.997397 13.544349 7.483945 8.743504 29 C 6.293330 9.428191 12.302579 6.086280 7.834856 30 C 6.767832 10.320455 13.487715 7.284348 8.796833 31 C 8.192769 11.710781 14.747766 8.509186 10.032867 32 H 2.768924 2.337456 6.070995 3.304351 4.108796 33 H 3.281922 3.894370 7.443695 2.594454 2.073030 34 H 3.417230 2.309835 6.349836 3.355151 2.059582 35 H 4.381173 4.954089 6.941213 2.530437 5.193520 36 H 4.784080 3.906930 5.449330 3.102890 5.175855 37 H 3.818351 4.601058 7.067699 3.847416 5.940174 38 H 5.212759 4.606599 6.395265 0.977250 2.438296 39 H 6.468849 4.493978 4.498285 2.323332 3.857473 40 H 6.936274 2.570782 2.609315 5.841025 5.223909 41 H 8.359244 5.195278 2.598547 4.755393 5.459470 42 H 5.871474 3.456305 6.131597 4.880719 2.132127 43 H 2.447495 6.816438 11.110283 6.188824 6.697114 44 H 8.014281 6.386469 7.119737 4.612987 3.131045 45 H 4.436513 8.693151 12.674529 7.056891 7.969473 46 H 4.904954 7.449221 10.160064 3.991734 6.035605 47 H 6.779533 10.853122 14.536371 8.521732 9.646721 48 H 7.116723 9.907983 12.424439 6.242497 8.143347 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952017 2.254707 0.000000 9 N 7.611990 10.676801 12.660548 0.000000 10 C 3.230502 2.975420 4.499766 10.382427 0.000000 11 C 2.496044 4.453128 5.942887 10.050173 1.562221 12 C 3.576102 2.428145 3.608965 10.422979 1.547222 13 C 4.672470 3.426076 4.412437 11.827505 1.535093 14 C 3.026176 5.382613 7.027506 10.100890 2.553142 15 C 1.298411 4.886946 6.492976 8.871848 2.558050 16 C 5.521875 4.314760 4.692218 12.926489 2.578010 17 C 5.501463 3.710444 4.733529 12.223989 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852740 5.238434 5.244932 14.224476 3.868080 20 C 6.836808 4.739312 5.279496 13.578416 3.844316 21 C 6.047566 2.198887 1.323797 12.256835 3.604879 22 C 2.314830 6.472391 7.941184 7.775518 4.816919 23 C 7.397401 5.390795 5.497434 14.498381 4.333290 24 C 2.453698 6.695433 8.589955 5.395712 5.549990 25 C 6.389804 1.323810 1.353345 11.708201 4.126835 26 C 3.743717 7.869937 9.652241 4.833087 6.837291 27 C 2.829704 6.504085 8.578942 4.834629 5.611647 28 C 4.878239 8.727384 10.575652 3.510892 7.936247 29 C 4.214944 7.513421 9.602094 3.512209 6.903742 30 C 5.072153 8.572632 10.557427 2.592131 7.970547 31 C 6.467045 9.703325 11.692482 1.163215 9.288005 32 H 3.329220 4.968465 6.100973 10.939476 2.143845 33 H 2.953902 2.732270 4.161703 9.445760 2.160033 34 H 4.058630 3.303134 3.920167 11.106496 2.194103 35 H 2.796800 5.288856 7.173234 9.317565 2.830948 36 H 4.063811 5.509395 6.984552 11.065737 2.767571 37 H 3.259725 6.386860 7.986839 10.144130 3.502147 38 H 3.784303 1.920954 4.054828 9.713920 1.934193 39 H 5.275004 3.556064 4.966229 11.523851 2.708455 40 H 7.583889 6.074433 5.800371 15.062706 4.730981 41 H 7.579307 5.315198 5.866281 13.989918 4.713850 42 H 6.400667 3.228130 2.152204 12.865275 4.014452 43 H 3.358708 7.332366 8.683292 7.747246 5.836505 44 H 7.092506 2.103195 2.149898 11.865621 4.960894 45 H 4.107474 8.278660 9.903462 5.634071 7.128754 46 H 2.448434 5.767200 7.925130 5.654350 4.831199 47 H 5.844943 9.673993 11.445105 3.492675 8.914871 48 H 4.844082 7.654267 9.803473 3.495211 7.231039 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534499 3.629879 6.126947 5.435964 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567727 7.048564 5.332426 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171470 6.703853 8.343156 6.608395 4.731173 27 C 5.220691 5.820163 7.063421 5.376944 4.121371 28 C 7.362929 7.831455 9.447001 7.683554 5.978546 29 C 6.583097 7.086892 8.333321 6.649092 5.506991 30 C 7.545432 8.004255 9.448406 7.706629 6.308485 31 C 8.919914 9.326028 10.747599 9.012798 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466486 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236561 3.126331 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699916 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749742 39 H 3.760718 3.872408 2.130288 3.644008 4.947967 40 H 5.149924 5.091997 3.427693 5.618946 6.467340 41 H 5.629705 5.714105 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937486 6.406011 5.621943 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358790 6.879207 8.610636 6.916148 4.862341 46 H 4.567013 5.222691 6.218385 4.615562 3.712669 47 H 8.302760 8.732985 10.430689 8.659025 6.875661 48 H 7.045934 7.519684 8.582958 6.977690 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771540 4.309850 6.820053 4.534109 4.997554 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173231 25 C 4.905290 4.346988 7.245187 5.578930 5.080778 26 C 9.131363 9.162631 2.511249 10.497063 10.527952 27 C 8.120313 7.586620 2.481812 9.422038 8.958020 28 C 10.327251 10.157324 3.780532 11.685496 11.535638 29 C 9.441328 8.755236 3.761825 10.726025 10.116298 30 C 10.472350 9.980838 4.273642 11.795671 11.354931 31 C 11.817827 11.198610 5.702537 13.126731 12.563010 32 H 2.737933 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621677 5.471771 5.749704 34 H 2.893094 4.124677 4.785622 4.170444 5.119591 35 H 4.558652 3.845911 4.093757 5.577868 4.996513 36 H 3.360820 3.004088 5.346319 4.142319 3.846124 37 H 4.537179 4.632408 4.297349 5.498524 5.576798 38 H 4.024717 2.906759 4.932452 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702270 4.801582 7.094391 4.392808 5.368613 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792386 4.898225 7.949044 6.362530 5.538811 45 H 9.254313 9.553980 2.745192 10.622564 10.893553 46 H 7.358393 6.627595 2.668642 8.615044 7.987261 47 H 11.258211 11.187094 4.656342 12.625297 12.564220 48 H 9.781286 8.837850 4.629392 11.011243 10.165668 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808004 2.539193 9.807579 0.000000 25 C 2.089958 7.664447 5.631883 7.932284 0.000000 26 C 8.857082 3.028821 11.109150 1.403415 9.055304 27 C 7.962223 3.776221 9.767655 1.402980 7.730321 28 C 9.890771 4.412160 12.213933 2.425587 9.875018 29 C 9.095147 4.958601 11.002267 2.426154 8.670752 30 C 10.003729 5.219998 12.171353 2.803583 9.704521 31 C 11.227657 6.625271 13.442006 4.232498 10.778004 32 H 4.949319 4.213000 4.839760 5.688345 6.038052 33 H 3.201251 3.825265 6.132859 4.645037 3.870572 34 H 2.647805 4.607901 5.110944 6.047221 4.137262 35 H 6.405304 4.866560 5.734299 4.896559 6.523022 36 H 6.152441 5.780685 4.321937 6.396364 6.579980 37 H 7.008544 4.632706 5.936066 5.357782 7.591882 38 H 3.678724 5.670396 5.129834 5.621461 3.142204 39 H 4.691800 7.284385 3.373665 7.428690 4.286340 40 H 5.045815 8.512332 2.162479 9.984708 6.327347 41 H 5.781855 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943684 5.168473 8.197932 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471216 44 H 3.135537 8.483210 6.223117 8.494811 1.081424 45 H 9.016660 2.732670 11.352781 2.165017 9.442283 46 H 7.353227 4.039888 8.862668 2.146716 7.013999 47 H 10.746650 5.072576 13.204204 3.408813 10.791539 48 H 9.416197 5.900275 11.155527 3.409578 8.763960 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809072 6.140966 8.076900 7.520175 8.393514 33 H 5.727335 4.951728 6.827965 6.189574 7.032421 34 H 7.076077 6.504479 8.294664 7.811338 8.625104 35 H 6.233205 4.686443 7.173810 5.873123 7.024608 36 H 7.689877 6.364714 8.749178 7.605097 8.717522 37 H 6.515937 5.551632 7.614020 6.803215 7.744564 38 H 6.946688 5.273879 7.800535 6.349332 7.545199 39 H 8.816282 7.031298 9.703134 8.107492 9.392806 40 H 11.152206 10.244754 12.389580 11.576159 12.589717 41 H 11.226822 9.501253 12.161818 10.581837 11.873463 42 H 9.178228 8.513811 10.292404 9.702701 10.536492 43 H 2.922020 4.322260 4.257989 5.323008 5.301392 44 H 9.616598 8.142269 10.323994 8.960402 10.027107 45 H 1.084986 3.404607 2.130702 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349516 3.256751 0.000000 34 H 9.986008 2.608694 1.779508 0.000000 35 H 8.266596 3.059483 4.256099 4.744456 0.000000 36 H 9.996926 2.498634 4.714384 4.530199 1.776284 37 H 9.054073 2.475975 4.852740 4.878190 1.774342 38 H 8.712019 4.034417 2.594931 3.459952 3.484898 39 H 10.541858 4.311106 4.529482 4.582909 3.539239 40 H 13.947523 4.494091 6.149525 4.651345 6.448839 41 H 13.018723 5.798433 6.603174 6.119732 5.557037 42 H 11.806670 4.913064 3.585198 2.548467 6.840999 43 H 6.636061 5.145942 4.666829 5.390123 5.922848 44 H 11.003046 6.969288 4.764967 5.189422 7.118214 45 H 4.581694 6.841629 5.921496 7.089559 6.700834 46 H 4.598290 5.573137 4.474279 6.004376 3.824960 47 H 2.675034 8.954894 7.711476 9.130714 8.194646 48 H 2.675932 8.049136 6.686496 8.339385 6.087652 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818031 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946958 6.144644 6.058695 4.950903 0.000000 41 H 4.514750 6.282555 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509529 5.359270 4.685719 43 H 6.815904 5.592981 6.665695 8.345519 9.351618 44 H 7.263750 8.337789 3.666704 4.672419 7.145975 45 H 8.002523 6.731858 7.467801 9.319663 11.188635 46 H 5.531361 4.935378 4.372006 6.015885 9.490359 47 H 9.736080 8.529777 8.827689 10.759604 13.291321 48 H 7.849311 7.213664 6.441274 8.084039 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242431 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816731 4.166479 9.292099 0.000000 45 H 11.664038 9.214935 2.259818 10.086335 0.000000 46 H 8.483742 7.969134 4.792886 7.401121 4.297256 47 H 13.212230 11.100678 4.707230 11.247447 2.453508 48 H 10.526889 10.113284 6.344817 8.934406 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890803371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2541 2085. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000541 -0.000002593 -0.000001768 2 9 0.000000347 -0.000001878 -0.000000403 3 9 -0.000000254 0.000001218 0.000000257 4 8 -0.000000262 0.000001275 0.000000547 5 7 0.000000160 -0.000000819 0.000002467 6 7 0.000000068 -0.000000199 -0.000001208 7 7 -0.000000257 0.000000296 0.000003343 8 7 -0.000000015 -0.000000696 0.000004442 9 7 -0.000000275 0.000001927 -0.000000557 10 6 -0.000000032 0.000000092 0.000000144 11 6 0.000000082 -0.000000294 -0.000001308 12 6 0.000000131 -0.000001022 0.000001163 13 6 -0.000000088 0.000000351 0.000000213 14 6 -0.000000104 0.000000891 -0.000002294 15 6 0.000000197 -0.000000911 -0.000001446 16 6 0.000000159 -0.000000597 -0.000000093 17 6 -0.000000309 0.000001664 0.000000496 18 6 0.000000233 -0.000001030 -0.000001352 19 6 0.000000076 -0.000000356 -0.000000040 20 6 -0.000000359 0.000001983 0.000000489 21 6 0.000000298 -0.000001608 0.000003344 22 6 0.000000474 -0.000002350 -0.000001724 23 6 -0.000000180 0.000000953 0.000000234 24 6 0.000000084 -0.000000420 -0.000001226 25 6 -0.000000147 0.000000276 0.000004342 26 6 0.000000289 -0.000001142 -0.000001468 27 6 -0.000000116 0.000000948 -0.000000799 28 6 0.000000170 -0.000000529 -0.000001386 29 6 -0.000000197 0.000001543 -0.000000578 30 6 -0.000000079 0.000000796 -0.000000857 31 6 -0.000000444 0.000001331 -0.000000595 32 1 0.000000250 -0.000001101 -0.000001669 33 1 0.000000172 -0.000001215 0.000001193 34 1 0.000000360 -0.000002038 0.000000855 35 1 -0.000000245 0.000001692 -0.000002033 36 1 -0.000000177 0.000001300 -0.000002298 37 1 -0.000000008 0.000000573 -0.000003364 38 1 -0.000000267 0.000001243 0.000001520 39 1 -0.000000476 0.000002447 0.000000673 40 1 0.000000211 -0.000001149 -0.000000268 41 1 -0.000000566 0.000002981 0.000000739 42 1 0.000000337 -0.000002449 0.000003113 43 1 0.000000627 -0.000003172 -0.000001854 44 1 -0.000000340 0.000001046 0.000005152 45 1 0.000000447 -0.000002199 -0.000001788 46 1 -0.000000263 0.000001506 -0.000000596 47 1 0.000000218 -0.000001142 -0.000001491 48 1 -0.000000473 0.000002576 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001400 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 0.000000025 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 4.59D-11 DEPred=-4.10D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.09773493D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82294 0.17706 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 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10540 A29 2.02891 0.00000 -0.00000 0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 -0.00000 -0.00000 0.00000 -0.00000 2.10875 A38 2.19251 0.00000 -0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 0.00000 2.05537 A44 2.09332 -0.00000 -0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 -0.00000 0.00000 -0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 -0.00000 0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 -0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 -0.00000 0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 -0.00000 0.00000 1.92764 A55 2.14421 0.00000 -0.00000 0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A62 2.12860 -0.00000 -0.00000 0.00000 -0.00000 2.12860 A63 2.12595 0.00000 -0.00000 0.00000 -0.00000 2.12595 A64 2.08507 0.00000 -0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 0.00000 -0.00000 0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11010 -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 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.597674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718972 2.571740 2 9 0 -3.568842 -1.114859 1.743987 3 9 0 -7.012121 -1.112372 -1.424068 4 8 0 -0.871095 0.270599 -1.266949 5 7 0 -2.118237 2.042418 0.710868 6 7 0 1.546815 -1.022801 0.238440 7 7 0 -1.809851 2.736453 -0.406756 8 7 0 -3.471543 3.764283 0.718433 9 7 0 8.643696 0.965897 -1.664651 10 6 0 -1.558201 -0.216474 -0.142145 11 6 0 -0.888706 -1.568580 0.262972 12 6 0 -1.428077 0.804230 1.013333 13 6 0 -3.036806 -0.461682 -0.473975 14 6 0 -0.805904 -2.525835 -0.929186 15 6 0 0.475536 -1.388875 0.874224 16 6 0 -3.968699 -0.894934 0.470494 17 6 0 -3.518009 -0.261967 -1.770235 18 6 0 2.648905 -0.973440 1.062967 19 6 0 -5.305007 -1.120563 0.183596 20 6 0 -4.850699 -0.475132 -2.109712 21 6 0 -3.110331 2.667038 1.364977 22 6 0 2.401548 -1.319456 2.369136 23 6 0 -5.723651 -0.901298 -1.120639 24 6 0 3.943668 -0.566211 0.497775 25 6 0 -2.651644 3.756994 -0.358254 26 6 0 5.123774 -0.594205 1.256815 27 6 0 4.009804 -0.135889 -0.835942 28 6 0 6.332515 -0.201145 0.706598 29 6 0 5.213768 0.258885 -1.397557 30 6 0 6.385031 0.229476 -0.627704 31 6 0 7.630002 0.635322 -1.199662 32 1 0 -1.532183 -2.011896 1.029116 33 1 0 -0.368550 1.026911 1.163408 34 1 0 -1.846962 0.412243 1.940022 35 1 0 -0.149328 -2.116100 -1.698024 36 1 0 -1.796414 -2.689605 -1.361295 37 1 0 -0.407171 -3.491263 -0.606817 38 1 0 -1.060914 1.227199 -1.329419 39 1 0 -2.812357 0.062949 -2.526415 40 1 0 -5.990990 -1.455097 0.952559 41 1 0 -5.211085 -0.316748 -3.119856 42 1 0 -3.525280 2.297389 2.292382 43 1 0 3.084630 -1.357247 3.205626 44 1 0 -2.664874 4.518211 -1.126272 45 1 0 5.105352 -0.931742 2.287797 46 1 0 3.098874 -0.115052 -1.423467 47 1 0 7.238923 -0.227689 1.301953 48 1 0 5.253802 0.591449 -2.429440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617030 4.273531 6.296785 0.000000 5 N 5.082224 3.624912 6.201673 2.933678 0.000000 6 N 2.562475 5.333394 8.719366 3.128157 4.801184 7 N 5.938631 4.748931 6.550724 2.775181 1.351247 8 N 7.163063 4.986707 6.395918 4.786429 2.190048 9 N 9.353603 12.848908 15.794989 9.548447 11.073445 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678669 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914542 4.095184 6.384349 2.817512 5.028015 15 C 1.750722 4.145909 7.837321 3.025209 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259280 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256530 9.976977 4.400743 5.651993 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965217 3.828397 6.106281 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143888 5.872012 23 C 7.496052 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634911 11.136475 5.195810 6.602806 25 C 7.080392 5.384758 6.622721 4.018834 2.089812 26 C 4.705028 8.721811 12.439275 6.561685 7.726355 27 C 4.975405 8.065377 11.080715 4.916724 6.685098 28 C 6.079799 9.997396 13.544349 7.483945 8.743501 29 C 6.293330 9.428187 12.302577 6.086276 7.834842 30 C 6.767832 10.320453 13.487714 7.284345 8.796824 31 C 8.192769 11.710778 14.747764 8.509183 10.032857 32 H 2.768924 2.337456 6.070994 3.304351 4.108797 33 H 3.281926 3.894370 7.443695 2.594454 2.073030 34 H 3.417235 2.309835 6.349836 3.355151 2.059583 35 H 4.381172 4.954090 6.941214 2.530436 5.193519 36 H 4.784079 3.906931 5.449330 3.102890 5.175855 37 H 3.818348 4.601058 7.067700 3.847415 5.940174 38 H 5.212762 4.606600 6.395265 0.977250 2.438295 39 H 6.468851 4.493978 4.498285 2.323332 3.857473 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459471 42 H 5.871479 3.456308 6.131601 4.880719 2.132128 43 H 2.447495 6.816438 11.110283 6.188826 6.697116 44 H 8.014285 6.386471 7.119740 4.612986 3.131045 45 H 4.436513 8.693152 12.674530 7.056894 7.969477 46 H 4.904954 7.449216 10.160062 3.991726 6.035587 47 H 6.779533 10.853121 14.536371 8.521733 9.646720 48 H 7.116722 9.907978 12.424437 6.242490 8.143329 6 7 8 9 10 6 N 0.000000 7 N 5.080893 0.000000 8 N 6.952013 2.254707 0.000000 9 N 7.611990 10.676789 12.660532 0.000000 10 C 3.230501 2.975420 4.499766 10.382424 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576099 2.428145 3.608965 10.422972 1.547222 13 C 4.672469 3.426077 4.412439 11.827502 1.535093 14 C 3.026177 5.382612 7.027507 10.100893 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521874 4.314761 4.692222 12.926486 2.578010 17 C 5.501462 3.710444 4.733531 12.223987 2.548253 18 C 1.377274 5.983636 7.747555 6.865744 4.441287 19 C 6.852739 5.238435 5.244937 14.224474 3.868080 20 C 6.836808 4.739313 5.279499 13.578414 3.844316 21 C 6.047562 2.198887 1.323798 12.256821 3.604880 22 C 2.314830 6.472393 7.941185 7.775518 4.816920 23 C 7.397400 5.390796 5.497438 14.498380 4.333290 24 C 2.453697 6.695427 8.589948 5.395712 5.549989 25 C 6.389800 1.323809 1.353345 11.708185 4.126835 26 C 3.743717 7.869937 9.652240 4.833087 6.837292 27 C 2.829704 6.504071 8.578927 4.834629 5.611643 28 C 4.878239 8.727380 10.575647 3.510892 7.936246 29 C 4.214944 7.513405 9.602076 3.512208 6.903738 30 C 5.072153 8.572622 10.557414 2.592131 7.970544 31 C 6.467045 9.703313 11.692467 1.163215 9.288002 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953897 2.732270 4.161703 9.445751 2.160033 34 H 4.058627 3.303134 3.920167 11.106489 2.194103 35 H 2.796801 5.288854 7.173234 9.317568 2.830948 36 H 4.063812 5.509394 6.984554 11.065740 2.767571 37 H 3.259728 6.386860 7.986840 10.144135 3.502147 38 H 3.784301 1.920953 4.054827 9.713913 1.934193 39 H 5.275003 3.556064 4.966230 11.523849 2.708455 40 H 7.583888 6.074434 5.800376 15.062703 4.730981 41 H 7.579306 5.315198 5.866284 13.989916 4.713850 42 H 6.400663 3.228130 2.152204 12.865262 4.014452 43 H 3.358708 7.332368 8.683294 7.747245 5.836507 44 H 7.092502 2.103195 2.149898 11.865603 4.960894 45 H 4.107473 8.278665 9.903467 5.634071 7.128756 46 H 2.448434 5.767180 7.925109 5.654349 4.831193 47 H 5.844942 9.673993 11.445104 3.492674 8.914871 48 H 4.844083 7.654246 9.803449 3.495211 7.231033 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823900 4.489788 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447961 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629881 6.126948 5.435964 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940820 5.567724 7.048563 5.332427 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171470 6.703853 8.343156 6.608394 4.731172 27 C 5.220691 5.820154 7.063418 5.376949 4.121371 28 C 7.362928 7.831453 9.447000 7.683554 5.978546 29 C 6.583097 7.086882 8.333318 6.649097 5.506991 30 C 7.545432 8.004249 9.448404 7.706632 6.308485 31 C 8.919914 9.326021 10.747596 9.012801 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126331 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782919 3.749742 39 H 3.760718 3.872408 2.130288 3.644008 4.947967 40 H 5.149924 5.091997 3.427693 5.618947 6.467339 41 H 5.629705 5.714105 3.427708 5.393025 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621943 43 H 4.948865 5.462843 7.198158 5.796423 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358789 6.879211 8.610637 6.916145 4.862340 46 H 4.567013 5.222677 6.218380 4.615569 3.712670 47 H 8.302759 8.732986 10.430689 8.659024 6.875660 48 H 7.045935 7.519672 8.582954 6.977697 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771543 4.309851 6.820050 4.534113 4.997556 22 C 6.660714 7.300263 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804681 1.470268 9.270599 9.173231 25 C 4.905292 4.346990 7.245184 5.578933 5.080780 26 C 9.131363 9.162632 2.511249 10.497063 10.527952 27 C 8.120310 7.586618 2.481812 9.422036 8.958018 28 C 10.327250 10.157324 3.780532 11.685495 11.535638 29 C 9.441325 8.755233 3.761825 10.726023 10.116296 30 C 10.472347 9.980836 4.273641 11.795669 11.354930 31 C 11.817824 11.198608 5.702537 13.126729 12.563009 32 H 2.737932 3.852547 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621675 5.471772 5.749704 34 H 2.893094 4.124677 4.785621 4.170444 5.119590 35 H 4.558652 3.845912 4.093757 5.577869 4.996514 36 H 3.360821 3.004088 5.346319 4.142320 3.846124 37 H 4.537179 4.632408 4.297349 5.498525 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702273 4.801584 7.094388 4.392812 5.368616 43 H 7.579190 8.339884 2.219944 8.920465 9.591683 44 H 5.792388 4.898227 7.949040 6.362533 5.538813 45 H 9.254314 9.553982 2.745192 10.622565 10.893554 46 H 7.358389 6.627592 2.668642 8.615041 7.987259 47 H 11.258211 11.187095 4.656342 12.625297 12.564220 48 H 9.781281 8.837846 4.629392 11.011239 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876139 0.000000 23 C 5.073534 8.852810 0.000000 24 C 7.807998 2.539193 9.807578 0.000000 25 C 2.089958 7.664448 5.631886 7.932277 0.000000 26 C 8.857081 3.028821 11.109150 1.403415 9.055302 27 C 7.962209 3.776221 9.767653 1.402980 7.730305 28 C 9.890767 4.412160 12.213932 2.425587 9.875013 29 C 9.095131 4.958601 11.002265 2.426154 8.670734 30 C 10.003718 5.219998 12.171352 2.803583 9.704509 31 C 11.227644 6.625270 13.442005 4.232498 10.777989 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825267 6.132859 4.645032 3.870572 34 H 2.647806 4.607903 5.110944 6.047218 4.137262 35 H 6.405304 4.866559 5.734300 4.896560 6.523021 36 H 6.152443 5.780685 4.321938 6.396365 6.579980 37 H 7.008545 4.632704 5.936066 5.357784 7.591881 38 H 3.678724 5.670397 5.129835 5.621458 3.142204 39 H 4.691801 7.284386 3.373665 7.428690 4.286340 40 H 5.045818 8.512332 2.162479 9.984707 6.327350 41 H 5.781857 9.438573 2.145062 9.846776 5.547301 42 H 1.081159 6.943685 5.168476 8.197927 3.149533 43 H 7.613172 1.080622 9.823964 2.948921 8.471218 44 H 3.135537 8.483211 6.223120 8.494804 1.081424 45 H 9.016665 2.732671 11.352782 2.165017 9.442288 46 H 7.353208 4.039887 8.862665 2.146716 7.013977 47 H 10.746649 5.072576 13.204204 3.408813 10.791538 48 H 9.416176 5.900275 11.155524 3.409577 8.763935 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809071 6.140966 8.076900 7.520176 8.393514 33 H 5.727335 4.951716 6.827962 6.189562 7.032414 34 H 7.076077 6.504471 8.294663 7.811329 8.625099 35 H 6.233204 4.686449 7.173810 5.873128 7.024611 36 H 7.689876 6.364718 8.749178 7.605101 8.717524 37 H 6.515936 5.551640 7.614021 6.803223 7.744569 38 H 6.946688 5.273871 7.800534 6.349324 7.545194 39 H 8.816283 7.031296 9.703134 8.107490 9.392804 40 H 11.152205 10.244752 12.389579 11.576156 12.589715 41 H 11.226822 9.501252 12.161818 10.581835 11.873462 42 H 9.178227 8.513798 10.292401 9.702686 10.536481 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616597 8.142252 10.323989 8.960382 10.027093 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349508 3.256751 0.000000 34 H 9.986002 2.608695 1.779508 0.000000 35 H 8.266599 3.059483 4.256098 4.744456 0.000000 36 H 9.996929 2.498634 4.714384 4.530200 1.776284 37 H 9.054078 2.475975 4.852740 4.878191 1.774342 38 H 8.712013 4.034417 2.594931 3.459952 3.484897 39 H 10.541857 4.311105 4.529482 4.582909 3.539239 40 H 13.947521 4.494090 6.149525 4.651345 6.448840 41 H 13.018721 5.798432 6.603175 6.119732 5.557038 42 H 11.806657 4.913066 3.585198 2.548467 6.841000 43 H 6.636060 5.145942 4.666831 5.390125 5.922847 44 H 11.003031 6.969289 4.764967 5.189423 7.118213 45 H 4.581694 6.841628 5.921501 7.089564 6.700830 46 H 4.598290 5.573138 4.474263 6.004364 3.824970 47 H 2.675034 8.954894 7.711476 9.130715 8.194645 48 H 2.675932 8.049137 6.686481 8.339374 6.087660 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946959 6.144645 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419380 7.185850 4.509529 5.359271 4.685723 43 H 6.815903 5.592979 6.665697 8.345520 9.351618 44 H 7.263750 8.337789 3.666704 4.672420 7.145978 45 H 8.002520 6.731853 7.467805 9.319665 11.188635 46 H 5.531368 4.935390 4.371993 6.015882 9.490356 47 H 9.736079 8.529775 8.827690 10.759604 13.291320 48 H 7.849318 7.213675 6.441262 8.084035 11.919380 41 42 43 44 45 41 H 0.000000 42 H 6.242433 0.000000 43 H 10.483952 7.607975 0.000000 44 H 5.816734 4.166479 9.292101 0.000000 45 H 11.664039 9.214940 2.259819 10.086340 0.000000 46 H 8.483740 7.969117 4.792885 7.401097 4.297256 47 H 13.212230 11.100677 4.707231 11.247446 2.453508 48 H 10.526887 10.113264 6.344816 8.934379 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891595499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2887 1207. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000529 -0.000002591 -0.000001768 2 9 0.000000354 -0.000001886 -0.000000375 3 9 -0.000000231 0.000001220 0.000000262 4 8 -0.000000245 0.000001229 0.000000525 5 7 0.000000107 -0.000000751 0.000002462 6 7 0.000000057 -0.000000229 -0.000001243 7 7 -0.000000175 0.000000343 0.000003238 8 7 0.000000015 -0.000000817 0.000004506 9 7 -0.000000299 0.000001904 -0.000000552 10 6 -0.000000016 0.000000085 0.000000154 11 6 0.000000101 -0.000000316 -0.000001327 12 6 0.000000152 -0.000001071 0.000001169 13 6 -0.000000072 0.000000377 0.000000182 14 6 -0.000000102 0.000000892 -0.000002315 15 6 0.000000204 -0.000000890 -0.000001416 16 6 0.000000125 -0.000000601 -0.000000070 17 6 -0.000000327 0.000001669 0.000000468 18 6 0.000000241 -0.000001025 -0.000001351 19 6 0.000000050 -0.000000359 -0.000000076 20 6 -0.000000373 0.000001975 0.000000512 21 6 0.000000172 -0.000001551 0.000003416 22 6 0.000000459 -0.000002349 -0.000001690 23 6 -0.000000170 0.000000951 0.000000246 24 6 0.000000091 -0.000000412 -0.000001223 25 6 -0.000000134 0.000000239 0.000004360 26 6 0.000000289 -0.000001136 -0.000001444 27 6 -0.000000133 0.000000943 -0.000000829 28 6 0.000000144 -0.000000522 -0.000001376 29 6 -0.000000183 0.000001525 -0.000000563 30 6 -0.000000040 0.000000812 -0.000000896 31 6 -0.000000419 0.000001349 -0.000000599 32 1 0.000000250 -0.000001106 -0.000001658 33 1 0.000000193 -0.000001212 0.000001197 34 1 0.000000349 -0.000002034 0.000000846 35 1 -0.000000253 0.000001691 -0.000002018 36 1 -0.000000177 0.000001304 -0.000002292 37 1 -0.000000014 0.000000583 -0.000003360 38 1 -0.000000285 0.000001290 0.000001532 39 1 -0.000000465 0.000002455 0.000000674 40 1 0.000000225 -0.000001152 -0.000000268 41 1 -0.000000568 0.000002986 0.000000735 42 1 0.000000355 -0.000002426 0.000003061 43 1 0.000000634 -0.000003170 -0.000001851 44 1 -0.000000338 0.000001046 0.000005148 45 1 0.000000443 -0.000002182 -0.000001786 46 1 -0.000000266 0.000001491 -0.000000602 47 1 0.000000226 -0.000001133 -0.000001472 48 1 -0.000000479 0.000002558 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000020 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= -3.55D-11 DEPred=-1.60D-12 R= 2.22D+01 Trust test= 2.22D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.02059911D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 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0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.808941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718942 2.571742 2 9 0 -3.568844 -1.114879 1.743976 3 9 0 -7.012111 -1.112381 -1.424092 4 8 0 -0.871093 0.270627 -1.266935 5 7 0 -2.118260 2.042418 0.710893 6 7 0 1.546822 -1.022796 0.238437 7 7 0 -1.809873 2.736466 -0.406722 8 7 0 -3.471585 3.764266 0.718465 9 7 0 8.643717 0.965831 -1.664674 10 6 0 -1.558202 -0.216461 -0.142139 11 6 0 -0.888700 -1.568567 0.262968 12 6 0 -1.428091 0.804233 1.013349 13 6 0 -3.036804 -0.461676 -0.473978 14 6 0 -0.805894 -2.525813 -0.929197 15 6 0 0.475540 -1.388860 0.874222 16 6 0 -3.968697 -0.894944 0.470483 17 6 0 -3.518004 -0.261949 -1.770237 18 6 0 2.648910 -0.973427 1.062965 19 6 0 -5.305004 -1.120578 0.183579 20 6 0 -4.850691 -0.475119 -2.109721 21 6 0 -3.110367 2.667019 1.365000 22 6 0 2.401550 -1.319428 2.369138 23 6 0 -5.723644 -0.901302 -1.120656 24 6 0 3.943676 -0.566211 0.497771 25 6 0 -2.651679 3.756996 -0.358217 26 6 0 5.123773 -0.594155 1.256827 27 6 0 4.009825 -0.135953 -0.835966 28 6 0 6.332517 -0.201111 0.706606 29 6 0 5.213793 0.258804 -1.397586 30 6 0 6.385046 0.229443 -0.627717 31 6 0 7.630021 0.635272 -1.199680 32 1 0 -1.532175 -2.011893 1.029109 33 1 0 -0.368567 1.026921 1.163431 34 1 0 -1.846977 0.412234 1.940033 35 1 0 -0.149321 -2.116069 -1.698032 36 1 0 -1.796403 -2.689585 -1.361307 37 1 0 -0.407155 -3.491241 -0.606836 38 1 0 -1.060919 1.227226 -1.329397 39 1 0 -2.812351 0.062980 -2.526411 40 1 0 -5.990987 -1.455126 0.952536 41 1 0 -5.211075 -0.316726 -3.119865 42 1 0 -3.525319 2.297357 2.292399 43 1 0 3.084629 -1.357214 3.205629 44 1 0 -2.664911 4.518221 -1.126227 45 1 0 5.105341 -0.931637 2.287827 46 1 0 3.098902 -0.115153 -1.423503 47 1 0 7.238917 -0.227617 1.301974 48 1 0 5.253835 0.591317 -2.429485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617018 4.273531 6.296786 0.000000 5 N 5.082206 3.624911 6.201669 2.933679 0.000000 6 N 2.562474 5.333401 8.719368 3.128163 4.801207 7 N 5.938611 4.748931 6.550722 2.775183 1.351247 8 N 7.163044 4.986702 6.395902 4.786428 2.190048 9 N 9.353604 12.848926 15.794993 9.548462 11.073505 10 C 3.865670 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678652 2.966417 6.387160 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419783 2.918583 14 C 3.914551 4.095178 6.384344 2.817515 5.028015 15 C 1.750722 4.145911 7.837322 3.025206 4.304433 16 C 5.229347 1.352789 3.591526 3.737958 3.479944 17 C 6.259276 3.616596 3.612733 2.746468 3.664068 18 C 2.538467 6.256537 9.976979 4.400742 5.652008 19 C 6.534990 2.334336 2.344971 4.868162 4.520834 20 C 7.403645 4.111375 2.355404 4.135653 4.664765 21 C 5.965200 3.828391 6.106268 4.205249 1.342482 22 C 1.712683 6.006519 10.151279 5.143879 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001884 24 C 3.979873 7.634921 11.136478 5.195814 6.602835 25 C 7.080372 5.384754 6.622711 4.018834 2.089811 26 C 4.705028 8.721815 12.439275 6.561680 7.726358 27 C 4.975406 8.065397 11.080722 4.916748 6.685171 28 C 6.079799 9.997403 13.544350 7.483943 8.743517 29 C 6.293331 9.428209 12.302584 6.086300 7.834919 30 C 6.767833 10.320468 13.487718 7.284357 8.796873 31 C 8.192770 11.710794 14.747769 8.509197 10.032912 32 H 2.768925 2.337454 6.070998 3.304352 4.108795 33 H 3.281906 3.894369 7.443694 2.594454 2.073030 34 H 3.417220 2.309835 6.349834 3.355151 2.059582 35 H 4.381180 4.954083 6.941205 2.530438 5.193521 36 H 4.784086 3.906920 5.449323 3.102895 5.175853 37 H 3.818364 4.601053 7.067696 3.847417 5.940174 38 H 5.212747 4.606600 6.395265 0.977250 2.438297 39 H 6.468845 4.493978 4.498285 2.323334 3.857470 40 H 6.936274 2.570782 2.609316 5.841025 5.223908 41 H 8.359243 5.195278 2.598546 4.755394 5.459466 42 H 5.871464 3.456301 6.131585 4.880718 2.132128 43 H 2.447495 6.816440 11.110285 6.188815 6.697109 44 H 8.014265 6.386468 7.119730 4.612986 3.131044 45 H 4.436513 8.693149 12.674528 7.056879 7.969450 46 H 4.904955 7.449243 10.160072 3.991767 6.035690 47 H 6.779533 10.853124 14.536370 8.521726 9.646720 48 H 7.116723 9.908004 12.424446 6.242525 8.143431 6 7 8 9 10 6 N 0.000000 7 N 5.080914 0.000000 8 N 6.952037 2.254708 0.000000 9 N 7.611989 10.676850 12.660614 0.000000 10 C 3.230510 2.975420 4.499763 10.382441 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576120 2.428145 3.608965 10.423015 1.547222 13 C 4.672475 3.426076 4.412431 11.827515 1.535093 14 C 3.026169 5.382614 7.027503 10.100874 2.553142 15 C 1.298411 4.886947 6.492979 8.871847 2.558050 16 C 5.521879 4.314760 4.692213 12.926499 2.578009 17 C 5.501465 3.710442 4.733519 12.223995 2.548253 18 C 1.377274 5.983647 7.747573 6.865744 4.441292 19 C 6.852744 5.238434 5.244925 14.224484 3.868080 20 C 6.836810 4.739310 5.279484 13.578419 3.844316 21 C 6.047585 2.198887 1.323797 12.256893 3.604877 22 C 2.314830 6.472384 7.941183 7.775519 4.816916 23 C 7.397403 5.390794 5.497423 14.498386 4.333290 24 C 2.453697 6.695454 8.589985 5.395712 5.549998 25 C 6.389822 1.323809 1.353345 11.708262 4.126833 26 C 3.743718 7.869935 9.652246 4.833087 6.837291 27 C 2.829702 6.504147 8.579014 4.834629 5.611668 28 C 4.878240 8.727392 10.575670 3.510892 7.936250 29 C 4.214942 7.513488 9.602173 3.512208 6.903763 30 C 5.072153 8.572672 10.557479 2.592130 7.970559 31 C 6.467045 9.703370 11.692542 1.163215 9.288018 32 H 3.329219 4.968465 6.100970 10.939473 2.143845 33 H 2.953925 2.732268 4.161704 9.445801 2.160034 34 H 4.058647 3.303133 3.920166 11.106531 2.194103 35 H 2.796794 5.288858 7.173231 9.317550 2.830947 36 H 4.063806 5.509396 6.984546 11.065722 2.767571 37 H 3.259714 6.386862 7.986835 10.144102 3.502147 38 H 3.784312 1.920955 4.054827 9.713943 1.934194 39 H 5.275006 3.556061 4.966219 11.523855 2.708455 40 H 7.583892 6.074433 5.800365 15.062714 4.730981 41 H 7.579308 5.315196 5.866268 13.989918 4.713850 42 H 6.400687 3.228131 2.152204 12.865334 4.014449 43 H 3.358708 7.332357 8.683289 7.747248 5.836502 44 H 7.092523 2.103195 2.149897 11.865685 4.960893 45 H 4.107477 8.278633 9.903437 5.634070 7.128746 46 H 2.448431 5.767292 7.925228 5.654349 4.831230 47 H 5.844944 9.673987 11.445107 3.492675 8.914870 48 H 4.844080 7.654359 9.803579 3.495210 7.231066 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907374 3.874775 2.487379 0.000000 16 C 3.159623 3.104285 1.395763 3.823894 4.489789 17 C 3.571332 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447974 5.911974 4.279519 2.220753 19 C 4.439678 4.407252 2.451788 4.843030 5.827835 20 C 4.745804 4.806714 2.442544 4.686082 6.173134 21 C 4.908204 2.534498 3.629873 6.126943 5.435967 22 C 3.914558 4.584130 6.196349 4.756267 2.439079 23 C 5.073099 5.090638 2.798316 5.182659 6.530477 24 C 4.940820 5.567748 7.048569 5.332419 3.584192 25 C 5.644076 3.478099 4.237796 6.573175 6.146401 26 C 6.171472 6.703856 8.343156 6.608400 4.731174 27 C 5.220689 5.820210 7.063435 5.376921 4.121370 28 C 7.362929 7.831465 9.447003 7.683554 5.978547 29 C 6.583095 7.086940 8.333336 6.649068 5.506990 30 C 7.545432 8.004286 9.448415 7.706617 6.308485 31 C 8.919913 9.326062 10.747608 9.012784 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107862 33 H 2.796056 1.093026 3.466485 4.146355 2.575297 34 H 2.766662 1.089895 2.829639 4.236561 3.126337 35 H 2.166094 4.185093 3.545827 1.090911 2.745137 36 H 2.172297 4.240449 2.699912 1.093000 3.442558 37 H 2.164513 4.703020 4.013847 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782922 3.749740 39 H 3.760720 3.872406 2.130288 3.644010 4.947967 40 H 5.149923 5.091995 3.427693 5.618939 6.467341 41 H 5.629706 5.714103 3.427708 5.393024 7.031344 42 H 5.100561 2.874675 3.937480 6.406006 5.621948 43 H 4.948866 5.462837 7.198156 5.796428 3.499115 44 H 6.491054 4.461078 5.036180 7.287879 6.982682 45 H 6.358794 6.879191 8.610630 6.916165 4.862344 46 H 4.567009 5.222757 6.218406 4.615523 3.712667 47 H 8.302761 8.732986 10.430687 8.659031 6.875662 48 H 7.045931 7.519746 8.582978 6.977656 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644541 6.823787 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771535 4.309841 6.820069 4.534102 4.997544 22 C 6.660715 7.300260 1.373678 8.012938 8.565514 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919246 7.804684 1.470268 9.270605 9.173233 25 C 4.905287 4.346981 7.245199 5.578926 5.080770 26 C 9.131365 9.162629 2.511249 10.497064 10.527950 27 C 8.120327 7.586630 2.481812 9.422049 8.958026 28 C 10.327255 10.157323 3.780532 11.685499 11.535637 29 C 9.441342 8.755245 3.761825 10.726036 10.116304 30 C 10.472359 9.980843 4.273642 11.795678 11.354934 31 C 11.817837 11.198616 5.702537 13.126739 12.563013 32 H 2.737934 3.852552 4.308251 3.967821 4.819385 33 H 4.139406 4.492944 3.621692 5.471771 5.749703 34 H 2.893093 4.124676 4.785636 4.170443 5.119589 35 H 4.558645 3.845907 4.093756 5.577861 4.996507 36 H 3.360811 3.004088 5.346317 4.142310 3.846122 37 H 4.537175 4.632408 4.297344 5.498519 5.576797 38 H 4.024717 2.906759 4.932454 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654019 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702262 4.801574 7.094409 4.392798 5.368602 43 H 7.579191 8.339881 2.219944 8.920467 9.591681 44 H 5.792383 4.898219 7.949054 6.362526 5.538803 45 H 9.254310 9.553975 2.745193 10.622563 10.893549 46 H 7.358412 6.627611 2.668643 8.615058 7.987272 47 H 11.258212 11.187091 4.656342 12.625298 12.564217 48 H 9.781304 8.837864 4.629392 11.011257 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073521 8.852810 0.000000 24 C 7.808032 2.539194 9.807582 0.000000 25 C 2.089957 7.664442 5.631876 7.932310 0.000000 26 C 8.857088 3.028821 11.109150 1.403415 9.055304 27 C 7.962288 3.776223 9.767662 1.402980 7.730391 28 C 9.890789 4.412160 12.213933 2.425587 9.875031 29 C 9.095219 4.958602 11.002275 2.426154 8.670829 30 C 10.003777 5.219999 12.171358 2.803583 9.704569 31 C 11.227711 6.625271 13.442011 4.232498 10.778059 32 H 4.949316 4.213000 4.839764 5.688344 6.038050 33 H 3.201252 3.825262 6.132858 4.645063 3.870572 34 H 2.647804 4.607902 5.110943 6.047242 4.137261 35 H 6.405301 4.866565 5.734291 4.896553 6.523021 36 H 6.152435 5.780688 4.321930 6.396358 6.579977 37 H 7.008541 4.632711 5.936063 5.357769 7.591880 38 H 3.678724 5.670388 5.129835 5.621470 3.142204 39 H 4.691792 7.284381 3.373665 7.428691 4.286332 40 H 5.045808 8.512334 2.162479 9.984713 6.327343 41 H 5.781844 9.438571 2.145062 9.846776 5.547290 42 H 1.081159 6.943687 5.168461 8.197963 3.149533 43 H 7.613169 1.080622 9.823964 2.948922 8.471209 44 H 3.135537 8.483204 6.223111 8.494836 1.081424 45 H 9.016639 2.732669 11.352779 2.165018 9.442255 46 H 7.353316 4.039890 8.862678 2.146716 7.014097 47 H 10.746653 5.072575 13.204203 3.408813 10.791537 48 H 9.416291 5.900277 11.155536 3.409577 8.764065 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140962 8.076900 7.520172 8.393512 33 H 5.727338 4.951786 6.827978 6.189632 7.032458 34 H 7.076082 6.504523 8.294677 7.811383 8.625136 35 H 6.233212 4.686418 7.173812 5.873097 7.024596 36 H 7.689882 6.364693 8.749178 7.605075 8.717511 37 H 6.515943 5.551592 7.614018 6.803174 7.744542 38 H 6.946682 5.273915 7.800536 6.349370 7.545219 39 H 8.816279 7.031306 9.703131 8.107501 9.392809 40 H 11.152208 10.244764 12.389584 11.576170 12.589724 41 H 11.226820 9.501257 12.161816 10.581841 11.873463 42 H 9.178237 8.513875 10.292426 9.702771 10.536541 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616597 8.142340 10.324006 8.960482 10.027156 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349556 3.256750 0.000000 34 H 9.986042 2.608693 1.779508 0.000000 35 H 8.266582 3.059483 4.256105 4.744457 0.000000 36 H 9.996913 2.498633 4.714386 4.530197 1.776284 37 H 9.054047 2.475975 4.852744 4.878191 1.774342 38 H 8.712042 4.034417 2.594931 3.459952 3.484899 39 H 10.541862 4.311110 4.529481 4.582908 3.539237 40 H 13.947531 4.494091 6.149523 4.651344 6.448831 41 H 13.018723 5.798438 6.603173 6.119730 5.557032 42 H 11.806725 4.913060 3.585200 2.548466 6.840996 43 H 6.636063 5.145942 4.666823 5.390123 5.922853 44 H 11.003105 6.969287 4.764967 5.189421 7.118213 45 H 4.581693 6.841633 5.921476 7.089547 6.700852 46 H 4.598290 5.573132 4.474361 6.004435 3.824916 47 H 2.675034 8.954895 7.711477 9.130718 8.194654 48 H 2.675931 8.049131 6.686569 8.339442 6.087615 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985394 4.818032 0.000000 39 H 3.156934 4.701300 2.419881 0.000000 40 H 4.946947 6.144638 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419369 7.185845 4.509529 5.359262 4.685709 43 H 6.815907 5.592988 6.665686 8.345514 9.351621 44 H 7.263748 8.337788 3.666704 4.672411 7.145972 45 H 8.002539 6.731884 7.467782 9.319656 11.188634 46 H 5.531328 4.935317 4.372065 6.015900 9.490373 47 H 9.736086 8.529785 8.827682 10.759599 13.291322 48 H 7.849279 7.213608 6.441327 8.084052 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242419 0.000000 43 H 10.483950 7.607976 0.000000 44 H 5.816722 4.166479 9.292090 0.000000 45 H 11.664034 9.214918 2.259813 10.086305 0.000000 46 H 8.483749 7.969219 4.792889 7.401222 4.297257 47 H 13.212226 11.100686 4.707229 11.247442 2.453507 48 H 10.526895 10.113373 6.344820 8.934518 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740148 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3885994189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2424 764. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000002338 -0.000001648 2 9 0.000000339 -0.000001913 -0.000000346 3 9 -0.000000102 0.000001230 0.000000309 4 8 -0.000000390 0.000001199 0.000000609 5 7 0.000000496 -0.000001093 0.000002342 6 7 0.000000238 0.000000174 -0.000001339 7 7 -0.000000645 0.000000331 0.000003411 8 7 -0.000000196 -0.000000615 0.000004323 9 7 -0.000000256 0.000001926 -0.000000558 10 6 0.000000054 0.000000173 0.000000026 11 6 0.000000075 -0.000000329 -0.000001344 12 6 0.000000107 -0.000001022 0.000001327 13 6 0.000000053 0.000000363 0.000000228 14 6 -0.000000055 0.000000914 -0.000002288 15 6 0.000000129 -0.000001333 -0.000001363 16 6 -0.000000014 -0.000000581 -0.000000103 17 6 -0.000000348 0.000001635 0.000000423 18 6 0.000000275 -0.000001069 -0.000001335 19 6 0.000000199 -0.000000369 0.000000059 20 6 -0.000000293 0.000002006 0.000000517 21 6 0.000000258 -0.000001495 0.000003456 22 6 0.000000480 -0.000002500 -0.000001878 23 6 -0.000000405 0.000000945 0.000000123 24 6 0.000000084 -0.000000384 -0.000001216 25 6 0.000000110 0.000000424 0.000004287 26 6 -0.000000017 -0.000001237 -0.000001425 27 6 -0.000000154 0.000000896 -0.000000613 28 6 0.000000246 -0.000000650 -0.000000974 29 6 -0.000000601 0.000001556 -0.000000868 30 6 -0.000000244 0.000000766 -0.000000828 31 6 0.000000052 0.000001507 -0.000000817 32 1 0.000000216 -0.000001032 -0.000001672 33 1 0.000000201 -0.000001230 0.000001196 34 1 0.000000401 -0.000002083 0.000000848 35 1 -0.000000242 0.000001687 -0.000002052 36 1 -0.000000178 0.000001303 -0.000002299 37 1 -0.000000008 0.000000589 -0.000003338 38 1 -0.000000274 0.000001174 0.000001605 39 1 -0.000000476 0.000002444 0.000000658 40 1 0.000000167 -0.000001141 -0.000000300 41 1 -0.000000560 0.000002979 0.000000734 42 1 0.000000380 -0.000002513 0.000003095 43 1 0.000000571 -0.000003194 -0.000001873 44 1 -0.000000353 0.000001071 0.000005136 45 1 0.000000481 -0.000002188 -0.000001860 46 1 -0.000000228 0.000001533 -0.000000587 47 1 0.000000310 -0.000001142 -0.000001491 48 1 -0.000000416 0.000002624 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000083 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= 0.00D+00 DEPred=-7.81D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.04380547D-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: 0.25674 0.74326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 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1.92764 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 -0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 -0.00000 0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 0.00000 2.15773 A69 2.10986 0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 0.00000 -0.00000 0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11010 0.00000 -0.00000 0.00000 0.00000 2.11010 A73 2.07310 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0.00554 D25 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D26 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13839 -0.00000 -0.00000 0.00000 -0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00000 0.00000 -0.91718 D31 1.25162 0.00000 0.00000 0.00000 0.00000 1.25162 D32 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98316 D33 -2.98741 0.00000 0.00000 0.00000 0.00000 -2.98740 D34 -0.81860 0.00000 0.00000 0.00000 0.00000 -0.81859 D35 1.22980 0.00000 0.00000 0.00000 0.00000 1.22980 D36 1.17901 0.00000 0.00000 0.00000 0.00000 1.17901 D37 -2.93537 -0.00000 0.00000 0.00000 0.00000 -2.93536 D38 -0.88697 -0.00000 0.00000 0.00000 0.00000 -0.88697 D39 1.15990 -0.00000 -0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 -0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 -0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 -0.00000 -0.00000 -0.00000 -3.07259 D43 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D98 -0.00240 -0.00000 -0.00000 0.00000 -0.00000 -0.00240 D99 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 -0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 -0.00000 0.00000 0.01134 D103 0.00402 -0.00000 0.00000 -0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 -0.00000 0.00000 -3.13082 D105 3.13781 -0.00000 -0.00000 0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D109 -0.00209 0.00000 -0.00000 0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.106526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571741 2 9 0 -3.568843 -1.114864 1.743985 3 9 0 -7.012119 -1.112374 -1.424073 4 8 0 -0.871095 0.270605 -1.266946 5 7 0 -2.118242 2.042418 0.710874 6 7 0 1.546816 -1.022800 0.238439 7 7 0 -1.809855 2.736456 -0.406748 8 7 0 -3.471551 3.764280 0.718441 9 7 0 8.643700 0.965883 -1.664656 10 6 0 -1.558201 -0.216471 -0.142144 11 6 0 -0.888705 -1.568577 0.262971 12 6 0 -1.428080 0.804230 1.013336 13 6 0 -3.036805 -0.461681 -0.473976 14 6 0 -0.805902 -2.525830 -0.929189 15 6 0 0.475537 -1.388873 0.874224 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518008 -0.261963 -1.770235 18 6 0 2.648906 -0.973437 1.062966 19 6 0 -5.305007 -1.120566 0.183592 20 6 0 -4.850697 -0.475128 -2.109714 21 6 0 -3.110338 2.667034 1.364982 22 6 0 2.401549 -1.319451 2.369136 23 6 0 -5.723649 -0.901299 -1.120643 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651650 3.756995 -0.358245 26 6 0 5.123773 -0.594191 1.256818 27 6 0 4.009809 -0.135905 -0.835948 28 6 0 6.332515 -0.201134 0.706601 29 6 0 5.213773 0.258866 -1.397564 30 6 0 6.385034 0.229469 -0.627707 31 6 0 7.630005 0.635312 -1.199666 32 1 0 -1.532181 -2.011896 1.029114 33 1 0 -0.368553 1.026912 1.163414 34 1 0 -1.846966 0.412241 1.940024 35 1 0 -0.149327 -2.116093 -1.698026 36 1 0 -1.796412 -2.689601 -1.361298 37 1 0 -0.407168 -3.491258 -0.606821 38 1 0 -1.060915 1.227205 -1.329413 39 1 0 -2.812355 0.062957 -2.526414 40 1 0 -5.990990 -1.455104 0.952554 41 1 0 -5.211083 -0.316742 -3.119858 42 1 0 -3.525288 2.297382 2.292386 43 1 0 3.084629 -1.357242 3.205626 44 1 0 -2.664880 4.518214 -1.126262 45 1 0 5.105348 -0.931714 2.287805 46 1 0 3.098881 -0.115078 -1.423476 47 1 0 7.238920 -0.227668 1.301959 48 1 0 5.253809 0.591416 -2.429452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082220 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128158 4.801188 7 N 5.938626 4.748932 6.550724 2.775181 1.351247 8 N 7.163058 4.986707 6.395916 4.786428 2.190048 9 N 9.353604 12.848912 15.794989 9.548450 11.073457 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400742 5.651995 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965213 3.828396 6.106279 4.205250 1.342482 22 C 1.712683 6.006517 10.151278 5.143886 5.872010 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136475 5.195810 6.602811 25 C 7.080387 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721811 12.439275 6.561683 7.726353 27 C 4.975406 8.065381 11.080716 4.916730 6.685114 28 C 6.079799 9.997397 13.544348 7.483944 8.743502 29 C 6.293330 9.428192 12.302579 6.086281 7.834859 30 C 6.767832 10.320456 13.487714 7.284348 8.796833 31 C 8.192769 11.710781 14.747765 8.509186 10.032867 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281921 3.894370 7.443695 2.594454 2.073030 34 H 3.417231 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530436 5.193519 36 H 4.784080 3.906928 5.449329 3.102891 5.175855 37 H 3.818351 4.601057 7.067699 3.847415 5.940174 38 H 5.212759 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871475 3.456307 6.131598 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188823 6.697114 44 H 8.014280 6.386472 7.119740 4.612986 3.131045 45 H 4.436513 8.693151 12.674529 7.056890 7.969468 46 H 4.904954 7.449222 10.160064 3.991736 6.035611 47 H 6.779533 10.853121 14.536371 8.521730 9.646717 48 H 7.116723 9.907984 12.424438 6.242498 8.143352 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952017 2.254707 0.000000 9 N 7.611990 10.676800 12.660548 0.000000 10 C 3.230502 2.975420 4.499766 10.382427 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576103 2.428145 3.608965 10.422980 1.547222 13 C 4.672470 3.426077 4.412438 11.827504 1.535093 14 C 3.026176 5.382612 7.027507 10.100889 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926488 2.578010 17 C 5.501463 3.710444 4.733529 12.223988 2.548253 18 C 1.377274 5.983637 7.747558 6.865744 4.441288 19 C 6.852740 5.238436 5.244935 14.224476 3.868080 20 C 6.836808 4.739313 5.279497 13.578414 3.844316 21 C 6.047566 2.198887 1.323798 12.256835 3.604879 22 C 2.314830 6.472390 7.941184 7.775518 4.816919 23 C 7.397401 5.390797 5.497436 14.498380 4.333290 24 C 2.453697 6.695432 8.589955 5.395712 5.549990 25 C 6.389804 1.323809 1.353345 11.708200 4.126834 26 C 3.743717 7.869933 9.652238 4.833087 6.837291 27 C 2.829704 6.504088 8.578946 4.834629 5.611648 28 C 4.878239 8.727380 10.575649 3.510892 7.936246 29 C 4.214943 7.513423 9.602096 3.512208 6.903743 30 C 5.072153 8.572631 10.557427 2.592131 7.970547 31 C 6.467045 9.703323 11.692481 1.163215 9.288005 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953902 2.732270 4.161703 9.445762 2.160033 34 H 4.058631 3.303134 3.920167 11.106498 2.194103 35 H 2.796800 5.288855 7.173233 9.317564 2.830947 36 H 4.063811 5.509395 6.984553 11.065736 2.767571 37 H 3.259725 6.386860 7.986839 10.144128 3.502147 38 H 3.784303 1.920953 4.054827 9.713919 1.934193 39 H 5.275003 3.556063 4.966227 11.523849 2.708455 40 H 7.583889 6.074435 5.800375 15.062706 4.730981 41 H 7.579306 5.315198 5.866281 13.989916 4.713850 42 H 6.400668 3.228130 2.152204 12.865276 4.014452 43 H 3.358708 7.332365 8.683293 7.747246 5.836506 44 H 7.092505 2.103195 2.149898 11.865618 4.960894 45 H 4.107474 8.278654 9.903457 5.634071 7.128753 46 H 2.448433 5.767206 7.925137 5.654349 4.831201 47 H 5.844943 9.673988 11.445100 3.492674 8.914870 48 H 4.844082 7.654271 9.803478 3.495211 7.231040 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567728 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171470 6.703852 8.343155 6.608396 4.731173 27 C 5.220690 5.820167 7.063422 5.376942 4.121371 28 C 7.362929 7.831454 9.447000 7.683555 5.978546 29 C 6.583097 7.086895 8.333322 6.649090 5.506991 30 C 7.545432 8.004256 9.448406 7.706629 6.308485 31 C 8.919913 9.326029 10.747599 9.012797 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462842 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358791 6.879204 8.610635 6.916150 4.862341 46 H 4.567012 5.222696 6.218386 4.615558 3.712669 47 H 8.302760 8.732984 10.430688 8.659026 6.875661 48 H 7.045934 7.519689 8.582959 6.977687 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820053 4.534111 4.997554 22 C 6.660714 7.300262 1.373678 8.012937 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173231 25 C 4.905292 4.346988 7.245186 5.578933 5.080779 26 C 9.131363 9.162630 2.511249 10.497063 10.527951 27 C 8.120314 7.586620 2.481812 9.422039 8.958020 28 C 10.327251 10.157323 3.780532 11.685495 11.535637 29 C 9.441328 8.755235 3.761825 10.726026 10.116297 30 C 10.472349 9.980837 4.273641 11.795671 11.354931 31 C 11.817827 11.198609 5.702537 13.126731 12.563009 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621678 5.471772 5.749704 34 H 2.893094 4.124677 4.785624 4.170444 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996512 36 H 3.360819 3.004089 5.346319 4.142318 3.846124 37 H 4.537179 4.632408 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801582 7.094392 4.392810 5.368613 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898226 7.949042 6.362533 5.538812 45 H 9.254313 9.553980 2.745192 10.622564 10.893552 46 H 7.358394 6.627596 2.668642 8.615045 7.987261 47 H 11.258211 11.187093 4.656342 12.625297 12.564219 48 H 9.781286 8.837850 4.629392 11.011243 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073532 8.852810 0.000000 24 C 7.808004 2.539193 9.807579 0.000000 25 C 2.089958 7.664446 5.631885 7.932283 0.000000 26 C 8.857080 3.028821 11.109149 1.403415 9.055299 27 C 7.962226 3.776221 9.767655 1.402980 7.730324 28 C 9.890769 4.412160 12.213932 2.425587 9.875014 29 C 9.095150 4.958601 11.002267 2.426154 8.670754 30 C 10.003730 5.219998 12.171353 2.803583 9.704519 31 C 11.227657 6.625270 13.442005 4.232498 10.778002 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825265 6.132859 4.645038 3.870572 34 H 2.647805 4.607903 5.110944 6.047223 4.137262 35 H 6.405303 4.866561 5.734298 4.896559 6.523021 36 H 6.152442 5.780685 4.321936 6.396363 6.579980 37 H 7.008544 4.632705 5.936066 5.357781 7.591881 38 H 3.678724 5.670395 5.129835 5.621460 3.142203 39 H 4.691799 7.284385 3.373665 7.428690 4.286339 40 H 5.045817 8.512332 2.162479 9.984708 6.327350 41 H 5.781854 9.438572 2.145062 9.846775 5.547299 42 H 1.081159 6.943685 5.168473 8.197934 3.149533 43 H 7.613171 1.080622 9.823964 2.948922 8.471216 44 H 3.135537 8.483209 6.223120 8.494809 1.081424 45 H 9.016656 2.732671 11.352781 2.165017 9.442277 46 H 7.353233 4.039888 8.862668 2.146716 7.014005 47 H 10.746646 5.072576 13.204203 3.408813 10.791533 48 H 9.416202 5.900275 11.155526 3.409577 8.763964 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140965 8.076900 7.520175 8.393514 33 H 5.727333 4.951732 6.827964 6.189578 7.032423 34 H 7.076077 6.504483 8.294665 7.811341 8.625107 35 H 6.233207 4.686441 7.173811 5.873121 7.024608 36 H 7.689878 6.364712 8.749178 7.605095 8.717521 37 H 6.515938 5.551628 7.614021 6.803211 7.744563 38 H 6.946685 5.273881 7.800532 6.349334 7.545198 39 H 8.816281 7.031298 9.703132 8.107492 9.392805 40 H 11.152206 10.244755 12.389580 11.576159 12.589717 41 H 11.226821 9.501252 12.161817 10.581836 11.873461 42 H 9.178227 8.513815 10.292404 9.702705 10.536493 43 H 2.922020 4.322261 4.257989 5.323008 5.301392 44 H 9.616593 8.142271 10.323988 8.960403 10.027104 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349517 3.256750 0.000000 34 H 9.986010 2.608694 1.779508 0.000000 35 H 8.266596 3.059483 4.256099 4.744456 0.000000 36 H 9.996925 2.498634 4.714384 4.530199 1.776285 37 H 9.054071 2.475975 4.852740 4.878191 1.774342 38 H 8.712019 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311106 4.529482 4.582908 3.539238 40 H 13.947523 4.494091 6.149525 4.651345 6.448838 41 H 13.018721 5.798434 6.603174 6.119731 5.557036 42 H 11.806671 4.913065 3.585198 2.548467 6.840999 43 H 6.636061 5.145942 4.666829 5.390125 5.922848 44 H 11.003044 6.969288 4.764967 5.189422 7.118213 45 H 4.581694 6.841630 5.921492 7.089558 6.700837 46 H 4.598290 5.573136 4.474286 6.004381 3.824956 47 H 2.675034 8.954895 7.711473 9.130714 8.194648 48 H 2.675932 8.049135 6.686501 8.339390 6.087649 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359269 4.685721 43 H 6.815904 5.592980 6.665694 8.345518 9.351619 44 H 7.263750 8.337789 3.666703 4.672418 7.145978 45 H 8.002525 6.731862 7.467797 9.319662 11.188635 46 H 5.531358 4.935371 4.372010 6.015886 9.490360 47 H 9.736081 8.529779 8.827686 10.759602 13.291320 48 H 7.849308 7.213658 6.441277 8.084039 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816732 4.166479 9.292098 0.000000 45 H 11.664037 9.214931 2.259817 10.086328 0.000000 46 H 8.483742 7.969141 4.792886 7.401126 4.297256 47 H 13.212228 11.100676 4.707230 11.247440 2.453508 48 H 10.526888 10.113289 6.344817 8.934410 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890534490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2529 2094. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2814 2587. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000509 -0.000002601 -0.000001800 2 9 0.000000353 -0.000001880 -0.000000379 3 9 -0.000000241 0.000001219 0.000000260 4 8 -0.000000224 0.000001206 0.000000515 5 7 -0.000000074 -0.000000792 0.000002732 6 7 0.000000027 -0.000000248 -0.000001245 7 7 -0.000000020 0.000000314 0.000003080 8 7 0.000000084 -0.000001013 0.000004624 9 7 -0.000000380 0.000001876 -0.000000516 10 6 -0.000000036 0.000000050 0.000000176 11 6 0.000000094 -0.000000323 -0.000001330 12 6 0.000000192 -0.000001113 0.000001157 13 6 -0.000000101 0.000000377 0.000000173 14 6 -0.000000097 0.000000895 -0.000002321 15 6 0.000000242 -0.000000863 -0.000001391 16 6 0.000000103 -0.000000605 -0.000000105 17 6 -0.000000291 0.000001670 0.000000514 18 6 0.000000171 -0.000001014 -0.000001439 19 6 0.000000093 -0.000000353 -0.000000051 20 6 -0.000000385 0.000001973 0.000000501 21 6 0.000000159 -0.000001412 0.000003300 22 6 0.000000468 -0.000002357 -0.000001611 23 6 -0.000000177 0.000000946 0.000000260 24 6 0.000000137 -0.000000412 -0.000001193 25 6 -0.000000267 0.000000378 0.000004382 26 6 0.000000319 -0.000001131 -0.000001438 27 6 -0.000000158 0.000000944 -0.000000854 28 6 0.000000126 -0.000000536 -0.000001332 29 6 -0.000000193 0.000001526 -0.000000590 30 6 -0.000000124 0.000000784 -0.000000852 31 6 -0.000000224 0.000001412 -0.000000686 32 1 0.000000255 -0.000001100 -0.000001660 33 1 0.000000199 -0.000001197 0.000001195 34 1 0.000000351 -0.000002020 0.000000827 35 1 -0.000000260 0.000001685 -0.000002010 36 1 -0.000000169 0.000001305 -0.000002290 37 1 -0.000000017 0.000000586 -0.000003360 38 1 -0.000000283 0.000001327 0.000001518 39 1 -0.000000466 0.000002457 0.000000669 40 1 0.000000219 -0.000001151 -0.000000278 41 1 -0.000000573 0.000002987 0.000000722 42 1 0.000000400 -0.000002409 0.000002980 43 1 0.000000653 -0.000003172 -0.000001832 44 1 -0.000000320 0.000001038 0.000005132 45 1 0.000000439 -0.000002180 -0.000001786 46 1 -0.000000274 0.000001489 -0.000000603 47 1 0.000000236 -0.000001125 -0.000001477 48 1 -0.000000473 0.000002563 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005132 RMS 0.000001399 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 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= -2.82D-11 DEPred=-3.11D-11 R= 9.08D-01 Trust test= 9.08D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.26975154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70085 0.29915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 0.00000 1.87077 A3 2.09750 0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 0.00000 1.90613 A27 2.14886 0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.559634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571740 2 9 0 -3.568843 -1.114867 1.743983 3 9 0 -7.012118 -1.112374 -1.424076 4 8 0 -0.871095 0.270609 -1.266944 5 7 0 -2.118244 2.042418 0.710878 6 7 0 1.546817 -1.022799 0.238438 7 7 0 -1.809858 2.736458 -0.406743 8 7 0 -3.471556 3.764277 0.718447 9 7 0 8.643703 0.965874 -1.664659 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568576 0.262969 12 6 0 -1.428081 0.804230 1.013339 13 6 0 -3.036805 -0.461680 -0.473976 14 6 0 -0.805901 -2.525827 -0.929192 15 6 0 0.475537 -1.388871 0.874222 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518008 -0.261960 -1.770235 18 6 0 2.648906 -0.973436 1.062966 19 6 0 -5.305006 -1.120568 0.183590 20 6 0 -4.850696 -0.475126 -2.109715 21 6 0 -3.110342 2.667030 1.364987 22 6 0 2.401548 -1.319449 2.369136 23 6 0 -5.723649 -0.901299 -1.120645 24 6 0 3.943670 -0.566211 0.497774 25 6 0 -2.651654 3.756995 -0.358239 26 6 0 5.123771 -0.594179 1.256822 27 6 0 4.009813 -0.135919 -0.835953 28 6 0 6.332514 -0.201124 0.706604 29 6 0 5.213778 0.258849 -1.397570 30 6 0 6.385036 0.229465 -0.627709 31 6 0 7.630008 0.635305 -1.199668 32 1 0 -1.532180 -2.011896 1.029111 33 1 0 -0.368555 1.026913 1.163416 34 1 0 -1.846967 0.412239 1.940026 35 1 0 -0.149326 -2.116089 -1.698029 36 1 0 -1.796410 -2.689598 -1.361301 37 1 0 -0.407166 -3.491255 -0.606826 38 1 0 -1.060916 1.227209 -1.329410 39 1 0 -2.812355 0.062962 -2.526414 40 1 0 -5.990989 -1.455108 0.952551 41 1 0 -5.211082 -0.316737 -3.119859 42 1 0 -3.525292 2.297376 2.292390 43 1 0 3.084629 -1.357240 3.205626 44 1 0 -2.664885 4.518216 -1.126253 45 1 0 5.105345 -0.931689 2.287812 46 1 0 3.098886 -0.115101 -1.423484 47 1 0 7.238917 -0.227648 1.301965 48 1 0 5.253816 0.591388 -2.429461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128159 4.801190 7 N 5.938624 4.748932 6.550724 2.775182 1.351247 8 N 7.163056 4.986706 6.395914 4.786428 2.190048 9 N 9.353604 12.848914 15.794991 9.548453 11.073465 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678663 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256532 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965211 3.828395 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634914 11.136476 5.195811 6.602814 25 C 7.080385 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721811 12.439274 6.561682 7.726350 27 C 4.975406 8.065385 11.080718 4.916734 6.685127 28 C 6.079799 9.997397 13.544348 7.483943 8.743501 29 C 6.293330 9.428196 12.302580 6.086286 7.834872 30 C 6.767833 10.320458 13.487715 7.284350 8.796839 31 C 8.192769 11.710783 14.747766 8.509188 10.032875 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594454 2.073030 34 H 3.417229 2.309836 6.349836 3.355151 2.059583 35 H 4.381175 4.954088 6.941211 2.530437 5.193520 36 H 4.784081 3.906928 5.449328 3.102891 5.175855 37 H 3.818353 4.601057 7.067699 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456306 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014278 6.386471 7.119738 4.612986 3.131045 45 H 4.436513 8.693149 12.674528 7.056886 7.969458 46 H 4.904954 7.449227 10.160067 3.991745 6.035631 47 H 6.779533 10.853120 14.536370 8.521728 9.646712 48 H 7.116723 9.907989 12.424441 6.242505 8.143370 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611990 10.676809 12.660559 0.000000 10 C 3.230503 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050173 1.562221 12 C 3.576105 2.428145 3.608965 10.422986 1.547222 13 C 4.672471 3.426077 4.412436 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100886 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314761 4.692219 12.926490 2.578010 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441289 19 C 6.852741 5.238435 5.244934 14.224478 3.868080 20 C 6.836808 4.739312 5.279495 13.578416 3.844316 21 C 6.047568 2.198887 1.323798 12.256845 3.604879 22 C 2.314830 6.472389 7.941184 7.775519 4.816919 23 C 7.397401 5.390796 5.497434 14.498382 4.333290 24 C 2.453697 6.695435 8.589959 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708210 4.126834 26 C 3.743717 7.869930 9.652234 4.833087 6.837290 27 C 2.829703 6.504101 8.578961 4.834629 5.611653 28 C 4.878240 8.727379 10.575648 3.510892 7.936246 29 C 4.214943 7.513437 9.602113 3.512208 6.903747 30 C 5.072153 8.572638 10.557435 2.592131 7.970549 31 C 6.467045 9.703331 11.692491 1.163215 9.288007 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732269 4.161704 9.445768 2.160033 34 H 4.058633 3.303134 3.920167 11.106503 2.194103 35 H 2.796799 5.288855 7.173233 9.317562 2.830947 36 H 4.063810 5.509396 6.984552 11.065734 2.767571 37 H 3.259723 6.386860 7.986838 10.144123 3.502147 38 H 3.784304 1.920953 4.054827 9.713924 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074435 5.800373 15.062707 4.730981 41 H 7.579307 5.315198 5.866279 13.989917 4.713850 42 H 6.400670 3.228130 2.152204 12.865286 4.014451 43 H 3.358708 7.332364 8.683292 7.747247 5.836505 44 H 7.092508 2.103195 2.149898 11.865630 4.960894 45 H 4.107475 8.278644 9.903445 5.634071 7.128750 46 H 2.448432 5.767228 7.925160 5.654349 4.831209 47 H 5.844943 9.673982 11.445095 3.492674 8.914868 48 H 4.844081 7.654292 9.803502 3.495211 7.231047 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940820 5.567731 7.048564 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171471 6.703850 8.343155 6.608398 4.731173 27 C 5.220690 5.820176 7.063425 5.376937 4.121370 28 C 7.362929 7.831453 9.447000 7.683556 5.978546 29 C 6.583096 7.086904 8.333325 6.649085 5.506991 30 C 7.545432 8.004261 9.448408 7.706627 6.308485 31 C 8.919913 9.326034 10.747601 9.012795 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358792 6.879197 8.610633 6.916156 4.862342 46 H 4.567011 5.222711 6.218392 4.615548 3.712668 47 H 8.302760 8.732980 10.430686 8.659029 6.875661 48 H 7.045933 7.519702 8.582964 6.977679 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173231 25 C 4.905291 4.346988 7.245188 5.578932 5.080778 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120317 7.586623 2.481812 9.422041 8.958022 28 C 10.327251 10.157323 3.780532 11.685495 11.535637 29 C 9.441332 8.755238 3.761825 10.726028 10.116299 30 C 10.472351 9.980838 4.273642 11.795672 11.354932 31 C 11.817828 11.198611 5.702537 13.126732 12.563010 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471772 5.749704 34 H 2.893094 4.124677 4.785625 4.170444 5.119590 35 H 4.558650 3.845910 4.093757 5.577867 4.996512 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632408 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094394 4.392808 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792387 4.898225 7.949044 6.362532 5.538811 45 H 9.254311 9.553978 2.745192 10.622563 10.893551 46 H 7.358399 6.627600 2.668642 8.615049 7.987265 47 H 11.258210 11.187092 4.656342 12.625296 12.564218 48 H 9.781291 8.837854 4.629392 11.011247 10.165670 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808008 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631884 7.932286 0.000000 26 C 8.857076 3.028821 11.109149 1.403415 9.055295 27 C 7.962240 3.776222 9.767657 1.402980 7.730339 28 C 9.890768 4.412160 12.213932 2.425587 9.875013 29 C 9.095164 4.958602 11.002269 2.426154 8.670770 30 C 10.003737 5.219998 12.171354 2.803583 9.704528 31 C 11.227666 6.625271 13.442007 4.232498 10.778012 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645041 3.870572 34 H 2.647805 4.607902 5.110944 6.047225 4.137262 35 H 6.405303 4.866561 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357779 7.591881 38 H 3.678724 5.670394 5.129835 5.621462 3.142204 39 H 4.691798 7.284384 3.373665 7.428690 4.286338 40 H 5.045816 8.512332 2.162479 9.984709 6.327349 41 H 5.781853 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197937 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223118 8.494813 1.081424 45 H 9.016645 2.732670 11.352779 2.165018 9.442265 46 H 7.353254 4.039888 8.862671 2.146716 7.014029 47 H 10.746641 5.072575 13.204202 3.408813 10.791528 48 H 9.416222 5.900276 11.155529 3.409577 8.763988 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809072 6.140964 8.076901 7.520174 8.393513 33 H 5.727330 4.951743 6.827963 6.189589 7.032428 34 H 7.076074 6.504491 8.294664 7.811350 8.625111 35 H 6.233209 4.686435 7.173813 5.873115 7.024606 36 H 7.689881 6.364707 8.749180 7.605090 8.717520 37 H 6.515942 5.551620 7.614023 6.803203 7.744559 38 H 6.946683 5.273889 7.800531 6.349342 7.545202 39 H 8.816281 7.031300 9.703132 8.107495 9.392806 40 H 11.152205 10.244757 12.389580 11.576162 12.589718 41 H 11.226821 9.501254 12.161817 10.581838 11.873462 42 H 9.178224 8.513828 10.292403 9.702718 10.536500 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616589 8.142287 10.323987 8.960421 10.027113 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349523 3.256750 0.000000 34 H 9.986015 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256100 4.744456 0.000000 36 H 9.996923 2.498634 4.714384 4.530199 1.776284 37 H 9.054067 2.475975 4.852740 4.878191 1.774342 38 H 8.712023 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539238 40 H 13.947525 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798434 6.603174 6.119731 5.557036 42 H 11.806679 4.913064 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666828 5.390124 5.922849 44 H 11.003055 6.969288 4.764967 5.189422 7.118213 45 H 4.581694 6.841631 5.921483 7.089551 6.700843 46 H 4.598290 5.573135 4.474304 6.004394 3.824945 47 H 2.675034 8.954895 7.711469 9.130710 8.194651 48 H 2.675932 8.049134 6.686516 8.339401 6.087640 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946955 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509528 5.359268 4.685719 43 H 6.815904 5.592981 6.665693 8.345518 9.351619 44 H 7.263750 8.337789 3.666704 4.672417 7.145977 45 H 8.002531 6.731871 7.467791 9.319660 11.188633 46 H 5.531349 4.935357 4.372025 6.015890 9.490363 47 H 9.736084 8.529783 8.827682 10.759601 13.291320 48 H 7.849301 7.213646 6.441289 8.084043 11.919387 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664036 9.214921 2.259816 10.086316 0.000000 46 H 8.483745 7.969160 4.792887 7.401151 4.297256 47 H 13.212228 11.100671 4.707230 11.247434 2.453508 48 H 10.526891 10.113308 6.344818 8.934436 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889670074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2840 2644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000529 -0.000002595 -0.000001804 2 9 0.000000357 -0.000001882 -0.000000369 3 9 -0.000000226 0.000001222 0.000000267 4 8 -0.000000241 0.000001239 0.000000517 5 7 0.000000083 -0.000000773 0.000002499 6 7 0.000000093 -0.000000211 -0.000001250 7 7 -0.000000168 0.000000345 0.000003191 8 7 0.000000000 -0.000000816 0.000004556 9 7 -0.000000297 0.000001914 -0.000000552 10 6 -0.000000011 0.000000088 0.000000164 11 6 0.000000089 -0.000000311 -0.000001339 12 6 0.000000170 -0.000001078 0.000001169 13 6 -0.000000070 0.000000375 0.000000166 14 6 -0.000000100 0.000000891 -0.000002317 15 6 0.000000184 -0.000000900 -0.000001361 16 6 0.000000103 -0.000000610 -0.000000072 17 6 -0.000000319 0.000001668 0.000000475 18 6 0.000000212 -0.000001030 -0.000001370 19 6 0.000000069 -0.000000354 -0.000000055 20 6 -0.000000382 0.000001970 0.000000513 21 6 0.000000181 -0.000001506 0.000003373 22 6 0.000000479 -0.000002346 -0.000001677 23 6 -0.000000181 0.000000955 0.000000220 24 6 0.000000118 -0.000000412 -0.000001215 25 6 -0.000000115 0.000000214 0.000004355 26 6 0.000000285 -0.000001145 -0.000001459 27 6 -0.000000128 0.000000949 -0.000000817 28 6 0.000000149 -0.000000528 -0.000001387 29 6 -0.000000165 0.000001538 -0.000000556 30 6 -0.000000060 0.000000814 -0.000000897 31 6 -0.000000450 0.000001329 -0.000000580 32 1 0.000000249 -0.000001106 -0.000001654 33 1 0.000000184 -0.000001208 0.000001196 34 1 0.000000345 -0.000002033 0.000000850 35 1 -0.000000254 0.000001690 -0.000002018 36 1 -0.000000175 0.000001305 -0.000002292 37 1 -0.000000015 0.000000580 -0.000003358 38 1 -0.000000276 0.000001288 0.000001525 39 1 -0.000000468 0.000002449 0.000000677 40 1 0.000000216 -0.000001150 -0.000000271 41 1 -0.000000566 0.000002983 0.000000736 42 1 0.000000352 -0.000002433 0.000003072 43 1 0.000000630 -0.000003172 -0.000001858 44 1 -0.000000337 0.000001047 0.000005145 45 1 0.000000447 -0.000002197 -0.000001793 46 1 -0.000000266 0.000001506 -0.000000599 47 1 0.000000227 -0.000001143 -0.000001482 48 1 -0.000000480 0.000002576 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005145 RMS 0.000001399 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 0.000000018 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= 4.00D-11 DEPred=-3.56D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.98467347D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 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 0.000017 0.000004 NO Predicted change in Energy=-1.677420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718973 2.571741 2 9 0 -3.568843 -1.114859 1.743987 3 9 0 -7.012121 -1.112371 -1.424069 4 8 0 -0.871095 0.270598 -1.266949 5 7 0 -2.118236 2.042418 0.710868 6 7 0 1.546814 -1.022801 0.238440 7 7 0 -1.809850 2.736452 -0.406756 8 7 0 -3.471540 3.764284 0.718434 9 7 0 8.643694 0.965898 -1.664651 10 6 0 -1.558201 -0.216474 -0.142145 11 6 0 -0.888706 -1.568581 0.262972 12 6 0 -1.428076 0.804229 1.013333 13 6 0 -3.036806 -0.461682 -0.473975 14 6 0 -0.805905 -2.525836 -0.929186 15 6 0 0.475535 -1.388876 0.874224 16 6 0 -3.968699 -0.894934 0.470494 17 6 0 -3.518009 -0.261967 -1.770235 18 6 0 2.648905 -0.973440 1.062967 19 6 0 -5.305008 -1.120562 0.183596 20 6 0 -4.850698 -0.475132 -2.109712 21 6 0 -3.110329 2.667038 1.364977 22 6 0 2.401548 -1.319458 2.369136 23 6 0 -5.723651 -0.901298 -1.120640 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651641 3.756994 -0.358254 26 6 0 5.123773 -0.594203 1.256815 27 6 0 4.009804 -0.135890 -0.835942 28 6 0 6.332514 -0.201142 0.706599 29 6 0 5.213767 0.258885 -1.397558 30 6 0 6.385030 0.229477 -0.627704 31 6 0 7.630001 0.635324 -1.199662 32 1 0 -1.532183 -2.011897 1.029116 33 1 0 -0.368550 1.026909 1.163408 34 1 0 -1.846962 0.412243 1.940022 35 1 0 -0.149328 -2.116101 -1.698024 36 1 0 -1.796414 -2.689606 -1.361295 37 1 0 -0.407172 -3.491264 -0.606816 38 1 0 -1.060913 1.227198 -1.329418 39 1 0 -2.812356 0.062949 -2.526415 40 1 0 -5.990991 -1.455097 0.952559 41 1 0 -5.211085 -0.316747 -3.119856 42 1 0 -3.525279 2.297389 2.292382 43 1 0 3.084630 -1.357249 3.205625 44 1 0 -2.664870 4.518212 -1.126272 45 1 0 5.105351 -0.931738 2.287798 46 1 0 3.098874 -0.115054 -1.423467 47 1 0 7.238921 -0.227685 1.301954 48 1 0 5.253801 0.591447 -2.429441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617030 4.273531 6.296784 0.000000 5 N 5.082224 3.624913 6.201674 2.933678 0.000000 6 N 2.562475 5.333394 8.719365 3.128157 4.801182 7 N 5.938630 4.748932 6.550725 2.775181 1.351247 8 N 7.163062 4.986709 6.395920 4.786429 2.190048 9 N 9.353603 12.848908 15.794988 9.548446 11.073443 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095546 6.367923 2.392393 3.840790 12 C 3.678669 2.966418 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914542 4.095185 6.384349 2.817512 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304430 16 C 5.229350 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256530 9.976976 4.400742 5.651991 19 C 6.534990 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664770 21 C 5.965217 3.828398 6.106283 4.205250 1.342482 22 C 1.712683 6.006517 10.151278 5.143888 5.872011 23 C 7.496052 3.590946 1.340439 4.994201 5.001890 24 C 3.979873 7.634911 11.136474 5.195809 6.602804 25 C 7.080391 5.384759 6.622724 4.018834 2.089812 26 C 4.705028 8.721811 12.439275 6.561685 7.726352 27 C 4.975406 8.065377 11.080714 4.916724 6.685097 28 C 6.079799 9.997396 13.544348 7.483944 8.743498 29 C 6.293330 9.428187 12.302577 6.086275 7.834840 30 C 6.767832 10.320453 13.487713 7.284344 8.796821 31 C 8.192769 11.710777 14.747763 8.509182 10.032854 32 H 2.768924 2.337456 6.070994 3.304351 4.108797 33 H 3.281925 3.894370 7.443695 2.594455 2.073030 34 H 3.417234 2.309836 6.349836 3.355151 2.059583 35 H 4.381172 4.954090 6.941214 2.530436 5.193519 36 H 4.784079 3.906931 5.449330 3.102890 5.175855 37 H 3.818348 4.601059 7.067700 3.847415 5.940174 38 H 5.212762 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323331 3.857473 40 H 6.936275 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755392 5.459471 42 H 5.871478 3.456309 6.131602 4.880718 2.132127 43 H 2.447494 6.816439 11.110284 6.188826 6.697116 44 H 8.014285 6.386473 7.119743 4.612986 3.131045 45 H 4.436513 8.693152 12.674529 7.056893 7.969474 46 H 4.904954 7.449216 10.160062 3.991726 6.035587 47 H 6.779533 10.853121 14.536371 8.521732 9.646717 48 H 7.116722 9.907978 12.424436 6.242490 8.143327 6 7 8 9 10 6 N 0.000000 7 N 5.080891 0.000000 8 N 6.952011 2.254707 0.000000 9 N 7.611990 10.676785 12.660528 0.000000 10 C 3.230500 2.975420 4.499766 10.382423 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576098 2.428145 3.608965 10.422970 1.547222 13 C 4.672469 3.426077 4.412440 11.827501 1.535093 14 C 3.026178 5.382612 7.027508 10.100893 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314762 4.692223 12.926485 2.578010 17 C 5.501461 3.710445 4.733532 12.223986 2.548253 18 C 1.377274 5.983634 7.747553 6.865744 4.441287 19 C 6.852739 5.238436 5.244938 14.224473 3.868080 20 C 6.836807 4.739313 5.279501 13.578412 3.844315 21 C 6.047560 2.198887 1.323798 12.256818 3.604880 22 C 2.314830 6.472392 7.941185 7.775518 4.816920 23 C 7.397400 5.390797 5.497440 14.498378 4.333290 24 C 2.453697 6.695425 8.589946 5.395711 5.549988 25 C 6.389798 1.323809 1.353345 11.708181 4.126835 26 C 3.743717 7.869933 9.652236 4.833087 6.837291 27 C 2.829704 6.504069 8.578925 4.834629 5.611642 28 C 4.878239 8.727377 10.575643 3.510892 7.936245 29 C 4.214944 7.513403 9.602073 3.512208 6.903737 30 C 5.072153 8.572619 10.557411 2.592130 7.970543 31 C 6.467045 9.703309 11.692463 1.163215 9.288001 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953895 2.732270 4.161703 9.445749 2.160033 34 H 4.058626 3.303134 3.920167 11.106488 2.194103 35 H 2.796801 5.288854 7.173234 9.317568 2.830948 36 H 4.063812 5.509395 6.984555 11.065740 2.767571 37 H 3.259728 6.386860 7.986840 10.144135 3.502147 38 H 3.784299 1.920953 4.054827 9.713911 1.934193 39 H 5.275002 3.556064 4.966231 11.523847 2.708455 40 H 7.583888 6.074435 5.800378 15.062703 4.730982 41 H 7.579305 5.315199 5.866285 13.989914 4.713850 42 H 6.400662 3.228130 2.152204 12.865259 4.014452 43 H 3.358708 7.332368 8.683293 7.747245 5.836507 44 H 7.092499 2.103195 2.149898 11.865598 4.960894 45 H 4.107473 8.278662 9.903463 5.634071 7.128755 46 H 2.448434 5.767179 7.925108 5.654349 4.831192 47 H 5.844942 9.673988 11.445099 3.492674 8.914870 48 H 4.844082 7.654244 9.803447 3.495211 7.231032 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823900 4.489788 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447960 5.911970 4.279522 2.220753 19 C 4.439678 4.407254 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629882 6.126948 5.435964 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940820 5.567722 7.048562 5.332427 3.584192 25 C 5.644077 3.478100 4.237803 6.573177 6.146399 26 C 6.171470 6.703851 8.343155 6.608394 4.731172 27 C 5.220691 5.820153 7.063418 5.376949 4.121371 28 C 7.362928 7.831451 9.446999 7.683555 5.978546 29 C 6.583097 7.086881 8.333317 6.649097 5.506991 30 C 7.545432 8.004247 9.448403 7.706632 6.308485 31 C 8.919913 9.326019 10.747595 9.012801 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126331 35 H 2.166094 4.185090 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442557 37 H 2.164513 4.703019 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872408 2.130288 3.644008 4.947967 40 H 5.149924 5.091998 3.427693 5.618947 6.467340 41 H 5.629704 5.714105 3.427708 5.393025 7.031344 42 H 5.100563 2.874674 3.937489 6.406012 5.621943 43 H 4.948865 5.462843 7.198157 5.796422 3.499115 44 H 6.491055 4.461079 5.036186 7.287880 6.982680 45 H 6.358790 6.879209 8.610636 6.916145 4.862340 46 H 4.567013 5.222677 6.218380 4.615569 3.712669 47 H 8.302759 8.732983 10.430688 8.659024 6.875660 48 H 7.045935 7.519671 8.582953 6.977696 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823785 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771544 4.309852 6.820049 4.534114 4.997557 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804680 1.470268 9.270599 9.173230 25 C 4.905293 4.346991 7.245182 5.578935 5.080782 26 C 9.131363 9.162631 2.511249 10.497062 10.527951 27 C 8.120310 7.586617 2.481812 9.422036 8.958017 28 C 10.327250 10.157323 3.780532 11.685495 11.535637 29 C 9.441324 8.755232 3.761825 10.726022 10.116295 30 C 10.472347 9.980835 4.273641 11.795669 11.354929 31 C 11.817823 11.198607 5.702537 13.126728 12.563007 32 H 2.737932 3.852547 4.308252 3.967819 4.819380 33 H 4.139407 4.492945 3.621673 5.471772 5.749704 34 H 2.893094 4.124677 4.785620 4.170444 5.119591 35 H 4.558652 3.845912 4.093757 5.577869 4.996514 36 H 3.360821 3.004089 5.346319 4.142320 3.846125 37 H 4.537180 4.632408 4.297349 5.498525 5.576798 38 H 4.024717 2.906759 4.932450 5.080702 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702274 4.801585 7.094387 4.392813 5.368616 43 H 7.579190 8.339884 2.219944 8.920465 9.591682 44 H 5.792390 4.898228 7.949038 6.362535 5.538815 45 H 9.254314 9.553981 2.745192 10.622565 10.893553 46 H 7.358389 6.627591 2.668642 8.615041 7.987258 47 H 11.258211 11.187093 4.656342 12.625297 12.564219 48 H 9.781281 8.837845 4.629392 11.011239 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073535 8.852810 0.000000 24 C 7.807995 2.539193 9.807578 0.000000 25 C 2.089958 7.664447 5.631888 7.932274 0.000000 26 C 8.857077 3.028821 11.109149 1.403415 9.055298 27 C 7.962207 3.776221 9.767653 1.402980 7.730303 28 C 9.890763 4.412160 12.213932 2.425587 9.875009 29 C 9.095129 4.958601 11.002264 2.426154 8.670731 30 C 10.003715 5.219998 12.171351 2.803583 9.704504 31 C 11.227641 6.625270 13.442003 4.232497 10.777985 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825266 6.132860 4.645031 3.870572 34 H 2.647806 4.607902 5.110944 6.047217 4.137263 35 H 6.405304 4.866559 5.734300 4.896560 6.523021 36 H 6.152444 5.780684 4.321938 6.396365 6.579982 37 H 7.008545 4.632703 5.936067 5.357784 7.591882 38 H 3.678724 5.670397 5.129835 5.621457 3.142204 39 H 4.691801 7.284385 3.373665 7.428689 4.286341 40 H 5.045820 8.512332 2.162479 9.984707 6.327352 41 H 5.781858 9.438572 2.145062 9.846775 5.547303 42 H 1.081159 6.943684 5.168477 8.197924 3.149534 43 H 7.613172 1.080622 9.823964 2.948922 8.471217 44 H 3.135538 8.483210 6.223122 8.494801 1.081424 45 H 9.016661 2.732671 11.352781 2.165017 9.442284 46 H 7.353207 4.039887 8.862664 2.146716 7.013976 47 H 10.746645 5.072576 13.204203 3.408813 10.791533 48 H 9.416175 5.900275 11.155523 3.409577 8.763933 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140966 8.076900 7.520176 8.393514 33 H 5.727332 4.951715 6.827960 6.189561 7.032412 34 H 7.076076 6.504470 8.294661 7.811328 8.625098 35 H 6.233205 4.686449 7.173811 5.873128 7.024611 36 H 7.689877 6.364718 8.749178 7.605101 8.717524 37 H 6.515937 5.551640 7.614022 6.803223 7.744569 38 H 6.946686 5.273870 7.800531 6.349322 7.545192 39 H 8.816282 7.031295 9.703132 8.107489 9.392803 40 H 11.152205 10.244752 12.389579 11.576156 12.589715 41 H 11.226821 9.501250 12.161817 10.581834 11.873460 42 H 9.178224 8.513796 10.292397 9.702684 10.536479 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616592 8.142250 10.323984 8.960379 10.027089 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349506 3.256750 0.000000 34 H 9.986000 2.608695 1.779508 0.000000 35 H 8.266599 3.059483 4.256098 4.744456 0.000000 36 H 9.996929 2.498634 4.714383 4.530200 1.776285 37 H 9.054078 2.475975 4.852739 4.878190 1.774342 38 H 8.712011 4.034416 2.594931 3.459951 3.484897 39 H 10.541855 4.311105 4.529482 4.582908 3.539239 40 H 13.947520 4.494091 6.149525 4.651346 6.448840 41 H 13.018720 5.798432 6.603175 6.119732 5.557037 42 H 11.806654 4.913066 3.585197 2.548467 6.841000 43 H 6.636060 5.145942 4.666830 5.390125 5.922847 44 H 11.003026 6.969289 4.764968 5.189423 7.118213 45 H 4.581693 6.841629 5.921498 7.089562 6.700831 46 H 4.598290 5.573138 4.474263 6.004364 3.824969 47 H 2.675034 8.954894 7.711473 9.130713 8.194645 48 H 2.675931 8.049136 6.686480 8.339374 6.087659 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946959 6.144645 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419381 7.185850 4.509528 5.359271 4.685725 43 H 6.815903 5.592978 6.665697 8.345519 9.351619 44 H 7.263751 8.337789 3.666704 4.672421 7.145980 45 H 8.002521 6.731854 7.467802 9.319664 11.188636 46 H 5.531368 4.935389 4.371992 6.015881 9.490356 47 H 9.736079 8.529776 8.827687 10.759603 13.291320 48 H 7.849317 7.213674 6.441261 8.084034 11.919379 41 42 43 44 45 41 H 0.000000 42 H 6.242434 0.000000 43 H 10.483952 7.607975 0.000000 44 H 5.816736 4.166479 9.292100 0.000000 45 H 11.664038 9.214936 2.259819 10.086335 0.000000 46 H 8.483739 7.969116 4.792885 7.401096 4.297256 47 H 13.212229 11.100673 4.707231 11.247440 2.453508 48 H 10.526885 10.113263 6.344816 8.934376 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740140 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892004822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2346 1732. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000528 -0.000002714 -0.000001858 2 9 0.000000370 -0.000001867 -0.000000385 3 9 -0.000000260 0.000001222 0.000000254 4 8 -0.000000185 0.000001258 0.000000493 5 7 0.000000014 -0.000000703 0.000002513 6 7 0.000000062 -0.000000391 -0.000001173 7 7 0.000000025 0.000000375 0.000003116 8 7 0.000000134 -0.000000879 0.000004553 9 7 -0.000000396 0.000001881 -0.000000512 10 6 -0.000000017 0.000000041 0.000000200 11 6 0.000000108 -0.000000297 -0.000001323 12 6 0.000000185 -0.000001114 0.000001099 13 6 -0.000000097 0.000000384 0.000000171 14 6 -0.000000119 0.000000875 -0.000002319 15 6 0.000000182 -0.000000705 -0.000001385 16 6 0.000000140 -0.000000640 -0.000000033 17 6 -0.000000332 0.000001689 0.000000458 18 6 0.000000254 -0.000000982 -0.000001376 19 6 0.000000005 -0.000000345 -0.000000120 20 6 -0.000000421 0.000001953 0.000000518 21 6 0.000000084 -0.000001439 0.000003350 22 6 0.000000492 -0.000002260 -0.000001668 23 6 -0.000000104 0.000000955 0.000000261 24 6 0.000000100 -0.000000431 -0.000001223 25 6 -0.000000285 0.000000129 0.000004465 26 6 0.000000229 -0.000001130 -0.000001485 27 6 -0.000000188 0.000000911 -0.000000765 28 6 0.000000070 -0.000000595 -0.000001184 29 6 -0.000000354 0.000001514 -0.000000614 30 6 -0.000000153 0.000000777 -0.000000856 31 6 -0.000000000 0.000001472 -0.000000784 32 1 0.000000256 -0.000001134 -0.000001651 33 1 0.000000181 -0.000001195 0.000001193 34 1 0.000000317 -0.000002018 0.000000863 35 1 -0.000000256 0.000001694 -0.000002008 36 1 -0.000000181 0.000001301 -0.000002296 37 1 -0.000000017 0.000000576 -0.000003370 38 1 -0.000000277 0.000001341 0.000001491 39 1 -0.000000460 0.000002456 0.000000684 40 1 0.000000240 -0.000001154 -0.000000260 41 1 -0.000000565 0.000002986 0.000000741 42 1 0.000000336 -0.000002421 0.000003090 43 1 0.000000647 -0.000003164 -0.000001853 44 1 -0.000000325 0.000001019 0.000005160 45 1 0.000000453 -0.000002173 -0.000001779 46 1 -0.000000242 0.000001484 -0.000000607 47 1 0.000000277 -0.000001114 -0.000001464 48 1 -0.000000453 0.000002565 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005160 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000039 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= -1.68D-11 DEPred=-1.68D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.17700152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00001 0.00001 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D4 3.13371 -0.00000 0.00000 0.00001 0.00001 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 -0.98498 D11 1.10104 0.00000 0.00000 -0.00000 -0.00000 1.10104 D12 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D13 2.12110 -0.00000 0.00000 -0.00001 -0.00001 2.12109 D14 -2.07607 0.00000 0.00000 -0.00001 -0.00001 -2.07608 D15 -0.01680 -0.00000 0.00000 -0.00001 -0.00001 -0.01681 D16 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D18 -3.11348 -0.00000 0.00000 0.00001 0.00001 -3.11347 D19 0.03504 0.00000 0.00000 0.00001 0.00001 0.03504 D20 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00705 D21 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11972 D22 0.00375 0.00000 0.00000 0.00000 0.00000 0.00376 D23 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13434 D24 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00001 -0.00001 -0.91719 D31 1.25163 -0.00000 0.00000 -0.00001 -0.00001 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00001 -0.00001 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00001 -0.00001 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00001 -0.00001 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00001 -0.00001 1.22980 D36 1.17901 0.00000 0.00000 -0.00001 -0.00001 1.17901 D37 -2.93536 0.00000 0.00000 -0.00001 -0.00001 -2.93537 D38 -0.88697 0.00000 0.00000 -0.00001 -0.00001 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07258 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 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-2.16756 -0.00000 0.00000 -0.00003 -0.00003 -2.16759 D66 0.94316 -0.00000 0.00000 -0.00004 -0.00004 0.94312 D67 -0.10331 -0.00000 0.00000 -0.00003 -0.00003 -0.10334 D68 3.00741 -0.00000 0.00000 -0.00004 -0.00004 3.00737 D69 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D70 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D72 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D73 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D79 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00131 D86 -3.13622 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D87 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D88 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05423 -0.00000 0.00000 -0.00008 -0.00008 -3.05431 D90 0.08794 -0.00000 0.00000 -0.00008 -0.00008 0.08787 D91 0.09133 -0.00000 0.00000 -0.00008 -0.00008 0.09124 D92 -3.04968 -0.00000 0.00000 -0.00008 -0.00008 -3.04977 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 -0.00001 -0.00001 -3.13700 D102 0.01135 -0.00000 0.00000 -0.00001 -0.00001 0.01133 D103 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13082 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D105 3.13781 0.00000 0.00000 0.00001 0.00001 3.13781 D106 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00182 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.772204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718925 2.571740 2 9 0 -3.568844 -1.114895 1.743967 3 9 0 -7.012106 -1.112385 -1.424106 4 8 0 -0.871093 0.270647 -1.266926 5 7 0 -2.118276 2.042417 0.710912 6 7 0 1.546828 -1.022793 0.238433 7 7 0 -1.809888 2.736476 -0.406696 8 7 0 -3.471614 3.764255 0.718490 9 7 0 8.643733 0.965786 -1.664688 10 6 0 -1.558203 -0.216453 -0.142135 11 6 0 -0.888696 -1.568559 0.262962 12 6 0 -1.428100 0.804233 1.013360 13 6 0 -3.036803 -0.461671 -0.473980 14 6 0 -0.805887 -2.525796 -0.929209 15 6 0 0.475544 -1.388850 0.874218 16 6 0 -3.968696 -0.894952 0.470476 17 6 0 -3.518002 -0.261935 -1.770238 18 6 0 2.648914 -0.973419 1.062964 19 6 0 -5.305001 -1.120589 0.183567 20 6 0 -4.850688 -0.475108 -2.109726 21 6 0 -3.110390 2.667005 1.365019 22 6 0 2.401550 -1.319412 2.369138 23 6 0 -5.723640 -0.901303 -1.120666 24 6 0 3.943681 -0.566211 0.497768 25 6 0 -2.651702 3.756999 -0.358187 26 6 0 5.123769 -0.594106 1.256840 27 6 0 4.009843 -0.136011 -0.835987 28 6 0 6.332516 -0.201074 0.706616 29 6 0 5.213812 0.258734 -1.397610 30 6 0 6.385057 0.229420 -0.627726 31 6 0 7.630034 0.635237 -1.199692 32 1 0 -1.532169 -2.011892 1.029100 33 1 0 -0.368578 1.026927 1.163447 34 1 0 -1.846987 0.412226 1.940040 35 1 0 -0.149315 -2.116045 -1.698041 36 1 0 -1.796396 -2.689569 -1.361319 37 1 0 -0.407145 -3.491225 -0.606854 38 1 0 -1.060923 1.227246 -1.329382 39 1 0 -2.812349 0.063004 -2.526408 40 1 0 -5.990983 -1.455146 0.952521 41 1 0 -5.211071 -0.316707 -3.119869 42 1 0 -3.525345 2.297332 2.292413 43 1 0 3.084628 -1.357198 3.205630 44 1 0 -2.664937 4.518229 -1.126192 45 1 0 5.105329 -0.931538 2.287856 46 1 0 3.098927 -0.115248 -1.423537 47 1 0 7.238909 -0.227542 1.301997 48 1 0 5.253864 0.591201 -2.429524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437272 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617010 4.273531 6.296787 0.000000 5 N 5.082194 3.624910 6.201665 2.933679 0.000000 6 N 2.562474 5.333405 8.719370 3.128168 4.801222 7 N 5.938599 4.748931 6.550720 2.775184 1.351247 8 N 7.163032 4.986698 6.395890 4.786427 2.190047 9 N 9.353606 12.848937 15.794998 9.548473 11.073547 10 C 3.865663 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678641 2.966416 6.387158 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419784 2.918581 14 C 3.914557 4.095173 6.384341 2.817517 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304435 16 C 5.229344 1.352789 3.591526 3.737958 3.479943 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256540 9.976980 4.400742 5.652018 19 C 6.534988 2.334336 2.344971 4.868163 4.520831 20 C 7.403643 4.111375 2.355404 4.135654 4.664761 21 C 5.965189 3.828387 6.106258 4.205248 1.342482 22 C 1.712683 6.006519 10.151280 5.143874 5.872004 23 C 7.496050 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634926 11.136480 5.195818 6.602855 25 C 7.080360 5.384752 6.622703 4.018834 2.089810 26 C 4.705028 8.721814 12.439275 6.561674 7.726352 27 C 4.975407 8.065412 11.080729 4.916769 6.685229 28 C 6.079800 9.997405 13.544350 7.483941 8.743521 29 C 6.293332 9.428224 12.302592 6.086320 7.834980 30 C 6.767834 10.320478 13.487722 7.284366 8.796908 31 C 8.192771 11.710805 14.747774 8.509208 10.032951 32 H 2.768926 2.337452 6.071001 3.304352 4.108794 33 H 3.281893 3.894369 7.443692 2.594454 2.073030 34 H 3.417210 2.309835 6.349833 3.355152 2.059582 35 H 4.381185 4.954079 6.941201 2.530439 5.193522 36 H 4.784091 3.906913 5.449320 3.102898 5.175851 37 H 3.818375 4.601048 7.067694 3.847418 5.940174 38 H 5.212738 4.606601 6.395266 0.977250 2.438298 39 H 6.468843 4.493978 4.498285 2.323335 3.857467 40 H 6.936273 2.570782 2.609316 5.841026 5.223906 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871454 3.456296 6.131573 4.880717 2.132129 43 H 2.447494 6.816440 11.110285 6.188809 6.697105 44 H 8.014253 6.386466 7.119722 4.612986 3.131044 45 H 4.436514 8.693141 12.674526 7.056865 7.969418 46 H 4.904956 7.449265 10.160082 3.991804 6.035776 47 H 6.779534 10.853122 14.536369 8.521719 9.646709 48 H 7.116724 9.908025 12.424456 6.242555 8.143513 6 7 8 9 10 6 N 0.000000 7 N 5.080929 0.000000 8 N 6.952053 2.254708 0.000000 9 N 7.611989 10.676894 12.660671 0.000000 10 C 3.230516 2.975421 4.499761 10.382454 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576134 2.428144 3.608964 10.423045 1.547222 13 C 4.672479 3.426076 4.412425 11.827525 1.535093 14 C 3.026164 5.382615 7.027500 10.100861 2.553142 15 C 1.298411 4.886948 6.492980 8.871847 2.558050 16 C 5.521883 4.314760 4.692207 12.926509 2.578009 17 C 5.501469 3.710440 4.733510 12.224002 2.548253 18 C 1.377274 5.983655 7.747585 6.865745 4.441295 19 C 6.852746 5.238433 5.244916 14.224492 3.868079 20 C 6.836813 4.739308 5.279474 13.578424 3.844316 21 C 6.047601 2.198888 1.323797 12.256944 3.604875 22 C 2.314830 6.472379 7.941181 7.775521 4.816914 23 C 7.397405 5.390793 5.497413 14.498392 4.333290 24 C 2.453697 6.695473 8.590009 5.395713 5.550004 25 C 6.389837 1.323809 1.353345 11.708316 4.126831 26 C 3.743720 7.869926 9.652240 4.833088 6.837288 27 C 2.829700 6.504209 8.579083 4.834629 5.611688 28 C 4.878241 8.727394 10.575677 3.510893 7.936251 29 C 4.214941 7.513553 9.602249 3.512208 6.903783 30 C 5.072153 8.572707 10.557524 2.592131 7.970570 31 C 6.467045 9.703411 11.692595 1.163215 9.288031 32 H 3.329218 4.968465 6.100967 10.939472 2.143846 33 H 2.953943 2.732267 4.161705 9.445836 2.160034 34 H 4.058660 3.303133 3.920165 11.106561 2.194103 35 H 2.796790 5.288860 7.173229 9.317537 2.830947 36 H 4.063803 5.509397 6.984540 11.065710 2.767571 37 H 3.259705 6.386863 7.986833 10.144080 3.502147 38 H 3.784321 1.920956 4.054828 9.713966 1.934195 39 H 5.275009 3.556059 4.966211 11.523861 2.708456 40 H 7.583894 6.074433 5.800357 15.062723 4.730980 41 H 7.579310 5.315193 5.866256 13.989922 4.713851 42 H 6.400703 3.228131 2.152203 12.865384 4.014447 43 H 3.358707 7.332350 8.683286 7.747251 5.836499 44 H 7.092538 2.103195 2.149897 11.865742 4.960891 45 H 4.107480 8.278597 9.903400 5.634071 7.128735 46 H 2.448427 5.767387 7.925328 5.654349 4.831262 47 H 5.844945 9.673973 11.445096 3.492676 8.914865 48 H 4.844078 7.654451 9.803685 3.495210 7.231093 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823890 4.489790 17 C 3.571333 3.640442 1.397044 3.631524 4.920517 18 C 3.675443 4.447983 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827835 20 C 4.745805 4.806712 2.442544 4.686081 6.173134 21 C 4.908202 2.534498 3.629868 6.126940 5.435970 22 C 3.914558 4.584127 6.196348 4.756270 2.439079 23 C 5.073099 5.090637 2.798315 5.182656 6.530478 24 C 4.940821 5.567763 7.048574 5.332414 3.584192 25 C 5.644075 3.478098 4.237792 6.573174 6.146402 26 C 6.171474 6.703852 8.343154 6.608408 4.731175 27 C 5.220686 5.820255 7.063450 5.376897 4.121369 28 C 7.362931 7.831469 9.447003 7.683558 5.978548 29 C 6.583093 7.086984 8.333351 6.649045 5.506989 30 C 7.545432 8.004311 9.448423 7.706607 6.308485 31 C 8.919912 9.326090 10.747618 9.012772 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575300 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185094 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699909 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408776 2.736468 3.782923 3.749739 39 H 3.760722 3.872405 2.130287 3.644012 4.947967 40 H 5.149921 5.091994 3.427693 5.618934 6.467341 41 H 5.629707 5.714101 3.427708 5.393024 7.031345 42 H 5.100559 2.874675 3.937474 6.406002 5.621951 43 H 4.948866 5.462833 7.198154 5.796432 3.499115 44 H 6.491053 4.461078 5.036176 7.287878 6.982682 45 H 6.358799 6.879167 8.610623 6.916187 4.862347 46 H 4.567004 5.222823 6.218428 4.615482 3.712665 47 H 8.302763 8.732979 10.430684 8.659041 6.875663 48 H 7.045927 7.519806 8.582998 6.977621 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003734 0.000000 20 C 2.758916 1.391670 8.158327 2.425333 0.000000 21 C 3.771529 4.309834 6.820081 4.534094 4.997535 22 C 6.660715 7.300259 1.373678 8.012938 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919251 7.804688 1.470268 9.270609 9.173236 25 C 4.905283 4.346974 7.245209 5.578921 5.080762 26 C 9.131364 9.162628 2.511250 10.497064 10.527949 27 C 8.120340 7.586641 2.481812 9.422059 8.958035 28 C 10.327256 10.157323 3.780533 11.685500 11.535637 29 C 9.441356 8.755257 3.761825 10.726047 10.116313 30 C 10.472367 9.980849 4.273642 11.795685 11.354939 31 C 11.817846 11.198623 5.702538 13.126747 12.563019 32 H 2.737934 3.852555 4.308251 3.967822 4.819388 33 H 4.139406 4.492944 3.621703 5.471770 5.749702 34 H 2.893093 4.124675 4.785645 4.170442 5.119588 35 H 4.558641 3.845905 4.093755 5.577856 4.996505 36 H 3.360805 3.004089 5.346316 4.142304 3.846121 37 H 4.537171 4.632409 4.297341 5.498516 5.576797 38 H 4.024718 2.906759 4.932457 5.080703 4.227205 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702255 4.801566 7.094422 4.392789 5.368592 43 H 7.579190 8.339879 2.219944 8.920467 9.591680 44 H 5.792380 4.898212 7.949064 6.362521 5.538796 45 H 9.254304 9.553969 2.745194 10.622558 10.893545 46 H 7.358432 6.627629 2.668642 8.615074 7.987285 47 H 11.258209 11.187088 4.656342 12.625296 12.564214 48 H 9.781322 8.837880 4.629392 11.011272 10.165690 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073512 8.852810 0.000000 24 C 7.808056 2.539194 9.807585 0.000000 25 C 2.089957 7.664438 5.631869 7.932332 0.000000 26 C 8.857083 3.028820 11.109149 1.403416 9.055296 27 C 7.962352 3.776224 9.767671 1.402980 7.730460 28 C 9.890796 4.412160 12.213934 2.425587 9.875036 29 C 9.095286 4.958604 11.002284 2.426154 8.670904 30 C 10.003818 5.220000 12.171363 2.803584 9.704612 31 C 11.227758 6.625273 13.442017 4.232499 10.778109 32 H 4.949313 4.213001 4.839766 5.688343 6.038048 33 H 3.201253 3.825258 6.132857 4.645083 3.870571 34 H 2.647804 4.607902 5.110941 6.047258 4.137260 35 H 6.405300 4.866568 5.734287 4.896549 6.523020 36 H 6.152429 5.780691 4.321927 6.396354 6.579974 37 H 7.008539 4.632717 5.936060 5.357760 7.591879 38 H 3.678725 5.670382 5.129836 5.621479 3.142204 39 H 4.691785 7.284379 3.373665 7.428694 4.286325 40 H 5.045800 8.512335 2.162480 9.984717 6.327338 41 H 5.781834 9.438570 2.145062 9.846778 5.547281 42 H 1.081159 6.943688 5.168450 8.197987 3.149533 43 H 7.613167 1.080622 9.823964 2.948923 8.471204 44 H 3.135537 8.483199 6.223104 8.494858 1.081424 45 H 9.016606 2.732668 11.352775 2.165018 9.442217 46 H 7.353407 4.039892 8.862691 2.146716 7.014200 47 H 10.746644 5.072575 13.204201 3.408813 10.791523 48 H 9.416383 5.900279 11.155549 3.409577 8.764171 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412599 2.412169 1.403052 1.401925 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809075 6.140959 8.076901 7.520168 8.393511 33 H 5.727333 4.951841 6.827982 6.189686 7.032489 34 H 7.076080 6.504563 8.294682 7.811424 8.625160 35 H 6.233221 4.686392 7.173816 5.873072 7.024586 36 H 7.689890 6.364671 8.749182 7.605053 8.717502 37 H 6.515955 5.551553 7.614022 6.803136 7.744524 38 H 6.946674 5.273952 7.800534 6.349407 7.545237 39 H 8.816276 7.031318 9.703131 8.107513 9.392815 40 H 11.152207 10.244774 12.389585 11.576180 12.589731 41 H 11.226818 9.501264 12.161816 10.581848 11.873467 42 H 9.178235 8.513936 10.292435 9.702836 10.536581 43 H 2.922018 4.322266 4.257989 5.323014 5.301396 44 H 9.616588 8.142411 10.324010 8.960562 10.027201 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349589 3.256749 0.000000 34 H 9.986069 2.608692 1.779508 0.000000 35 H 8.266570 3.059483 4.256109 4.744458 0.000000 36 H 9.996902 2.498633 4.714387 4.530195 1.776284 37 H 9.054027 2.475975 4.852747 4.878191 1.774341 38 H 8.712062 4.034418 2.594931 3.459953 3.484901 39 H 10.541869 4.311113 4.529480 4.582907 3.539237 40 H 13.947539 4.494091 6.149522 4.651342 6.448826 41 H 13.018727 5.798441 6.603172 6.119729 5.557030 42 H 11.806771 4.913057 3.585202 2.548466 6.840994 43 H 6.636066 5.145942 4.666818 5.390121 5.922857 44 H 11.003158 6.969285 4.764967 5.189420 7.118214 45 H 4.581693 6.841638 5.921447 7.089525 6.700875 46 H 4.598290 5.573126 4.474442 6.004493 3.824869 47 H 2.675035 8.954897 7.711468 9.130712 8.194665 48 H 2.675932 8.049125 6.686639 8.339496 6.087577 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156937 4.701302 2.419881 0.000000 40 H 4.946940 6.144633 6.058697 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500049 4.299845 42 H 6.419362 7.185842 4.509530 5.359256 4.685700 43 H 6.815910 5.592994 6.665679 8.345512 9.351621 44 H 7.263746 8.337788 3.666704 4.672405 7.145967 45 H 8.002560 6.731918 7.467759 9.319650 11.188630 46 H 5.531292 4.935255 4.372128 6.015919 9.490387 47 H 9.736096 8.529800 8.827671 10.759595 13.291320 48 H 7.849247 7.213553 6.441382 8.084069 11.919411 41 42 43 44 45 41 H 0.000000 42 H 6.242409 0.000000 43 H 10.483949 7.607976 0.000000 44 H 5.816713 4.166478 9.292084 0.000000 45 H 11.664031 9.214888 2.259806 10.086264 0.000000 46 H 8.483761 7.969304 4.792893 7.401328 4.297257 47 H 13.212223 11.100679 4.707227 11.247427 2.453506 48 H 10.526905 10.113460 6.344824 8.934632 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740153 0.0625196 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881463422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000004 -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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3278 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 353. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1286 576. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000504 -0.000002082 -0.000001502 2 9 0.000000305 -0.000001949 -0.000000350 3 9 -0.000000060 0.000001221 0.000000315 4 8 -0.000000482 0.000001108 0.000000691 5 7 0.000000465 -0.000001411 0.000002749 6 7 0.000000132 0.000000479 -0.000001431 7 7 -0.000000801 0.000000253 0.000003387 8 7 -0.000000232 -0.000000799 0.000004246 9 7 -0.000000131 0.000001954 -0.000000600 10 6 0.000000039 0.000000212 -0.000000085 11 6 0.000000071 -0.000000375 -0.000001305 12 6 0.000000121 -0.000001034 0.000001415 13 6 0.000000076 0.000000347 0.000000319 14 6 -0.000000023 0.000000950 -0.000002247 15 6 0.000000244 -0.000001680 -0.000001462 16 6 -0.000000069 -0.000000507 -0.000000231 17 6 -0.000000314 0.000001595 0.000000470 18 6 0.000000170 -0.000001133 -0.000001429 19 6 0.000000358 -0.000000389 0.000000178 20 6 -0.000000214 0.000002054 0.000000479 21 6 0.000000388 -0.000001391 0.000003342 22 6 0.000000412 -0.000002698 -0.000001827 23 6 -0.000000544 0.000000927 0.000000120 24 6 0.000000116 -0.000000347 -0.000001181 25 6 0.000000042 0.000000992 0.000004219 26 6 0.000000173 -0.000001225 -0.000001343 27 6 -0.000000059 0.000000963 -0.000000770 28 6 0.000000387 -0.000000495 -0.000001354 29 6 -0.000000242 0.000001575 -0.000000797 30 6 -0.000000136 0.000000773 -0.000000812 31 6 -0.000000613 0.000001314 -0.000000532 32 1 0.000000210 -0.000000958 -0.000001713 33 1 0.000000236 -0.000001233 0.000001199 34 1 0.000000463 -0.000002097 0.000000810 35 1 -0.000000231 0.000001676 -0.000002089 36 1 -0.000000166 0.000001304 -0.000002299 37 1 -0.000000005 0.000000609 -0.000003332 38 1 -0.000000299 0.000001101 0.000001680 39 1 -0.000000489 0.000002454 0.000000627 40 1 0.000000131 -0.000001140 -0.000000331 41 1 -0.000000564 0.000002982 0.000000717 42 1 0.000000482 -0.000002544 0.000002954 43 1 0.000000578 -0.000003207 -0.000001827 44 1 -0.000000332 0.000001077 0.000005107 45 1 0.000000446 -0.000002173 -0.000001853 46 1 -0.000000282 0.000001513 -0.000000587 47 1 0.000000194 -0.000001139 -0.000001511 48 1 -0.000000453 0.000002573 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005107 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000115 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= 1.46D-11 DEPred=-2.77D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.59085612D-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: 0.49324 0.50676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79315 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91953 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.115816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571737 2 9 0 -3.568843 -1.114874 1.743980 3 9 0 -7.012117 -1.112372 -1.424080 4 8 0 -0.871095 0.270615 -1.266942 5 7 0 -2.118247 2.042417 0.710885 6 7 0 1.546818 -1.022798 0.238436 7 7 0 -1.809860 2.736461 -0.406732 8 7 0 -3.471561 3.764275 0.718459 9 7 0 8.643707 0.965862 -1.664662 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568575 0.262965 12 6 0 -1.428083 0.804228 1.013343 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805899 -2.525822 -0.929198 15 6 0 0.475538 -1.388871 0.874219 16 6 0 -3.968698 -0.894941 0.470487 17 6 0 -3.518008 -0.261953 -1.770235 18 6 0 2.648907 -0.973435 1.062964 19 6 0 -5.305006 -1.120571 0.183586 20 6 0 -4.850696 -0.475119 -2.109715 21 6 0 -3.110346 2.667026 1.364995 22 6 0 2.401548 -1.319449 2.369134 23 6 0 -5.723648 -0.901297 -1.120648 24 6 0 3.943671 -0.566211 0.497773 25 6 0 -2.651658 3.756997 -0.358226 26 6 0 5.123767 -0.594150 1.256830 27 6 0 4.009820 -0.135950 -0.835964 28 6 0 6.332510 -0.201098 0.706611 29 6 0 5.213785 0.258815 -1.397581 30 6 0 6.385038 0.229459 -0.627711 31 6 0 7.630011 0.635296 -1.199671 32 1 0 -1.532179 -2.011898 1.029106 33 1 0 -0.368557 1.026912 1.163421 34 1 0 -1.846969 0.412234 1.940028 35 1 0 -0.149325 -2.116080 -1.698034 36 1 0 -1.796409 -2.689592 -1.361309 37 1 0 -0.407163 -3.491251 -0.606836 38 1 0 -1.060917 1.227215 -1.329405 39 1 0 -2.812356 0.062972 -2.526412 40 1 0 -5.990989 -1.455114 0.952546 41 1 0 -5.211082 -0.316728 -3.119859 42 1 0 -3.525297 2.297368 2.292397 43 1 0 3.084628 -1.357242 3.205624 44 1 0 -2.664889 4.518220 -1.126238 45 1 0 5.105336 -0.931633 2.287829 46 1 0 3.098897 -0.115153 -1.423502 47 1 0 7.238910 -0.227600 1.301980 48 1 0 5.253828 0.591330 -2.429480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801193 7 N 5.938620 4.748933 6.550724 2.775182 1.351247 8 N 7.163052 4.986707 6.395913 4.786428 2.190048 9 N 9.353604 12.848917 15.794992 9.548456 11.073475 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678659 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976978 4.400743 5.651997 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965207 3.828396 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136476 5.195813 6.602818 25 C 7.080381 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561678 7.726338 27 C 4.975406 8.065391 11.080721 4.916744 6.685150 28 C 6.079800 9.997395 13.544348 7.483940 8.743493 29 C 6.293331 9.428202 12.302583 6.086295 7.834894 30 C 6.767833 10.320460 13.487716 7.284352 8.796847 31 C 8.192770 11.710786 14.747767 8.509191 10.032884 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281915 3.894370 7.443695 2.594454 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102892 5.175855 37 H 3.818356 4.601056 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871469 3.456307 6.131594 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697112 44 H 8.014274 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056878 7.969434 46 H 4.904955 7.449237 10.160072 3.991763 6.035670 47 H 6.779534 10.853116 14.536368 8.521723 9.646696 48 H 7.116723 9.907997 12.424445 6.242519 8.143404 6 7 8 9 10 6 N 0.000000 7 N 5.080902 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611989 10.676819 12.660572 0.000000 10 C 3.230505 2.975420 4.499765 10.382433 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422993 1.547222 13 C 4.672472 3.426077 4.412436 11.827509 1.535093 14 C 3.026174 5.382613 7.027506 10.100882 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926493 2.578010 17 C 5.501464 3.710444 4.733526 12.223992 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852741 5.238436 5.244934 14.224480 3.868080 20 C 6.836809 4.739312 5.279493 13.578417 3.844316 21 C 6.047571 2.198887 1.323798 12.256857 3.604879 22 C 2.314830 6.472387 7.941182 7.775520 4.816918 23 C 7.397402 5.390797 5.497433 14.498384 4.333290 24 C 2.453697 6.695438 8.589963 5.395712 5.549993 25 C 6.389809 1.323809 1.353345 11.708223 4.126834 26 C 3.743719 7.869917 9.652221 4.833087 6.837286 27 C 2.829702 6.504126 8.578988 4.834629 5.611661 28 C 4.878240 8.727370 10.575638 3.510892 7.936244 29 C 4.214942 7.513462 9.602141 3.512208 6.903755 30 C 5.072153 8.572646 10.557445 2.592131 7.970552 31 C 6.467045 9.703341 11.692503 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953908 2.732269 4.161704 9.445776 2.160033 34 H 4.058635 3.303134 3.920167 11.106510 2.194103 35 H 2.796799 5.288856 7.173233 9.317558 2.830947 36 H 4.063810 5.509396 6.984552 11.065730 2.767572 37 H 3.259721 6.386861 7.986838 10.144117 3.502147 38 H 3.784305 1.920953 4.054827 9.713929 1.934193 39 H 5.275005 3.556063 4.966224 11.523853 2.708455 40 H 7.583889 6.074436 5.800374 15.062709 4.730981 41 H 7.579307 5.315198 5.866277 13.989918 4.713850 42 H 6.400673 3.228130 2.152204 12.865297 4.014451 43 H 3.358708 7.332362 8.683291 7.747248 5.836504 44 H 7.092510 2.103195 2.149898 11.865643 4.960894 45 H 4.107478 8.278618 9.903415 5.634070 7.128742 46 H 2.448429 5.767272 7.925205 5.654349 4.831224 47 H 5.844944 9.673964 11.445074 3.492674 8.914863 48 H 4.844080 7.654331 9.803545 3.495211 7.231058 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567734 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171472 6.703841 8.343152 6.608405 4.731174 27 C 5.220688 5.820194 7.063431 5.376926 4.121370 28 C 7.362930 7.831448 9.446998 7.683561 5.978547 29 C 6.583095 7.086921 8.333331 6.649074 5.506990 30 C 7.545432 8.004267 9.448410 7.706624 6.308485 31 C 8.919913 9.326041 10.747603 9.012791 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879178 8.610627 6.916170 4.862344 46 H 4.567008 5.222741 6.218402 4.615528 3.712667 47 H 8.302762 8.732969 10.430682 8.659037 6.875662 48 H 7.045931 7.519726 8.582973 6.977663 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309847 6.820056 4.534110 4.997551 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245189 5.578932 5.080777 26 C 9.131360 9.162628 2.511249 10.497060 10.527949 27 C 8.120322 7.586628 2.481812 9.422046 8.958026 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441337 8.755243 3.761825 10.726032 10.116303 30 C 10.472353 9.980840 4.273642 11.795674 11.354933 31 C 11.817831 11.198613 5.702537 13.126734 12.563012 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785626 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577866 4.996512 36 H 3.360817 3.004090 5.346319 4.142316 3.846125 37 H 4.537178 4.632409 4.297347 5.498523 5.576799 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801579 7.094396 4.392807 5.368609 43 H 7.579189 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949044 6.362533 5.538810 45 H 9.254306 9.553974 2.745193 10.622559 10.893548 46 H 7.358408 6.627609 2.668642 8.615056 7.987271 47 H 11.258206 11.187089 4.656342 12.625293 12.564215 48 H 9.781299 8.837861 4.629392 11.011253 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808012 2.539194 9.807580 0.000000 25 C 2.089958 7.664443 5.631884 7.932290 0.000000 26 C 8.857064 3.028821 11.109147 1.403415 9.055281 27 C 7.962264 3.776223 9.767661 1.402980 7.730366 28 C 9.890760 4.412160 12.213931 2.425587 9.875003 29 C 9.095189 4.958603 11.002273 2.426154 8.670798 30 C 10.003746 5.219999 12.171355 2.803583 9.704537 31 C 11.227676 6.625272 13.442008 4.232498 10.778023 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201252 3.825262 6.132859 4.645045 3.870572 34 H 2.647805 4.607900 5.110944 6.047228 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152440 5.780686 4.321935 6.396362 6.579980 37 H 7.008544 4.632707 5.936066 5.357777 7.591881 38 H 3.678723 5.670392 5.129835 5.621463 3.142204 39 H 4.691796 7.284384 3.373665 7.428692 4.286336 40 H 5.045816 8.512332 2.162479 9.984710 6.327350 41 H 5.781851 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943683 5.168470 8.197941 3.149533 43 H 7.613170 1.080622 9.823963 2.948923 8.471213 44 H 3.135537 8.483206 6.223119 8.494817 1.081424 45 H 9.016618 2.732669 11.352776 2.165018 9.442236 46 H 7.353294 4.039890 8.862677 2.146716 7.014075 47 H 10.746623 5.072575 13.204200 3.408813 10.791507 48 H 9.416260 5.900277 11.155535 3.409578 8.764031 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727320 4.951765 6.827957 6.189609 7.032435 34 H 7.076067 6.504507 8.294659 7.811365 8.625116 35 H 6.233216 4.686423 7.173817 5.873104 7.024603 36 H 7.689887 6.364697 8.749184 7.605080 8.717517 37 H 6.515952 5.551602 7.614029 6.803186 7.744554 38 H 6.946675 5.273905 7.800526 6.349357 7.545206 39 H 8.816279 7.031306 9.703131 8.107500 9.392808 40 H 11.152203 10.244761 12.389579 11.576166 12.589720 41 H 11.226819 9.501258 12.161816 10.581841 11.873463 42 H 9.178212 8.513851 10.292396 9.702742 10.536509 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616574 8.142315 10.323977 8.960450 10.027123 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349531 3.256750 0.000000 34 H 9.986021 2.608694 1.779508 0.000000 35 H 8.266590 3.059483 4.256100 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054061 2.475975 4.852740 4.878191 1.774342 38 H 8.712028 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311107 4.529481 4.582908 3.539239 40 H 13.947526 4.494090 6.149525 4.651345 6.448836 41 H 13.018723 5.798435 6.603174 6.119731 5.557036 42 H 11.806690 4.913064 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666827 5.390123 5.922850 44 H 11.003066 6.969288 4.764967 5.189423 7.118213 45 H 4.581693 6.841635 5.921461 7.089533 6.700857 46 H 4.598290 5.573132 4.474341 6.004420 3.824921 47 H 2.675034 8.954897 7.711456 9.130700 8.194660 48 H 2.675932 8.049131 6.686545 8.339424 6.087622 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359266 4.685719 43 H 6.815904 5.592982 6.665692 8.345518 9.351618 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002544 6.731892 7.467776 9.319657 11.188630 46 H 5.531331 4.935325 4.372055 6.015900 9.490370 47 H 9.736092 8.529796 8.827672 10.759598 13.291317 48 H 7.849285 7.213620 6.441313 8.084051 11.919393 41 42 43 44 45 41 H 0.000000 42 H 6.242426 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816730 4.166479 9.292095 0.000000 45 H 11.664034 9.214895 2.259812 10.086285 0.000000 46 H 8.483750 7.969198 4.792890 7.401199 4.297257 47 H 13.212225 11.100654 4.707229 11.247412 2.453507 48 H 10.526896 10.113343 6.344821 8.934482 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888321297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2296 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2629 2176. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000512 -0.000002597 -0.000001786 2 9 0.000000351 -0.000001885 -0.000000368 3 9 -0.000000249 0.000001216 0.000000262 4 8 -0.000000235 0.000001240 0.000000505 5 7 0.000000018 -0.000000643 0.000002437 6 7 0.000000141 -0.000000234 -0.000001247 7 7 -0.000000169 0.000000298 0.000003282 8 7 -0.000000111 -0.000000792 0.000004651 9 7 -0.000000399 0.000001864 -0.000000512 10 6 -0.000000045 0.000000103 0.000000202 11 6 0.000000082 -0.000000331 -0.000001363 12 6 0.000000158 -0.000001019 0.000001191 13 6 -0.000000103 0.000000368 0.000000104 14 6 -0.000000100 0.000000889 -0.000002337 15 6 0.000000208 -0.000000881 -0.000001343 16 6 0.000000140 -0.000000599 -0.000000085 17 6 -0.000000287 0.000001669 0.000000528 18 6 0.000000195 -0.000001018 -0.000001408 19 6 0.000000062 -0.000000365 -0.000000043 20 6 -0.000000369 0.000001974 0.000000512 21 6 0.000000266 -0.000001658 0.000003392 22 6 0.000000492 -0.000002329 -0.000001682 23 6 -0.000000167 0.000000957 0.000000219 24 6 0.000000122 -0.000000408 -0.000001193 25 6 0.000000014 0.000000143 0.000004256 26 6 0.000000193 -0.000001142 -0.000001460 27 6 -0.000000188 0.000000904 -0.000000758 28 6 0.000000104 -0.000000600 -0.000001121 29 6 -0.000000388 0.000001517 -0.000000688 30 6 -0.000000201 0.000000768 -0.000000840 31 6 0.000000047 0.000001503 -0.000000801 32 1 0.000000254 -0.000001110 -0.000001646 33 1 0.000000175 -0.000001222 0.000001197 34 1 0.000000355 -0.000002030 0.000000827 35 1 -0.000000260 0.000001688 -0.000002007 36 1 -0.000000168 0.000001308 -0.000002286 37 1 -0.000000017 0.000000582 -0.000003355 38 1 -0.000000269 0.000001299 0.000001514 39 1 -0.000000478 0.000002451 0.000000683 40 1 0.000000214 -0.000001157 -0.000000268 41 1 -0.000000574 0.000002986 0.000000728 42 1 0.000000342 -0.000002406 0.000003048 43 1 0.000000625 -0.000003171 -0.000001861 44 1 -0.000000352 0.000001085 0.000005124 45 1 0.000000457 -0.000002168 -0.000001806 46 1 -0.000000241 0.000001493 -0.000000606 47 1 0.000000286 -0.000001116 -0.000001473 48 1 -0.000000444 0.000002574 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005124 RMS 0.000001398 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 0.000000037 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -6.82D-12 DEPred=-3.12D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.27278763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54703 0.45297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.030269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718952 2.571737 2 9 0 -3.568844 -1.114883 1.743975 3 9 0 -7.012114 -1.112376 -1.424091 4 8 0 -0.871095 0.270626 -1.266936 5 7 0 -2.118255 2.042416 0.710896 6 7 0 1.546820 -1.022796 0.238435 7 7 0 -1.809868 2.736466 -0.406718 8 7 0 -3.471575 3.764269 0.718473 9 7 0 8.643715 0.965837 -1.664672 10 6 0 -1.558203 -0.216463 -0.142140 11 6 0 -0.888701 -1.568570 0.262964 12 6 0 -1.428088 0.804229 1.013350 13 6 0 -3.036805 -0.461676 -0.473978 14 6 0 -0.805896 -2.525813 -0.929203 15 6 0 0.475539 -1.388865 0.874218 16 6 0 -3.968698 -0.894945 0.470483 17 6 0 -3.518005 -0.261946 -1.770236 18 6 0 2.648909 -0.973430 1.062963 19 6 0 -5.305005 -1.120577 0.183579 20 6 0 -4.850693 -0.475114 -2.109719 21 6 0 -3.110358 2.667019 1.365006 22 6 0 2.401548 -1.319438 2.369134 23 6 0 -5.723646 -0.901298 -1.120655 24 6 0 3.943674 -0.566210 0.497771 25 6 0 -2.651670 3.756999 -0.358210 26 6 0 5.123765 -0.594126 1.256835 27 6 0 4.009828 -0.135978 -0.835974 28 6 0 6.332510 -0.201081 0.706615 29 6 0 5.213795 0.258781 -1.397594 30 6 0 6.385044 0.229446 -0.627717 31 6 0 7.630018 0.635276 -1.199679 32 1 0 -1.532177 -2.011897 1.029103 33 1 0 -0.368564 1.026914 1.163431 34 1 0 -1.846974 0.412229 1.940033 35 1 0 -0.149322 -2.116068 -1.698038 36 1 0 -1.796405 -2.689585 -1.361313 37 1 0 -0.407157 -3.491242 -0.606843 38 1 0 -1.060919 1.227226 -1.329395 39 1 0 -2.812353 0.062984 -2.526410 40 1 0 -5.990988 -1.455126 0.952536 41 1 0 -5.211078 -0.316718 -3.119863 42 1 0 -3.525311 2.297356 2.292404 43 1 0 3.084628 -1.357231 3.205625 44 1 0 -2.664901 4.518225 -1.126219 45 1 0 5.105330 -0.931585 2.287843 46 1 0 3.098909 -0.115199 -1.423518 47 1 0 7.238906 -0.227565 1.301990 48 1 0 5.253841 0.591273 -2.429500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617019 4.273531 6.296785 0.000000 5 N 5.082206 3.624914 6.201671 2.933678 0.000000 6 N 2.562475 5.333400 8.719367 3.128162 4.801200 7 N 5.938612 4.748933 6.550724 2.775182 1.351247 8 N 7.163044 4.986706 6.395909 4.786427 2.190048 9 N 9.353605 12.848925 15.794993 9.548462 11.073497 10 C 3.865670 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678652 2.966419 6.387161 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419782 2.918584 14 C 3.914550 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025206 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479947 17 C 6.259275 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256536 9.976978 4.400742 5.652002 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403644 4.111375 2.355404 4.135651 4.664766 21 C 5.965200 3.828395 6.106273 4.205248 1.342482 22 C 1.712682 6.006518 10.151278 5.143880 5.872005 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634919 11.136477 5.195814 6.602828 25 C 7.080372 5.384759 6.622717 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561674 7.726336 27 C 4.975407 8.065399 11.080723 4.916754 6.685179 28 C 6.079800 9.997398 13.544347 7.483939 8.743497 29 C 6.293331 9.428211 12.302585 6.086304 7.834925 30 C 6.767834 10.320467 13.487717 7.284356 8.796865 31 C 8.192771 11.710793 14.747768 8.509196 10.032904 32 H 2.768925 2.337454 6.070997 3.304351 4.108795 33 H 3.281906 3.894371 7.443694 2.594454 2.073030 34 H 3.417219 2.309837 6.349836 3.355151 2.059583 35 H 4.381180 4.954085 6.941207 2.530437 5.193520 36 H 4.784085 3.906922 5.449325 3.102894 5.175854 37 H 3.818362 4.601054 7.067698 3.847416 5.940174 38 H 5.212747 4.606601 6.395266 0.977250 2.438295 39 H 6.468845 4.493978 4.498285 2.323332 3.857470 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459467 42 H 5.871463 3.456305 6.131590 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188817 6.697109 44 H 8.014266 6.386473 7.119737 4.612986 3.131045 45 H 4.436514 8.693141 12.674525 7.056871 7.969419 46 H 4.904955 7.449249 10.160076 3.991780 6.035712 47 H 6.779534 10.853117 14.536367 8.521719 9.646692 48 H 7.116724 9.908009 12.424448 6.242533 8.143446 6 7 8 9 10 6 N 0.000000 7 N 5.080908 0.000000 8 N 6.952030 2.254707 0.000000 9 N 7.611989 10.676842 12.660602 0.000000 10 C 3.230508 2.975420 4.499764 10.382440 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576115 2.428145 3.608965 10.423010 1.547222 13 C 4.672474 3.426078 4.412434 11.827514 1.535093 14 C 3.026171 5.382614 7.027504 10.100875 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521878 4.314763 4.692218 12.926498 2.578009 17 C 5.501465 3.710443 4.733522 12.223994 2.548253 18 C 1.377274 5.983642 7.747567 6.865745 4.441290 19 C 6.852743 5.238436 5.244931 14.224484 3.868080 20 C 6.836809 4.739312 5.279489 13.578418 3.844315 21 C 6.047579 2.198887 1.323798 12.256884 3.604878 22 C 2.314830 6.472383 7.941180 7.775520 4.816916 23 C 7.397402 5.390797 5.497429 14.498386 4.333290 24 C 2.453697 6.695447 8.589975 5.395712 5.549996 25 C 6.389816 1.323809 1.353345 11.708251 4.126834 26 C 3.743719 7.869913 9.652219 4.833087 6.837285 27 C 2.829701 6.504157 8.579023 4.834629 5.611671 28 C 4.878241 8.727371 10.575643 3.510892 7.936244 29 C 4.214941 7.513494 9.602179 3.512209 6.903765 30 C 5.072153 8.572664 10.557468 2.592131 7.970558 31 C 6.467045 9.703362 11.692531 1.163215 9.288017 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953917 2.732269 4.161704 9.445796 2.160033 34 H 4.058643 3.303134 3.920167 11.106527 2.194103 35 H 2.796796 5.288857 7.173232 9.317551 2.830947 36 H 4.063808 5.509397 6.984549 11.065723 2.767572 37 H 3.259716 6.386861 7.986837 10.144103 3.502147 38 H 3.784308 1.920954 4.054827 9.713941 1.934194 39 H 5.275005 3.556062 4.966221 11.523854 2.708455 40 H 7.583891 6.074436 5.800372 15.062714 4.730981 41 H 7.579307 5.315197 5.866272 13.989918 4.713850 42 H 6.400681 3.228130 2.152204 12.865325 4.014449 43 H 3.358708 7.332357 8.683288 7.747250 5.836502 44 H 7.092517 2.103195 2.149898 11.865672 4.960894 45 H 4.107479 8.278600 9.903397 5.634070 7.128737 46 H 2.448428 5.767318 7.925254 5.654349 4.831239 47 H 5.844945 9.673958 11.445071 3.492675 8.914862 48 H 4.844078 7.654377 9.803598 3.495211 7.231072 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823895 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447970 5.911973 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843032 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629876 6.126944 5.435966 22 C 3.914558 4.584128 6.196348 4.756266 2.439078 23 C 5.073099 5.090639 2.798316 5.182660 6.530477 24 C 4.940821 5.567742 7.048568 5.332420 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703840 8.343151 6.608408 4.731175 27 C 5.220687 5.820217 7.063438 5.376913 4.121369 28 C 7.362931 7.831451 9.446998 7.683561 5.978547 29 C 6.583094 7.086944 8.333338 6.649062 5.506990 30 C 7.545432 8.004281 9.448414 7.706618 6.308485 31 C 8.919913 9.326057 10.747607 9.012785 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766662 1.089895 2.829639 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240450 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782921 3.749739 39 H 3.760720 3.872406 2.130288 3.644011 4.947967 40 H 5.149923 5.091997 3.427693 5.618941 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937481 6.406007 5.621946 43 H 4.948865 5.462837 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036183 7.287880 6.982681 45 H 6.358797 6.879167 8.610624 6.916180 4.862346 46 H 4.567006 5.222775 6.218413 4.615507 3.712666 47 H 8.302763 8.732966 10.430681 8.659041 6.875663 48 H 7.045929 7.519757 8.582982 6.977645 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771539 4.309844 6.820063 4.534107 4.997547 22 C 6.660714 7.300260 1.373678 8.012937 8.565513 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804684 1.470268 9.270604 9.173232 25 C 4.905291 4.346985 7.245193 5.578931 5.080775 26 C 9.131360 9.162626 2.511249 10.497061 10.527948 27 C 8.120329 7.586632 2.481812 9.422051 8.958028 28 C 10.327250 10.157320 3.780533 11.685495 11.535635 29 C 9.441344 8.755247 3.761825 10.726038 10.116306 30 C 10.472358 9.980842 4.273642 11.795677 11.354934 31 C 11.817836 11.198615 5.702538 13.126738 12.563013 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621686 5.471772 5.749703 34 H 2.893094 4.124676 4.785631 4.170444 5.119590 35 H 4.558647 3.845908 4.093757 5.577862 4.996509 36 H 3.360813 3.004090 5.346318 4.142312 3.846124 37 H 4.537176 4.632409 4.297345 5.498521 5.576798 38 H 4.024718 2.906759 4.932452 5.080703 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654019 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702266 4.801575 7.094403 4.392803 5.368605 43 H 7.579190 8.339881 2.219944 8.920466 9.591680 44 H 5.792388 4.898222 7.949048 6.362532 5.538808 45 H 9.254304 9.553970 2.745194 10.622558 10.893545 46 H 7.358418 6.627617 2.668642 8.615063 7.987276 47 H 11.258206 11.187086 4.656342 12.625293 12.564213 48 H 9.781308 8.837868 4.629392 11.011260 10.165680 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073526 8.852810 0.000000 24 C 7.808024 2.539194 9.807581 0.000000 25 C 2.089958 7.664439 5.631882 7.932301 0.000000 26 C 8.857063 3.028821 11.109147 1.403415 9.055278 27 C 7.962296 3.776223 9.767664 1.402980 7.730400 28 C 9.890765 4.412160 12.213931 2.425587 9.875006 29 C 9.095224 4.958603 11.002276 2.426154 8.670835 30 C 10.003768 5.220000 12.171357 2.803583 9.704558 31 C 11.227701 6.625272 13.442010 4.232498 10.778048 32 H 4.949317 4.213000 4.839763 5.688344 6.038051 33 H 3.201252 3.825259 6.132859 4.645055 3.870572 34 H 2.647805 4.607900 5.110944 6.047237 4.137262 35 H 6.405302 4.866564 5.734293 4.896555 6.523021 36 H 6.152438 5.780687 4.321933 6.396359 6.579980 37 H 7.008542 4.632710 5.936064 5.357771 7.591881 38 H 3.678723 5.670387 5.129835 5.621467 3.142204 39 H 4.691793 7.284381 3.373665 7.428691 4.286334 40 H 5.045814 8.512334 2.162479 9.984712 6.327349 41 H 5.781847 9.438570 2.145062 9.846776 5.547294 42 H 1.081159 6.943684 5.168466 8.197954 3.149534 43 H 7.613168 1.080621 9.823963 2.948923 8.471209 44 H 3.135538 8.483202 6.223117 8.494827 1.081424 45 H 9.016603 2.732669 11.352775 2.165018 9.442217 46 H 7.353339 4.039891 8.862683 2.146716 7.014125 47 H 10.746621 5.072575 13.204199 3.408813 10.791501 48 H 9.416307 5.900278 11.155540 3.409578 8.764084 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809075 6.140961 8.076902 7.520171 8.393512 33 H 5.727318 4.951793 6.827960 6.189637 7.032452 34 H 7.076067 6.504528 8.294663 7.811387 8.625130 35 H 6.233220 4.686410 7.173819 5.873091 7.024597 36 H 7.689890 6.364686 8.749185 7.605069 8.717512 37 H 6.515956 5.551581 7.614029 6.803165 7.744543 38 H 6.946670 5.273923 7.800525 6.349375 7.545215 39 H 8.816276 7.031310 9.703128 8.107503 9.392809 40 H 11.152204 10.244766 12.389581 11.576171 12.589724 41 H 11.226817 9.501259 12.161814 10.581842 11.873463 42 H 9.178213 8.513882 10.292402 9.702775 10.536531 43 H 2.922018 4.322265 4.257989 5.323013 5.301396 44 H 9.616570 8.142350 10.323979 8.960489 10.027144 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349550 3.256749 0.000000 34 H 9.986037 2.608693 1.779507 0.000000 35 H 8.266583 3.059483 4.256103 4.744457 0.000000 36 H 9.996913 2.498633 4.714385 4.530198 1.776284 37 H 9.054049 2.475975 4.852741 4.878191 1.774342 38 H 8.712038 4.034416 2.594930 3.459951 3.484899 39 H 10.541862 4.311109 4.529481 4.582908 3.539238 40 H 13.947531 4.494091 6.149525 4.651346 6.448833 41 H 13.018723 5.798436 6.603173 6.119731 5.557033 42 H 11.806715 4.913061 3.585199 2.548466 6.840997 43 H 6.636065 5.145942 4.666823 5.390122 5.922852 44 H 11.003093 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841637 5.921447 7.089524 6.700867 46 H 4.598290 5.573129 4.474382 6.004450 3.824898 47 H 2.675034 8.954898 7.711453 9.130699 8.194664 48 H 2.675932 8.049129 6.686582 8.339452 6.087603 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156935 4.701301 2.419881 0.000000 40 H 4.946950 6.144640 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419372 7.185846 4.509527 5.359263 4.685716 43 H 6.815906 5.592985 6.665687 8.345515 9.351620 44 H 7.263751 8.337789 3.666704 4.672414 7.145978 45 H 8.002553 6.731907 7.467764 9.319652 11.188629 46 H 5.531313 4.935294 4.372085 6.015907 9.490377 47 H 9.736096 8.529802 8.827666 10.759594 13.291317 48 H 7.849269 7.213592 6.441340 8.084057 11.919400 41 42 43 44 45 41 H 0.000000 42 H 6.242422 0.000000 43 H 10.483949 7.607974 0.000000 44 H 5.816727 4.166479 9.292090 0.000000 45 H 11.664031 9.214882 2.259809 10.086265 0.000000 46 H 8.483753 7.969240 4.792892 7.401250 4.297257 47 H 13.212222 11.100654 4.707228 11.247405 2.453507 48 H 10.526898 10.113388 6.344823 8.934538 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886039214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3397 3181. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000508 -0.000002608 -0.000001842 2 9 0.000000352 -0.000001871 -0.000000406 3 9 -0.000000210 0.000001225 0.000000276 4 8 -0.000000239 0.000001229 0.000000513 5 7 0.000000135 -0.000000939 0.000002588 6 7 0.000000097 -0.000000229 -0.000001229 7 7 -0.000000103 0.000000392 0.000003045 8 7 0.000000168 -0.000000854 0.000004401 9 7 -0.000000302 0.000001920 -0.000000549 10 6 0.000000044 0.000000067 0.000000113 11 6 0.000000095 -0.000000289 -0.000001295 12 6 0.000000190 -0.000001119 0.000001135 13 6 -0.000000057 0.000000386 0.000000196 14 6 -0.000000097 0.000000888 -0.000002319 15 6 0.000000176 -0.000000892 -0.000001345 16 6 0.000000056 -0.000000638 0.000000007 17 6 -0.000000335 0.000001672 0.000000436 18 6 0.000000163 -0.000001021 -0.000001386 19 6 0.000000118 -0.000000345 -0.000000028 20 6 -0.000000420 0.000001960 0.000000508 21 6 0.000000059 -0.000001314 0.000003337 22 6 0.000000524 -0.000002336 -0.000001675 23 6 -0.000000204 0.000000960 0.000000179 24 6 0.000000115 -0.000000412 -0.000001218 25 6 -0.000000341 0.000000301 0.000004563 26 6 0.000000300 -0.000001148 -0.000001461 27 6 -0.000000129 0.000000956 -0.000000827 28 6 0.000000151 -0.000000539 -0.000001360 29 6 -0.000000196 0.000001539 -0.000000557 30 6 -0.000000097 0.000000806 -0.000000884 31 6 -0.000000391 0.000001344 -0.000000604 32 1 0.000000252 -0.000001109 -0.000001656 33 1 0.000000204 -0.000001193 0.000001199 34 1 0.000000326 -0.000002033 0.000000864 35 1 -0.000000254 0.000001694 -0.000002017 36 1 -0.000000182 0.000001302 -0.000002299 37 1 -0.000000017 0.000000576 -0.000003355 38 1 -0.000000282 0.000001294 0.000001531 39 1 -0.000000445 0.000002453 0.000000670 40 1 0.000000208 -0.000001148 -0.000000278 41 1 -0.000000561 0.000002981 0.000000739 42 1 0.000000354 -0.000002457 0.000003093 43 1 0.000000636 -0.000003174 -0.000001850 44 1 -0.000000311 0.000000978 0.000005178 45 1 0.000000444 -0.000002203 -0.000001786 46 1 -0.000000264 0.000001507 -0.000000593 47 1 0.000000233 -0.000001142 -0.000001483 48 1 -0.000000476 0.000002583 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005178 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000028 Search for a local minimum. Step number 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= 2.46D-11 DEPred=-9.03D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.03463587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12085 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71981 D7 1.40335 -0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 0.00000 0.00000 0.00000 0.00000 1.10104 D12 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D13 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 D14 -2.07607 0.00000 0.00000 0.00001 0.00001 -2.07606 D15 -0.01680 0.00000 0.00000 0.00001 0.00001 -0.01680 D16 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11348 -0.00000 0.00000 -0.00000 -0.00000 -3.11348 D19 0.03504 -0.00000 0.00000 -0.00001 -0.00001 0.03503 D20 -0.00705 -0.00000 0.00000 0.00000 0.00000 -0.00704 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13434 0.00000 0.00000 0.00000 0.00000 -3.13433 D24 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D26 0.00726 0.00000 0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00001 0.00001 -0.91718 D31 1.25162 0.00000 0.00000 0.00001 0.00001 1.25163 D32 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D33 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98740 D34 -0.81860 0.00000 0.00000 0.00001 0.00001 -0.81859 D35 1.22980 0.00000 0.00000 0.00001 0.00001 1.22981 D36 1.17901 0.00000 0.00000 0.00001 0.00001 1.17902 D37 -2.93537 0.00000 0.00000 0.00001 0.00001 -2.93536 D38 -0.88697 0.00000 0.00000 0.00001 0.00001 -0.88696 D39 1.15990 -0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 -0.00000 -0.00000 -0.96683 D46 -3.05141 0.00000 0.00000 -0.00000 -0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 -0.00000 -0.00000 1.13180 D48 -3.09521 0.00000 0.00000 0.00000 0.00000 -3.09521 D49 0.05236 0.00000 0.00000 0.00000 0.00000 0.05236 D50 1.12805 0.00000 0.00000 0.00000 0.00000 1.12805 D51 -2.00756 0.00000 0.00000 0.00000 0.00000 -2.00756 D52 -0.98448 0.00000 0.00000 0.00000 0.00000 -0.98448 D53 2.16309 0.00000 0.00000 0.00000 0.00000 2.16309 D54 1.12694 -0.00000 0.00000 0.00000 0.00000 1.12694 D55 -0.97573 -0.00000 0.00000 0.00000 0.00000 -0.97573 D56 -3.06462 -0.00000 0.00000 0.00000 0.00000 -3.06462 D57 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 0.00000 0.00000 3.10942 D59 1.02053 -0.00000 0.00000 0.00000 0.00000 1.02053 D60 -3.11792 0.00000 0.00000 0.00000 0.00000 -3.11792 D61 1.06260 0.00000 0.00000 0.00000 0.00000 1.06260 D62 -1.02629 0.00000 0.00000 0.00000 0.00000 -1.02629 D63 1.93476 0.00000 0.00000 0.00002 0.00002 1.93478 D64 -1.23771 0.00000 0.00000 0.00002 0.00002 -1.23768 D65 -2.16758 0.00000 0.00000 0.00002 0.00002 -2.16756 D66 0.94314 0.00000 0.00000 0.00002 0.00002 0.94316 D67 -0.10333 0.00000 0.00000 0.00002 0.00002 -0.10331 D68 3.00739 0.00000 0.00000 0.00002 0.00002 3.00741 D69 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13623 D87 3.13909 -0.00000 0.00000 -0.00001 -0.00001 3.13908 D88 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D89 -3.05429 0.00000 0.00000 0.00003 0.00003 -3.05426 D90 0.08788 0.00000 0.00000 0.00004 0.00004 0.08791 D91 0.09126 0.00000 0.00000 0.00004 0.00004 0.09130 D92 -3.04975 0.00000 0.00000 0.00004 0.00004 -3.04971 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00001 0.00001 0.01134 D103 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.055464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718989 2.571734 2 9 0 -3.568842 -1.114862 1.743987 3 9 0 -7.012124 -1.112362 -1.424064 4 8 0 -0.871096 0.270595 -1.266951 5 7 0 -2.118229 2.042416 0.710869 6 7 0 1.546812 -1.022803 0.238438 7 7 0 -1.809842 2.736451 -0.406754 8 7 0 -3.471526 3.764287 0.718440 9 7 0 8.643690 0.965911 -1.664646 10 6 0 -1.558201 -0.216477 -0.142147 11 6 0 -0.888708 -1.568585 0.262967 12 6 0 -1.428072 0.804225 1.013332 13 6 0 -3.036807 -0.461682 -0.473975 14 6 0 -0.805907 -2.525838 -0.929192 15 6 0 0.475534 -1.388884 0.874220 16 6 0 -3.968700 -0.894934 0.470494 17 6 0 -3.518011 -0.261964 -1.770234 18 6 0 2.648903 -0.973445 1.062964 19 6 0 -5.305009 -1.120559 0.183598 20 6 0 -4.850702 -0.475125 -2.109709 21 6 0 -3.110318 2.667039 1.364981 22 6 0 2.401547 -1.319472 2.369131 23 6 0 -5.723654 -0.901291 -1.120637 24 6 0 3.943664 -0.566211 0.497775 25 6 0 -2.651630 3.756996 -0.358249 26 6 0 5.123765 -0.594174 1.256824 27 6 0 4.009806 -0.135915 -0.835950 28 6 0 6.332506 -0.201110 0.706609 29 6 0 5.213769 0.258863 -1.397565 30 6 0 6.385026 0.229483 -0.627702 31 6 0 7.629997 0.635334 -1.199659 32 1 0 -1.532186 -2.011902 1.029110 33 1 0 -0.368545 1.026901 1.163407 34 1 0 -1.846958 0.412237 1.940021 35 1 0 -0.149330 -2.116103 -1.698029 36 1 0 -1.796417 -2.689606 -1.361302 37 1 0 -0.407176 -3.491267 -0.606824 38 1 0 -1.060912 1.227196 -1.329418 39 1 0 -2.812359 0.062952 -2.526415 40 1 0 -5.990992 -1.455094 0.952561 41 1 0 -5.211089 -0.316738 -3.119853 42 1 0 -3.525268 2.297390 2.292387 43 1 0 3.084629 -1.357270 3.205620 44 1 0 -2.664857 4.518214 -1.126265 45 1 0 5.105339 -0.931686 2.287814 46 1 0 3.098880 -0.115100 -1.423482 47 1 0 7.238909 -0.227630 1.301971 48 1 0 5.253806 0.591406 -2.429454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617033 4.273532 6.296784 0.000000 5 N 5.082226 3.624915 6.201675 2.933677 0.000000 6 N 2.562475 5.333392 8.719365 3.128156 4.801175 7 N 5.938634 4.748934 6.550727 2.775181 1.351247 8 N 7.163065 4.986713 6.395926 4.786429 2.190048 9 N 9.353604 12.848904 15.794987 9.548444 11.073429 10 C 3.865681 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678671 2.966419 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918587 14 C 3.914540 4.095186 6.384351 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025211 4.304429 16 C 5.229349 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664073 18 C 2.538467 6.256528 9.976976 4.400743 5.651985 19 C 6.534989 2.334335 2.344971 4.868161 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664771 21 C 5.965220 3.828402 6.106287 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143890 5.872009 23 C 7.496052 3.590946 1.340439 4.994201 5.001891 24 C 3.979873 7.634908 11.136474 5.195808 6.602794 25 C 7.080394 5.384763 6.622728 4.018835 2.089812 26 C 4.705028 8.721804 12.439272 6.561679 7.726328 27 C 4.975406 8.065378 11.080716 4.916728 6.685102 28 C 6.079799 9.997389 13.544346 7.483938 8.743474 29 C 6.293330 9.428187 12.302578 6.086278 7.834842 30 C 6.767833 10.320449 13.487713 7.284342 8.796809 31 C 8.192769 11.710773 14.747763 8.509180 10.032841 32 H 2.768924 2.337455 6.070994 3.304350 4.108797 33 H 3.281929 3.894371 7.443696 2.594455 2.073030 34 H 3.417237 2.309837 6.349836 3.355151 2.059583 35 H 4.381170 4.954091 6.941218 2.530435 5.193519 36 H 4.784077 3.906934 5.449334 3.102888 5.175856 37 H 3.818344 4.601060 7.067702 3.847414 5.940174 38 H 5.212764 4.606600 6.395265 0.977250 2.438294 39 H 6.468851 4.493978 4.498285 2.323331 3.857473 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459471 42 H 5.871480 3.456313 6.131605 4.880718 2.132127 43 H 2.447494 6.816436 11.110282 6.188829 6.697117 44 H 8.014288 6.386477 7.119748 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056885 7.969440 46 H 4.904954 7.449221 10.160066 3.991738 6.035607 47 H 6.779534 10.853112 14.536367 8.521724 9.646685 48 H 7.116723 9.907980 12.424439 6.242496 8.143338 6 7 8 9 10 6 N 0.000000 7 N 5.080885 0.000000 8 N 6.952004 2.254707 0.000000 9 N 7.611989 10.676771 12.660509 0.000000 10 C 3.230498 2.975420 4.499768 10.382419 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576091 2.428145 3.608966 10.422961 1.547222 13 C 4.672468 3.426079 4.412443 11.827499 1.535093 14 C 3.026180 5.382612 7.027510 10.100896 2.553142 15 C 1.298411 4.886944 6.492975 8.871847 2.558050 16 C 5.521872 4.314764 4.692227 12.926482 2.578010 17 C 5.501461 3.710446 4.733535 12.223985 2.548253 18 C 1.377274 5.983628 7.747545 6.865744 4.441285 19 C 6.852738 5.238438 5.244944 14.224471 3.868080 20 C 6.836807 4.739315 5.279505 13.578412 3.844315 21 C 6.047553 2.198886 1.323798 12.256802 3.604881 22 C 2.314830 6.472391 7.941182 7.775519 4.816920 23 C 7.397400 5.390799 5.497445 14.498378 4.333290 24 C 2.453698 6.695415 8.589934 5.395712 5.549985 25 C 6.389791 1.323809 1.353345 11.708163 4.126836 26 C 3.743718 7.869909 9.652206 4.833087 6.837284 27 C 2.829703 6.504075 8.578930 4.834629 5.611645 28 C 4.878240 8.727352 10.575611 3.510892 7.936238 29 C 4.214943 7.513405 9.602074 3.512208 6.903738 30 C 5.072153 8.572606 10.557394 2.592131 7.970540 31 C 6.467045 9.703296 11.692445 1.163215 9.287997 32 H 3.329220 4.968466 6.100977 10.939476 2.143844 33 H 2.953887 2.732270 4.161703 9.445739 2.160033 34 H 4.058621 3.303134 3.920168 11.106479 2.194102 35 H 2.796804 5.288854 7.173235 9.317571 2.830948 36 H 4.063814 5.509395 6.984558 11.065743 2.767572 37 H 3.259732 6.386859 7.986842 10.144141 3.502147 38 H 3.784296 1.920952 4.054827 9.713905 1.934193 39 H 5.275002 3.556064 4.966232 11.523847 2.708454 40 H 7.583887 6.074438 5.800384 15.062701 4.730982 41 H 7.579306 5.315200 5.866289 13.989915 4.713850 42 H 6.400655 3.228129 2.152204 12.865243 4.014453 43 H 3.358708 7.332370 8.683293 7.747247 5.836508 44 H 7.092492 2.103195 2.149898 11.865578 4.960895 45 H 4.107476 8.278627 9.903420 5.634070 7.128745 46 H 2.448431 5.767203 7.925132 5.654349 4.831200 47 H 5.844944 9.673955 11.445057 3.492674 8.914861 48 H 4.844081 7.654257 9.803460 3.495211 7.231036 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907369 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823902 4.489788 17 C 3.571330 3.640445 1.397044 3.631527 4.920517 18 C 3.675442 4.447955 5.911969 4.279523 2.220753 19 C 4.439679 4.407254 2.451788 4.843039 5.827833 20 C 4.745803 4.806715 2.442544 4.686087 6.173133 21 C 4.908207 2.534499 3.629884 6.126950 5.435963 22 C 3.914557 4.584132 6.196350 4.756261 2.439078 23 C 5.073100 5.090641 2.798316 5.182666 6.530477 24 C 4.940821 5.567715 7.048560 5.332430 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171471 6.703833 8.343150 6.608404 4.731173 27 C 5.220690 5.820157 7.063420 5.376943 4.121370 28 C 7.362929 7.831434 9.446994 7.683563 5.978547 29 C 6.583096 7.086882 8.333319 6.649093 5.506991 30 C 7.545432 8.004238 9.448401 7.706635 6.308485 31 C 8.919913 9.326010 10.747593 9.012804 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575290 34 H 2.766661 1.089895 2.829638 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149925 5.091998 3.427693 5.618950 6.467339 41 H 5.629705 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937490 6.406014 5.621941 43 H 4.948865 5.462844 7.198157 5.796421 3.499114 44 H 6.491055 4.461080 5.036189 7.287881 6.982679 45 H 6.358793 6.879183 8.610629 6.916161 4.862343 46 H 4.567010 5.222692 6.218386 4.615554 3.712668 47 H 8.302761 8.732961 10.430681 8.659037 6.875662 48 H 7.045933 7.519679 8.582957 6.977687 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823785 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771548 4.309854 6.820041 4.534119 4.997560 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387217 1.386336 24 C 7.919237 7.804680 1.470268 9.270597 9.173230 25 C 4.905297 4.346994 7.245175 5.578939 5.080786 26 C 9.131357 9.162627 2.511249 10.497058 10.527949 27 C 8.120312 7.586620 2.481812 9.422037 8.958020 28 C 10.327244 10.157319 3.780532 11.685490 11.535634 29 C 9.441325 8.755234 3.761825 10.726023 10.116297 30 C 10.472344 9.980834 4.273641 11.795667 11.354929 31 C 11.817821 11.198606 5.702537 13.126726 12.563007 32 H 2.737932 3.852546 4.308252 3.967818 4.819380 33 H 4.139408 4.492945 3.621666 5.471772 5.749705 34 H 2.893094 4.124676 4.785615 4.170444 5.119590 35 H 4.558655 3.845915 4.093758 5.577872 4.996517 36 H 3.360824 3.004090 5.346321 4.142324 3.846127 37 H 4.537181 4.632410 4.297352 5.498527 5.576800 38 H 4.024717 2.906760 4.932448 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702277 4.801586 7.094379 4.392817 5.368618 43 H 7.579189 8.339884 2.219944 8.920464 9.591683 44 H 5.792393 4.898232 7.949031 6.362540 5.538819 45 H 9.254307 9.553976 2.745193 10.622559 10.893549 46 H 7.358394 6.627598 2.668642 8.615045 7.987263 47 H 11.258203 11.187088 4.656342 12.625290 12.564215 48 H 9.781284 8.837850 4.629392 11.011242 10.165668 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073539 8.852810 0.000000 24 C 7.807984 2.539193 9.807577 0.000000 25 C 2.089958 7.664445 5.631892 7.932263 0.000000 26 C 8.857050 3.028821 11.109146 1.403415 9.055269 27 C 7.962212 3.776222 9.767655 1.402980 7.730309 28 C 9.890736 4.412160 12.213929 2.425587 9.874979 29 C 9.095130 4.958602 11.002266 2.426154 8.670733 30 C 10.003701 5.219998 12.171350 2.803583 9.704489 31 C 11.227625 6.625271 13.442003 4.232498 10.777967 32 H 4.949323 4.213000 4.839759 5.688345 6.038054 33 H 3.201250 3.825264 6.132860 4.645021 3.870572 34 H 2.647806 4.607901 5.110944 6.047209 4.137263 35 H 6.405305 4.866558 5.734303 4.896563 6.523022 36 H 6.152447 5.780684 4.321941 6.396367 6.579984 37 H 7.008547 4.632702 5.936069 5.357789 7.591883 38 H 3.678723 5.670398 5.129835 5.621453 3.142203 39 H 4.691802 7.284386 3.373665 7.428689 4.286343 40 H 5.045825 8.512331 2.162479 9.984705 6.327357 41 H 5.781860 9.438573 2.145062 9.846775 5.547306 42 H 1.081159 6.943681 5.168480 8.197913 3.149534 43 H 7.613171 1.080622 9.823963 2.948922 8.471218 44 H 3.135538 8.483209 6.223127 8.494789 1.081424 45 H 9.016622 2.732670 11.352777 2.165018 9.442243 46 H 7.353228 4.039888 8.862669 2.146716 7.014001 47 H 10.746608 5.072575 13.204199 3.408813 10.791493 48 H 9.416186 5.900276 11.155526 3.409578 8.763947 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140965 8.076902 7.520175 8.393514 33 H 5.727310 4.951719 6.827939 6.189562 7.032401 34 H 7.076058 6.504473 8.294645 7.811329 8.625089 35 H 6.233214 4.686442 7.173819 5.873123 7.024613 36 H 7.689886 6.364712 8.749186 7.605096 8.717527 37 H 6.515953 5.551632 7.614036 6.803217 7.744574 38 H 6.946673 5.273876 7.800519 6.349325 7.545186 39 H 8.816279 7.031298 9.703130 8.107491 9.392803 40 H 11.152201 10.244753 12.389575 11.576157 12.589713 41 H 11.226820 9.501253 12.161816 10.581836 11.873461 42 H 9.178197 8.513800 10.292370 9.702685 10.536464 43 H 2.922020 4.322262 4.257989 5.323010 5.301393 44 H 9.616562 8.142256 10.323952 8.960381 10.027072 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349495 3.256750 0.000000 34 H 9.985991 2.608695 1.779508 0.000000 35 H 8.266601 3.059483 4.256095 4.744455 0.000000 36 H 9.996931 2.498634 4.714383 4.530201 1.776284 37 H 9.054083 2.475975 4.852737 4.878190 1.774342 38 H 8.712005 4.034416 2.594931 3.459950 3.484897 39 H 10.541854 4.311104 4.529482 4.582908 3.539241 40 H 13.947518 4.494090 6.149526 4.651346 6.448843 41 H 13.018720 5.798431 6.603175 6.119731 5.557041 42 H 11.806639 4.913068 3.585197 2.548467 6.841001 43 H 6.636062 5.145941 4.666832 5.390125 5.922845 44 H 11.003007 6.969290 4.764967 5.189423 7.118213 45 H 4.581693 6.841633 5.921467 7.089537 6.700846 46 H 4.598290 5.573135 4.474281 6.004377 3.824952 47 H 2.675034 8.954897 7.711446 9.130691 8.194657 48 H 2.675932 8.049134 6.686489 8.339380 6.087649 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818029 0.000000 39 H 3.156929 4.701299 2.419882 0.000000 40 H 4.946963 6.144647 6.058696 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419384 7.185852 4.509527 5.359272 4.685729 43 H 6.815901 5.592975 6.665699 8.345521 9.351617 44 H 7.263753 8.337790 3.666703 4.672423 7.145985 45 H 8.002536 6.731880 7.467784 9.319660 11.188629 46 H 5.531354 4.935368 4.372010 6.015888 9.490360 47 H 9.736091 8.529797 8.827670 10.759599 13.291314 48 H 7.849308 7.213662 6.441271 8.084039 11.919382 41 42 43 44 45 41 H 0.000000 42 H 6.242435 0.000000 43 H 10.483952 7.607974 0.000000 44 H 5.816740 4.166479 9.292101 0.000000 45 H 11.664036 9.214897 2.259815 10.086293 0.000000 46 H 8.483744 7.969135 4.792888 7.401122 4.297256 47 H 13.212226 11.100637 4.707230 11.247397 2.453508 48 H 10.526890 10.113273 6.344819 8.934391 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892657386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000558 -0.000002832 -0.000001899 2 9 0.000000376 -0.000001855 -0.000000371 3 9 -0.000000381 0.000001207 0.000000216 4 8 -0.000000131 0.000001322 0.000000459 5 7 -0.000000362 -0.000000144 0.000002404 6 7 0.000000026 -0.000000544 -0.000001188 7 7 0.000000143 0.000000213 0.000003313 8 7 -0.000000119 -0.000000859 0.000004997 9 7 -0.000000415 0.000001867 -0.000000511 10 6 -0.000000162 0.000000032 0.000000353 11 6 0.000000083 -0.000000311 -0.000001394 12 6 0.000000160 -0.000001012 0.000001084 13 6 -0.000000233 0.000000353 0.000000044 14 6 -0.000000153 0.000000865 -0.000002349 15 6 0.000000202 -0.000000508 -0.000001343 16 6 0.000000302 -0.000000606 -0.000000164 17 6 -0.000000227 0.000001692 0.000000637 18 6 0.000000256 -0.000000983 -0.000001374 19 6 -0.000000093 -0.000000350 -0.000000174 20 6 -0.000000411 0.000001950 0.000000506 21 6 0.000000360 -0.000001938 0.000003402 22 6 0.000000442 -0.000002188 -0.000001552 23 6 0.000000049 0.000000958 0.000000365 24 6 0.000000149 -0.000000437 -0.000001209 25 6 0.000000059 -0.000000155 0.000004081 26 6 0.000000353 -0.000001087 -0.000001491 27 6 -0.000000187 0.000000930 -0.000000860 28 6 0.000000005 -0.000000533 -0.000001387 29 6 -0.000000115 0.000001511 -0.000000468 30 6 -0.000000006 0.000000822 -0.000000923 31 6 -0.000000303 0.000001375 -0.000000641 32 1 0.000000285 -0.000001170 -0.000001641 33 1 0.000000131 -0.000001214 0.000001193 34 1 0.000000332 -0.000001985 0.000000819 35 1 -0.000000267 0.000001687 -0.000001983 36 1 -0.000000157 0.000001308 -0.000002277 37 1 -0.000000016 0.000000569 -0.000003379 38 1 -0.000000245 0.000001375 0.000001419 39 1 -0.000000499 0.000002442 0.000000705 40 1 0.000000263 -0.000001160 -0.000000240 41 1 -0.000000583 0.000002988 0.000000723 42 1 0.000000317 -0.000002302 0.000003007 43 1 0.000000661 -0.000003153 -0.000001862 44 1 -0.000000372 0.000001143 0.000005094 45 1 0.000000440 -0.000002179 -0.000001768 46 1 -0.000000265 0.000001477 -0.000000616 47 1 0.000000239 -0.000001125 -0.000001455 48 1 -0.000000492 0.000002544 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005094 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000083 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= -3.37D-11 DEPred=-8.06D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.00115904D-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: 0.25663 0.74337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 -0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 -0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10875 A38 2.19251 -0.00000 0.00000 -0.00000 0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 0.00000 -0.00000 2.08303 A40 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 -0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 -0.00000 0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.073758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718963 2.571736 2 9 0 -3.568843 -1.114877 1.743978 3 9 0 -7.012117 -1.112371 -1.424083 4 8 0 -0.871095 0.270618 -1.266940 5 7 0 -2.118249 2.042416 0.710889 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809862 2.736462 -0.406728 8 7 0 -3.471563 3.764274 0.718465 9 7 0 8.643708 0.965857 -1.664665 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568574 0.262964 12 6 0 -1.428084 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805899 -2.525820 -0.929200 15 6 0 0.475538 -1.388870 0.874219 16 6 0 -3.968699 -0.894942 0.470486 17 6 0 -3.518007 -0.261951 -1.770236 18 6 0 2.648907 -0.973434 1.062964 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850696 -0.475117 -2.109717 21 6 0 -3.110348 2.667024 1.364999 22 6 0 2.401548 -1.319447 2.369133 23 6 0 -5.723648 -0.901296 -1.120650 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651660 3.756998 -0.358220 26 6 0 5.123765 -0.594138 1.256833 27 6 0 4.009823 -0.135962 -0.835968 28 6 0 6.332509 -0.201088 0.706614 29 6 0 5.213788 0.258802 -1.397586 30 6 0 6.385039 0.229456 -0.627713 31 6 0 7.630012 0.635292 -1.199673 32 1 0 -1.532179 -2.011898 1.029105 33 1 0 -0.368559 1.026911 1.163425 34 1 0 -1.846970 0.412231 1.940029 35 1 0 -0.149324 -2.116078 -1.698035 36 1 0 -1.796408 -2.689590 -1.361311 37 1 0 -0.407163 -3.491249 -0.606839 38 1 0 -1.060917 1.227218 -1.329402 39 1 0 -2.812355 0.062976 -2.526412 40 1 0 -5.990989 -1.455117 0.952543 41 1 0 -5.211081 -0.316723 -3.119860 42 1 0 -3.525300 2.297365 2.292400 43 1 0 3.084628 -1.357242 3.205624 44 1 0 -2.664890 4.518222 -1.126231 45 1 0 5.105333 -0.931611 2.287836 46 1 0 3.098902 -0.115174 -1.423509 47 1 0 7.238907 -0.227581 1.301985 48 1 0 5.253833 0.591307 -2.429488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082212 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938618 4.748933 6.550724 2.775182 1.351247 8 N 7.163050 4.986708 6.395913 4.786428 2.190048 9 N 9.353604 12.848919 15.794992 9.548457 11.073479 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678658 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195812 6.602820 25 C 7.080379 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721807 12.439273 6.561676 7.726334 27 C 4.975407 8.065394 11.080722 4.916747 6.685159 28 C 6.079800 9.997395 13.544347 7.483938 8.743491 29 C 6.293331 9.428204 12.302584 6.086297 7.834904 30 C 6.767833 10.320462 13.487716 7.284353 8.796851 31 C 8.192770 11.710787 14.747767 8.509192 10.032888 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281912 3.894370 7.443694 2.594455 2.073030 34 H 3.417225 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449328 3.102892 5.175854 37 H 3.818357 4.601055 7.067699 3.847416 5.940174 38 H 5.212752 4.606601 6.395266 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871468 3.456307 6.131593 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188820 6.697111 44 H 8.014272 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693141 12.674525 7.056874 7.969424 46 H 4.904955 7.449242 10.160073 3.991769 6.035686 47 H 6.779534 10.853115 14.536367 8.521720 9.646690 48 H 7.116724 9.908001 12.424446 6.242523 8.143418 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676824 12.660578 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422997 1.547222 13 C 4.672472 3.426078 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692220 12.926494 2.578010 17 C 5.501464 3.710444 4.733526 12.223992 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852742 5.238436 5.244933 14.224480 3.868080 20 C 6.836809 4.739312 5.279493 13.578417 3.844316 21 C 6.047573 2.198887 1.323798 12.256862 3.604879 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497433 14.498383 4.333290 24 C 2.453698 6.695439 8.589965 5.395712 5.549993 25 C 6.389810 1.323809 1.353345 11.708228 4.126834 26 C 3.743719 7.869912 9.652215 4.833087 6.837284 27 C 2.829701 6.504136 8.578999 4.834629 5.611664 28 C 4.878241 8.727366 10.575635 3.510892 7.936243 29 C 4.214942 7.513472 9.602152 3.512208 6.903758 30 C 5.072153 8.572649 10.557449 2.592130 7.970553 31 C 6.467045 9.703345 11.692508 1.163215 9.288011 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953910 2.732269 4.161703 9.445781 2.160033 34 H 4.058637 3.303134 3.920167 11.106514 2.194103 35 H 2.796798 5.288856 7.173233 9.317556 2.830948 36 H 4.063809 5.509396 6.984551 11.065728 2.767571 37 H 3.259721 6.386861 7.986838 10.144114 3.502147 38 H 3.784306 1.920954 4.054827 9.713931 1.934194 39 H 5.275005 3.556062 4.966224 11.523852 2.708455 40 H 7.583890 6.074436 5.800374 15.062710 4.730981 41 H 7.579307 5.315197 5.866276 13.989917 4.713850 42 H 6.400675 3.228130 2.152204 12.865303 4.014451 43 H 3.358708 7.332361 8.683290 7.747249 5.836504 44 H 7.092511 2.103195 2.149898 11.865648 4.960894 45 H 4.107479 8.278607 9.903403 5.634070 7.128739 46 H 2.448429 5.767289 7.925223 5.654349 4.831229 47 H 5.844944 9.673958 11.445067 3.492674 8.914861 48 H 4.844079 7.654347 9.803563 3.495211 7.231063 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584129 6.196349 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567735 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171473 6.703838 8.343151 6.608408 4.731174 27 C 5.220688 5.820202 7.063434 5.376921 4.121369 28 C 7.362930 7.831446 9.446997 7.683562 5.978547 29 C 6.583094 7.086928 8.333333 6.649070 5.506990 30 C 7.545432 8.004270 9.448410 7.706622 6.308485 31 C 8.919913 9.326044 10.747603 9.012790 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358796 6.879172 8.610625 6.916175 4.862345 46 H 4.567007 5.222754 6.218406 4.615519 3.712666 47 H 8.302762 8.732965 10.430681 8.659041 6.875662 48 H 7.045930 7.519737 8.582976 6.977656 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309846 6.820057 4.534109 4.997550 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245189 5.578932 5.080777 26 C 9.131359 9.162626 2.511249 10.497060 10.527948 27 C 8.120325 7.586630 2.481812 9.422047 8.958027 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441339 8.755244 3.761825 10.726034 10.116304 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702537 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621681 5.471771 5.749704 34 H 2.893094 4.124676 4.785627 4.170443 5.119589 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004090 5.346319 4.142315 3.846125 37 H 4.537177 4.632409 4.297347 5.498522 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702269 4.801578 7.094397 4.392807 5.368609 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792389 4.898224 7.949044 6.362533 5.538811 45 H 9.254304 9.553972 2.745194 10.622558 10.893546 46 H 7.358412 6.627612 2.668642 8.615059 7.987273 47 H 11.258205 11.187087 4.656342 12.625292 12.564214 48 H 9.781302 8.837864 4.629392 11.011255 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808014 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631884 7.932291 0.000000 26 C 8.857060 3.028821 11.109147 1.403415 9.055276 27 C 7.962275 3.776223 9.767662 1.402980 7.730377 28 C 9.890758 4.412160 12.213930 2.425587 9.874999 29 C 9.095200 4.958603 11.002274 2.426154 8.670809 30 C 10.003750 5.219999 12.171355 2.803583 9.704541 31 C 11.227681 6.625272 13.442008 4.232498 10.778028 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825261 6.132859 4.645047 3.870572 34 H 2.647805 4.607901 5.110943 6.047230 4.137262 35 H 6.405303 4.866562 5.734296 4.896557 6.523021 36 H 6.152440 5.780687 4.321935 6.396362 6.579980 37 H 7.008544 4.632708 5.936065 5.357777 7.591881 38 H 3.678724 5.670391 5.129835 5.621464 3.142204 39 H 4.691796 7.284383 3.373665 7.428691 4.286336 40 H 5.045816 8.512333 2.162479 9.984711 6.327350 41 H 5.781850 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943683 5.168469 8.197944 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483204 6.223119 8.494818 1.081424 45 H 9.016607 2.732669 11.352775 2.165018 9.442224 46 H 7.353311 4.039890 8.862679 2.146716 7.014094 47 H 10.746617 5.072575 13.204199 3.408813 10.791499 48 H 9.416276 5.900278 11.155536 3.409577 8.764049 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520172 8.393513 33 H 5.727316 4.951774 6.827955 6.189618 7.032439 34 H 7.076065 6.504514 8.294658 7.811372 8.625120 35 H 6.233219 4.686418 7.173819 5.873099 7.024601 36 H 7.689889 6.364693 8.749185 7.605076 8.717516 37 H 6.515956 5.551595 7.614032 6.803180 7.744552 38 H 6.946671 5.273911 7.800523 6.349363 7.545208 39 H 8.816277 7.031307 9.703129 8.107501 9.392807 40 H 11.152203 10.244763 12.389579 11.576168 12.589721 41 H 11.226818 9.501258 12.161815 10.581841 11.873463 42 H 9.178209 8.513861 10.292394 9.702752 10.536514 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616568 8.142326 10.323972 8.960462 10.027126 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349535 3.256750 0.000000 34 H 9.986025 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530198 1.776284 37 H 9.054058 2.475975 4.852741 4.878190 1.774342 38 H 8.712029 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947527 4.494091 6.149525 4.651345 6.448836 41 H 13.018722 5.798435 6.603174 6.119730 5.557036 42 H 11.806695 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666826 5.390123 5.922850 44 H 11.003071 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921452 7.089527 6.700862 46 H 4.598290 5.573131 4.474356 6.004431 3.824911 47 H 2.675034 8.954898 7.711451 9.130697 8.194662 48 H 2.675932 8.049130 6.686558 8.339433 6.087615 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185848 4.509528 5.359266 4.685719 43 H 6.815905 5.592983 6.665690 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145979 45 H 8.002549 6.731901 7.467770 9.319654 11.188629 46 H 5.531324 4.935313 4.372066 6.015902 9.490373 47 H 9.736095 8.529802 8.827667 10.759596 13.291316 48 H 7.849279 7.213611 6.441322 8.084052 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816730 4.166479 9.292093 0.000000 45 H 11.664033 9.214886 2.259810 10.086273 0.000000 46 H 8.483752 7.969213 4.792891 7.401218 4.297257 47 H 13.212224 11.100649 4.707229 11.247403 2.453507 48 H 10.526897 10.113358 6.344822 8.934501 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887762656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2310 1076. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000522 -0.000002590 -0.000001779 2 9 0.000000353 -0.000001879 -0.000000389 3 9 -0.000000213 0.000001225 0.000000269 4 8 -0.000000251 0.000001234 0.000000536 5 7 0.000000225 -0.000000912 0.000002471 6 7 0.000000047 -0.000000200 -0.000001209 7 7 -0.000000212 0.000000385 0.000003185 8 7 0.000000094 -0.000000781 0.000004386 9 7 -0.000000298 0.000001917 -0.000000547 10 6 0.000000014 0.000000093 0.000000127 11 6 0.000000122 -0.000000308 -0.000001313 12 6 0.000000165 -0.000001106 0.000001170 13 6 -0.000000043 0.000000377 0.000000219 14 6 -0.000000099 0.000000903 -0.000002303 15 6 0.000000196 -0.000000906 -0.000001431 16 6 0.000000111 -0.000000618 -0.000000029 17 6 -0.000000349 0.000001668 0.000000423 18 6 0.000000251 -0.000001028 -0.000001363 19 6 0.000000054 -0.000000352 -0.000000070 20 6 -0.000000373 0.000001974 0.000000506 21 6 0.000000107 -0.000001398 0.000003375 22 6 0.000000485 -0.000002347 -0.000001717 23 6 -0.000000203 0.000000951 0.000000224 24 6 0.000000069 -0.000000417 -0.000001228 25 6 -0.000000232 0.000000263 0.000004476 26 6 0.000000263 -0.000001157 -0.000001446 27 6 -0.000000134 0.000000946 -0.000000795 28 6 0.000000168 -0.000000539 -0.000001348 29 6 -0.000000234 0.000001544 -0.000000585 30 6 -0.000000080 0.000000806 -0.000000876 31 6 -0.000000352 0.000001363 -0.000000630 32 1 0.000000237 -0.000001100 -0.000001661 33 1 0.000000187 -0.000001203 0.000001193 34 1 0.000000342 -0.000002036 0.000000864 35 1 -0.000000253 0.000001687 -0.000002023 36 1 -0.000000183 0.000001300 -0.000002297 37 1 -0.000000012 0.000000577 -0.000003361 38 1 -0.000000281 0.000001272 0.000001536 39 1 -0.000000462 0.000002448 0.000000671 40 1 0.000000217 -0.000001147 -0.000000269 41 1 -0.000000560 0.000002980 0.000000741 42 1 0.000000347 -0.000002469 0.000003121 43 1 0.000000630 -0.000003175 -0.000001849 44 1 -0.000000327 0.000001016 0.000005160 45 1 0.000000449 -0.000002206 -0.000001791 46 1 -0.000000262 0.000001510 -0.000000593 47 1 0.000000235 -0.000001149 -0.000001478 48 1 -0.000000475 0.000002585 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005160 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000024 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -3.91D-11 DEPred=-3.07D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.14539959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70521 0.29479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.439380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718966 2.571737 2 9 0 -3.568843 -1.114874 1.743980 3 9 0 -7.012118 -1.112371 -1.424080 4 8 0 -0.871095 0.270613 -1.266942 5 7 0 -2.118246 2.042416 0.710884 6 7 0 1.546818 -1.022799 0.238436 7 7 0 -1.809858 2.736459 -0.406734 8 7 0 -3.471557 3.764276 0.718458 9 7 0 8.643704 0.965867 -1.664662 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262966 12 6 0 -1.428083 0.804228 1.013342 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805900 -2.525823 -0.929197 15 6 0 0.475537 -1.388872 0.874220 16 6 0 -3.968699 -0.894940 0.470487 17 6 0 -3.518007 -0.261954 -1.770235 18 6 0 2.648907 -0.973436 1.062964 19 6 0 -5.305006 -1.120570 0.183587 20 6 0 -4.850696 -0.475119 -2.109716 21 6 0 -3.110343 2.667027 1.364995 22 6 0 2.401548 -1.319451 2.369134 23 6 0 -5.723648 -0.901296 -1.120648 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756997 -0.358227 26 6 0 5.123767 -0.594151 1.256829 27 6 0 4.009819 -0.135948 -0.835963 28 6 0 6.332510 -0.201098 0.706611 29 6 0 5.213784 0.258818 -1.397580 30 6 0 6.385037 0.229461 -0.627711 31 6 0 7.630009 0.635299 -1.199671 32 1 0 -1.532180 -2.011898 1.029107 33 1 0 -0.368557 1.026910 1.163421 34 1 0 -1.846969 0.412234 1.940028 35 1 0 -0.149325 -2.116083 -1.698033 36 1 0 -1.796410 -2.689593 -1.361308 37 1 0 -0.407165 -3.491252 -0.606834 38 1 0 -1.060916 1.227213 -1.329405 39 1 0 -2.812355 0.062970 -2.526412 40 1 0 -5.990989 -1.455113 0.952546 41 1 0 -5.211082 -0.316728 -3.119859 42 1 0 -3.525295 2.297370 2.292396 43 1 0 3.084629 -1.357245 3.205624 44 1 0 -2.664885 4.518220 -1.126239 45 1 0 5.105336 -0.931635 2.287829 46 1 0 3.098896 -0.115151 -1.423501 47 1 0 7.238909 -0.227600 1.301979 48 1 0 5.253826 0.591334 -2.429479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801192 7 N 5.938621 4.748933 6.550724 2.775181 1.351247 8 N 7.163053 4.986709 6.395915 4.786428 2.190048 9 N 9.353604 12.848916 15.794990 9.548454 11.073470 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828397 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136476 5.195811 6.602816 25 C 7.080382 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561677 7.726337 27 C 4.975406 8.065390 11.080720 4.916742 6.685146 28 C 6.079800 9.997395 13.544347 7.483939 8.743491 29 C 6.293331 9.428201 12.302582 6.086293 7.834890 30 C 6.767833 10.320459 13.487716 7.284350 8.796844 31 C 8.192770 11.710785 14.747766 8.509189 10.032880 32 H 2.768924 2.337454 6.070996 3.304351 4.108796 33 H 3.281916 3.894370 7.443695 2.594455 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102891 5.175855 37 H 3.818355 4.601055 7.067699 3.847416 5.940174 38 H 5.212755 4.606601 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871471 3.456308 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014275 6.386473 7.119740 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056878 7.969433 46 H 4.904955 7.449236 10.160071 3.991761 6.035666 47 H 6.779534 10.853116 14.536367 8.521721 9.646694 48 H 7.116723 9.907996 12.424444 6.242516 8.143399 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676814 12.660565 0.000000 10 C 3.230504 2.975420 4.499766 10.382431 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422990 1.547222 13 C 4.672472 3.426078 4.412437 11.827507 1.535093 14 C 3.026174 5.382613 7.027506 10.100883 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692221 12.926491 2.578010 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441289 19 C 6.852741 5.238436 5.244935 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578415 3.844316 21 C 6.047570 2.198887 1.323798 12.256851 3.604879 22 C 2.314830 6.472387 7.941182 7.775519 4.816918 23 C 7.397401 5.390797 5.497435 14.498382 4.333290 24 C 2.453697 6.695435 8.589960 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708216 4.126834 26 C 3.743719 7.869915 9.652218 4.833087 6.837285 27 C 2.829702 6.504122 8.578983 4.834629 5.611660 28 C 4.878240 8.727367 10.575635 3.510892 7.936243 29 C 4.214942 7.513457 9.602135 3.512208 6.903754 30 C 5.072153 8.572642 10.557440 2.592130 7.970551 31 C 6.467044 9.703336 11.692497 1.163215 9.288009 32 H 3.329220 4.968465 6.100974 10.939474 2.143845 33 H 2.953907 2.732269 4.161703 9.445773 2.160033 34 H 4.058635 3.303134 3.920167 11.106508 2.194103 35 H 2.796799 5.288855 7.173233 9.317558 2.830948 36 H 4.063810 5.509396 6.984552 11.065731 2.767571 37 H 3.259723 6.386860 7.986839 10.144119 3.502147 38 H 3.784304 1.920953 4.054827 9.713926 1.934194 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074436 5.800376 15.062708 4.730981 41 H 7.579307 5.315198 5.866278 13.989916 4.713850 42 H 6.400672 3.228130 2.152204 12.865292 4.014451 43 H 3.358708 7.332363 8.683291 7.747248 5.836505 44 H 7.092508 2.103195 2.149898 11.865635 4.960894 45 H 4.107478 8.278617 9.903413 5.634070 7.128742 46 H 2.448429 5.767267 7.925200 5.654349 4.831222 47 H 5.844944 9.673962 11.445071 3.492674 8.914863 48 H 4.844080 7.654325 9.803538 3.495211 7.231056 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171472 6.703840 8.343152 6.608405 4.731174 27 C 5.220688 5.820192 7.063430 5.376927 4.121370 28 C 7.362930 7.831446 9.446997 7.683561 5.978547 29 C 6.583095 7.086918 8.333330 6.649076 5.506990 30 C 7.545432 8.004264 9.448409 7.706625 6.308485 31 C 8.919913 9.326038 10.747601 9.012792 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358795 6.879178 8.610627 6.916170 4.862344 46 H 4.567008 5.222738 6.218401 4.615529 3.712667 47 H 8.302762 8.732968 10.430682 8.659038 6.875662 48 H 7.045930 7.519723 8.582971 6.977664 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309848 6.820055 4.534111 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270601 9.173232 25 C 4.905293 4.346988 7.245187 5.578933 5.080778 26 C 9.131360 9.162627 2.511249 10.497060 10.527949 27 C 8.120321 7.586627 2.481812 9.422045 8.958025 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441336 8.755242 3.761825 10.726031 10.116302 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126733 12.563010 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119589 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142316 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702271 4.801580 7.094395 4.392809 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792389 4.898225 7.949042 6.362534 5.538812 45 H 9.254306 9.553973 2.745193 10.622559 10.893548 46 H 7.358407 6.627608 2.668642 8.615055 7.987270 47 H 11.258206 11.187088 4.656342 12.625293 12.564214 48 H 9.781297 8.837860 4.629392 11.011252 10.165674 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808009 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631885 7.932287 0.000000 26 C 8.857062 3.028821 11.109147 1.403415 9.055279 27 C 7.962261 3.776223 9.767660 1.402980 7.730361 28 C 9.890757 4.412160 12.213930 2.425587 9.874999 29 C 9.095185 4.958603 11.002272 2.426154 8.670792 30 C 10.003742 5.219999 12.171354 2.803583 9.704531 31 C 11.227671 6.625271 13.442007 4.232498 10.778017 32 H 4.949320 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645043 3.870572 34 H 2.647805 4.607902 5.110943 6.047227 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670392 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428690 4.286337 40 H 5.045817 8.512333 2.162479 9.984710 6.327351 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197939 3.149533 43 H 7.613170 1.080622 9.823963 2.948923 8.471213 44 H 3.135537 8.483205 6.223120 8.494813 1.081424 45 H 9.016617 2.732669 11.352777 2.165018 9.442234 46 H 7.353290 4.039890 8.862676 2.146716 7.014070 47 H 10.746621 5.072575 13.204199 3.408813 10.791504 48 H 9.416255 5.900277 11.155533 3.409577 8.764025 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727319 4.951762 6.827955 6.189606 7.032433 34 H 7.076067 6.504505 8.294658 7.811363 8.625115 35 H 6.233216 4.686424 7.173818 5.873105 7.024603 36 H 7.689887 6.364698 8.749184 7.605081 8.717518 37 H 6.515953 5.551604 7.614031 6.803189 7.744556 38 H 6.946673 5.273902 7.800524 6.349354 7.545204 39 H 8.816278 7.031304 9.703129 8.107498 9.392806 40 H 11.152203 10.244761 12.389579 11.576165 12.589719 41 H 11.226819 9.501256 12.161815 10.581839 11.873462 42 H 9.178211 8.513848 10.292393 9.702738 10.536505 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616571 8.142310 10.323972 8.960444 10.027117 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349528 3.256750 0.000000 34 H 9.986019 2.608694 1.779508 0.000000 35 H 8.266590 3.059483 4.256100 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054063 2.475975 4.852740 4.878191 1.774342 38 H 8.712025 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448837 41 H 13.018721 5.798435 6.603174 6.119730 5.557036 42 H 11.806685 4.913064 3.585198 2.548466 6.840999 43 H 6.636063 5.145942 4.666827 5.390124 5.922849 44 H 11.003059 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841635 5.921460 7.089534 6.700856 46 H 4.598289 5.573132 4.474338 6.004418 3.824923 47 H 2.675034 8.954897 7.711454 9.130699 8.194660 48 H 2.675931 8.049131 6.686542 8.339421 6.087623 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685721 43 H 6.815904 5.592982 6.665692 8.345518 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002544 6.731893 7.467775 9.319656 11.188630 46 H 5.531332 4.935328 4.372051 6.015898 9.490369 47 H 9.736092 8.529797 8.827670 10.759597 13.291317 48 H 7.849286 7.213624 6.441309 8.084048 11.919392 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816731 4.166479 9.292095 0.000000 45 H 11.664034 9.214895 2.259812 10.086283 0.000000 46 H 8.483749 7.969194 4.792890 7.401193 4.297257 47 H 13.212225 11.100652 4.707229 11.247408 2.453507 48 H 10.526894 10.113338 6.344821 8.934475 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888749219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1277 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1475 489. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000532 -0.000002598 -0.000001767 2 9 0.000000360 -0.000001885 -0.000000359 3 9 -0.000000227 0.000001223 0.000000263 4 8 -0.000000237 0.000001225 0.000000524 5 7 0.000000026 -0.000000776 0.000002591 6 7 0.000000082 -0.000000223 -0.000001234 7 7 -0.000000124 0.000000336 0.000003168 8 7 0.000000029 -0.000000899 0.000004584 9 7 -0.000000352 0.000001891 -0.000000525 10 6 -0.000000028 0.000000074 0.000000162 11 6 0.000000092 -0.000000319 -0.000001345 12 6 0.000000167 -0.000001098 0.000001163 13 6 -0.000000068 0.000000376 0.000000194 14 6 -0.000000100 0.000000897 -0.000002308 15 6 0.000000207 -0.000000887 -0.000001408 16 6 0.000000104 -0.000000602 -0.000000103 17 6 -0.000000328 0.000001668 0.000000469 18 6 0.000000235 -0.000001013 -0.000001383 19 6 0.000000055 -0.000000354 -0.000000079 20 6 -0.000000373 0.000001973 0.000000513 21 6 0.000000178 -0.000001475 0.000003347 22 6 0.000000465 -0.000002349 -0.000001691 23 6 -0.000000171 0.000000946 0.000000259 24 6 0.000000115 -0.000000417 -0.000001202 25 6 -0.000000168 0.000000294 0.000004338 26 6 0.000000228 -0.000001149 -0.000001456 27 6 -0.000000167 0.000000925 -0.000000776 28 6 0.000000119 -0.000000578 -0.000001227 29 6 -0.000000316 0.000001532 -0.000000644 30 6 -0.000000139 0.000000782 -0.000000845 31 6 -0.000000126 0.000001442 -0.000000734 32 1 0.000000244 -0.000001103 -0.000001655 33 1 0.000000197 -0.000001206 0.000001193 34 1 0.000000352 -0.000002032 0.000000844 35 1 -0.000000253 0.000001689 -0.000002019 36 1 -0.000000176 0.000001302 -0.000002293 37 1 -0.000000012 0.000000580 -0.000003359 38 1 -0.000000285 0.000001300 0.000001529 39 1 -0.000000467 0.000002453 0.000000670 40 1 0.000000224 -0.000001149 -0.000000272 41 1 -0.000000566 0.000002984 0.000000732 42 1 0.000000378 -0.000002423 0.000003029 43 1 0.000000631 -0.000003171 -0.000001853 44 1 -0.000000333 0.000001047 0.000005139 45 1 0.000000452 -0.000002183 -0.000001802 46 1 -0.000000256 0.000001501 -0.000000601 47 1 0.000000261 -0.000001130 -0.000001475 48 1 -0.000000459 0.000002580 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005139 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000012 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= 2.82D-11 DEPred=-3.44D-12 R=-8.20D+00 Trust test=-8.20D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.25241809D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 -0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 -0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00000 -0.00000 -0.91719 D31 1.25162 0.00000 0.00000 -0.00000 -0.00000 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00000 -0.00000 -2.98740 D34 -0.81859 0.00000 0.00000 -0.00000 -0.00000 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17901 0.00000 0.00000 -0.00000 -0.00000 1.17901 D37 -2.93536 0.00000 0.00000 -0.00000 -0.00000 -2.93537 D38 -0.88697 -0.00000 0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 0.00000 0.00000 -0.00000 -0.00000 -3.09521 D49 0.05236 0.00000 0.00000 -0.00000 -0.00000 0.05236 D50 1.12805 -0.00000 0.00000 -0.00000 -0.00000 1.12805 D51 -2.00756 -0.00000 0.00000 -0.00000 -0.00000 -2.00756 D52 -0.98448 0.00000 0.00000 -0.00000 -0.00000 -0.98448 D53 2.16309 0.00000 0.00000 -0.00000 -0.00000 2.16309 D54 1.12694 0.00000 0.00000 -0.00000 -0.00000 1.12694 D55 -0.97573 -0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 -0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 D64 -1.23770 -0.00000 0.00000 -0.00001 -0.00001 -1.23770 D65 -2.16757 -0.00000 0.00000 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-0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D88 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05427 -0.00000 0.00000 -0.00001 -0.00001 -3.05428 D90 0.08790 -0.00000 0.00000 -0.00001 -0.00001 0.08789 D91 0.09128 -0.00000 0.00000 -0.00001 -0.00001 0.09127 D92 -3.04973 -0.00000 0.00000 -0.00001 -0.00001 -3.04975 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 0.00000 -0.00000 -0.00000 0.01134 D103 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 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=-5.802248D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718959 2.571736 2 9 0 -3.568843 -1.114878 1.743977 3 9 0 -7.012116 -1.112373 -1.424084 4 8 0 -0.871095 0.270620 -1.266939 5 7 0 -2.118251 2.042416 0.710890 6 7 0 1.546820 -1.022798 0.238435 7 7 0 -1.809864 2.736463 -0.406726 8 7 0 -3.471568 3.764272 0.718467 9 7 0 8.643711 0.965851 -1.664666 10 6 0 -1.558202 -0.216466 -0.142142 11 6 0 -0.888702 -1.568573 0.262964 12 6 0 -1.428085 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473978 14 6 0 -0.805898 -2.525818 -0.929201 15 6 0 0.475538 -1.388868 0.874218 16 6 0 -3.968698 -0.894943 0.470485 17 6 0 -3.518007 -0.261950 -1.770236 18 6 0 2.648908 -0.973433 1.062964 19 6 0 -5.305005 -1.120573 0.183583 20 6 0 -4.850695 -0.475116 -2.109717 21 6 0 -3.110352 2.667022 1.365001 22 6 0 2.401548 -1.319444 2.369134 23 6 0 -5.723647 -0.901297 -1.120651 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651664 3.756998 -0.358218 26 6 0 5.123766 -0.594137 1.256833 27 6 0 4.009824 -0.135965 -0.835969 28 6 0 6.332510 -0.201088 0.706614 29 6 0 5.213791 0.258797 -1.397587 30 6 0 6.385041 0.229453 -0.627713 31 6 0 7.630015 0.635287 -1.199674 32 1 0 -1.532178 -2.011898 1.029104 33 1 0 -0.368560 1.026913 1.163426 34 1 0 -1.846971 0.412231 1.940030 35 1 0 -0.149323 -2.116075 -1.698036 36 1 0 -1.796407 -2.689588 -1.361312 37 1 0 -0.407161 -3.491247 -0.606840 38 1 0 -1.060918 1.227220 -1.329401 39 1 0 -2.812355 0.062978 -2.526411 40 1 0 -5.990988 -1.455119 0.952542 41 1 0 -5.211081 -0.316723 -3.119861 42 1 0 -3.525303 2.297362 2.292401 43 1 0 3.084628 -1.357238 3.205624 44 1 0 -2.664896 4.518222 -1.126228 45 1 0 5.105333 -0.931607 2.287837 46 1 0 3.098904 -0.115178 -1.423511 47 1 0 7.238907 -0.227580 1.301986 48 1 0 5.253835 0.591300 -2.429490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082210 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128161 4.801197 7 N 5.938617 4.748932 6.550723 2.775182 1.351247 8 N 7.163049 4.986706 6.395910 4.786428 2.190048 9 N 9.353605 12.848920 15.794993 9.548458 11.073486 10 C 3.865672 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678656 2.966418 6.387160 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419783 2.918584 14 C 3.914548 4.095180 6.384347 2.817514 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256533 9.976978 4.400743 5.652000 19 C 6.534988 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135652 4.664767 21 C 5.965204 3.828395 6.106274 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143882 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195813 6.602823 25 C 7.080377 5.384758 6.622717 4.018834 2.089811 26 C 4.705028 8.721808 12.439273 6.561676 7.726337 27 C 4.975407 8.065395 11.080723 4.916749 6.685165 28 C 6.079800 9.997396 13.544348 7.483939 8.743494 29 C 6.293331 9.428206 12.302585 6.086300 7.834910 30 C 6.767833 10.320463 13.487717 7.284354 8.796856 31 C 8.192770 11.710789 14.747768 8.509193 10.032894 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281911 3.894370 7.443694 2.594454 2.073030 34 H 3.417223 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784084 3.906925 5.449327 3.102892 5.175854 37 H 3.818359 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606600 6.395266 0.977250 2.438296 39 H 6.468847 4.493978 4.498285 2.323333 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223910 41 H 8.359243 5.195278 2.598547 4.755393 5.459467 42 H 5.871466 3.456305 6.131592 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697111 44 H 8.014271 6.386472 7.119736 4.612986 3.131045 45 H 4.436514 8.693141 12.674525 7.056874 7.969425 46 H 4.904955 7.449243 10.160075 3.991772 6.035693 47 H 6.779534 10.853116 14.536367 8.521720 9.646693 48 H 7.116724 9.908003 12.424448 6.242526 8.143426 6 7 8 9 10 6 N 0.000000 7 N 5.080906 0.000000 8 N 6.952027 2.254708 0.000000 9 N 7.611989 10.676831 12.660586 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.423001 1.547222 13 C 4.672473 3.426077 4.412435 11.827511 1.535093 14 C 3.026173 5.382613 7.027505 10.100879 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692218 12.926495 2.578009 17 C 5.501465 3.710443 4.733524 12.223993 2.548253 18 C 1.377274 5.983641 7.747564 6.865744 4.441290 19 C 6.852742 5.238435 5.244931 14.224481 3.868080 20 C 6.836810 4.739311 5.279491 13.578418 3.844316 21 C 6.047575 2.198887 1.323798 12.256869 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390796 5.497431 14.498385 4.333290 24 C 2.453697 6.695443 8.589969 5.395712 5.549994 25 C 6.389813 1.323809 1.353345 11.708237 4.126834 26 C 3.743719 7.869915 9.652219 4.833087 6.837285 27 C 2.829701 6.504143 8.579006 4.834629 5.611666 28 C 4.878241 8.727370 10.575640 3.510892 7.936244 29 C 4.214942 7.513479 9.602160 3.512208 6.903760 30 C 5.072153 8.572655 10.557456 2.592130 7.970555 31 C 6.467045 9.703351 11.692516 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953913 2.732269 4.161704 9.445785 2.160034 34 H 4.058639 3.303134 3.920166 11.106518 2.194103 35 H 2.796797 5.288856 7.173233 9.317554 2.830948 36 H 4.063809 5.509396 6.984550 11.065727 2.767571 37 H 3.259719 6.386861 7.986838 10.144111 3.502147 38 H 3.784308 1.920954 4.054827 9.713935 1.934194 39 H 5.275006 3.556062 4.966223 11.523854 2.708455 40 H 7.583890 6.074435 5.800372 15.062711 4.730981 41 H 7.579308 5.315197 5.866275 13.989919 4.713850 42 H 6.400677 3.228130 2.152204 12.865310 4.014450 43 H 3.358708 7.332361 8.683289 7.747249 5.836503 44 H 7.092514 2.103195 2.149898 11.865658 4.960894 45 H 4.107479 8.278608 9.903404 5.634070 7.128739 46 H 2.448428 5.767297 7.925231 5.654349 4.831232 47 H 5.844944 9.673961 11.445071 3.492674 8.914862 48 H 4.844079 7.654355 9.803573 3.495211 7.231065 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447968 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567738 7.048567 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703840 8.343151 6.608407 4.731174 27 C 5.220688 5.820206 7.063435 5.376920 4.121369 28 C 7.362930 7.831449 9.446998 7.683562 5.978547 29 C 6.583094 7.086932 8.333335 6.649068 5.506990 30 C 7.545432 8.004273 9.448412 7.706621 6.308485 31 C 8.919913 9.326048 10.747605 9.012788 7.719117 32 H 1.094335 2.818093 2.631795 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575295 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091996 3.427693 5.618942 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796426 3.499114 44 H 6.491055 4.461079 5.036183 7.287880 6.982681 45 H 6.358796 6.879172 8.610625 6.916176 4.862345 46 H 4.567007 5.222759 6.218408 4.615517 3.712666 47 H 8.302762 8.732967 10.430681 8.659040 6.875662 48 H 7.045930 7.519742 8.582978 6.977654 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823787 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771539 4.309845 6.820059 4.534108 4.997549 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919243 7.804684 1.470268 9.270603 9.173233 25 C 4.905291 4.346985 7.245191 5.578931 5.080775 26 C 9.131360 9.162627 2.511249 10.497060 10.527949 27 C 8.120326 7.586631 2.481812 9.422048 8.958028 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441341 8.755246 3.761825 10.726035 10.116305 30 C 10.472355 9.980841 4.273642 11.795676 11.354934 31 C 11.817833 11.198614 5.702538 13.126736 12.563013 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492944 3.621683 5.471771 5.749703 34 H 2.893094 4.124676 4.785628 4.170443 5.119589 35 H 4.558648 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094399 4.392805 5.368607 43 H 7.579189 8.339882 2.219944 8.920465 9.591681 44 H 5.792387 4.898223 7.949047 6.362531 5.538809 45 H 9.254304 9.553972 2.745194 10.622558 10.893547 46 H 7.358413 6.627614 2.668642 8.615060 7.987275 47 H 11.258205 11.187088 4.656342 12.625292 12.564214 48 H 9.781303 8.837865 4.629392 11.011257 10.165679 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073527 8.852810 0.000000 24 C 7.808017 2.539194 9.807581 0.000000 25 C 2.089958 7.664441 5.631882 7.932296 0.000000 26 C 8.857062 3.028821 11.109147 1.403415 9.055279 27 C 7.962281 3.776223 9.767663 1.402980 7.730384 28 C 9.890762 4.412160 12.213931 2.425587 9.875004 29 C 9.095207 4.958603 11.002275 2.426154 8.670818 30 C 10.003756 5.219999 12.171356 2.803583 9.704548 31 C 11.227688 6.625272 13.442009 4.232498 10.778036 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645050 3.870572 34 H 2.647805 4.607900 5.110943 6.047232 4.137262 35 H 6.405303 4.866563 5.734296 4.896556 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579979 37 H 7.008543 4.632709 5.936065 5.357775 7.591881 38 H 3.678724 5.670390 5.129835 5.621466 3.142204 39 H 4.691795 7.284383 3.373665 7.428692 4.286335 40 H 5.045814 8.512332 2.162479 9.984711 6.327348 41 H 5.781849 9.438571 2.145062 9.846777 5.547295 42 H 1.081159 6.943683 5.168468 8.197947 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223117 8.494822 1.081424 45 H 9.016609 2.732669 11.352775 2.165018 9.442226 46 H 7.353318 4.039890 8.862681 2.146716 7.014102 47 H 10.746621 5.072575 13.204199 3.408813 10.791503 48 H 9.416284 5.900278 11.155538 3.409577 8.764059 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140962 8.076902 7.520171 8.393513 33 H 5.727318 4.951779 6.827958 6.189623 7.032443 34 H 7.076066 6.504517 8.294660 7.811376 8.625123 35 H 6.233219 4.686417 7.173818 5.873097 7.024600 36 H 7.689889 6.364691 8.749185 7.605075 8.717515 37 H 6.515956 5.551592 7.614031 6.803176 7.744550 38 H 6.946673 5.273915 7.800525 6.349367 7.545211 39 H 8.816278 7.031309 9.703130 8.107502 9.392809 40 H 11.152203 10.244764 12.389579 11.576169 12.589721 41 H 11.226819 9.501259 12.161816 10.581842 11.873464 42 H 9.178211 8.513867 10.292398 9.702758 10.536519 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616572 8.142334 10.323977 8.960471 10.027134 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349540 3.256750 0.000000 34 H 9.986028 2.608694 1.779508 0.000000 35 H 8.266586 3.059483 4.256102 4.744456 0.000000 36 H 9.996917 2.498634 4.714385 4.530198 1.776284 37 H 9.054056 2.475975 4.852741 4.878191 1.774342 38 H 8.712033 4.034417 2.594931 3.459952 3.484899 39 H 10.541862 4.311108 4.529481 4.582908 3.539239 40 H 13.947528 4.494091 6.149524 4.651345 6.448835 41 H 13.018724 5.798436 6.603174 6.119730 5.557035 42 H 11.806701 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922851 44 H 11.003080 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921453 7.089528 6.700862 46 H 4.598290 5.573130 4.474362 6.004435 3.824909 47 H 2.675034 8.954897 7.711453 9.130698 8.194662 48 H 2.675932 8.049130 6.686563 8.339438 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592984 6.665690 8.345517 9.351618 44 H 7.263750 8.337789 3.666704 4.672415 7.145977 45 H 8.002549 6.731902 7.467770 9.319655 11.188629 46 H 5.531322 4.935309 4.372071 6.015904 9.490374 47 H 9.736095 8.529801 8.827669 10.759597 13.291316 48 H 7.849277 7.213606 6.441327 8.084054 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816728 4.166479 9.292093 0.000000 45 H 11.664033 9.214887 2.259810 10.086274 0.000000 46 H 8.483753 7.969220 4.792891 7.401227 4.297257 47 H 13.212224 11.100652 4.707228 11.247408 2.453507 48 H 10.526898 10.113366 6.344822 8.934512 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887238263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2432 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2246 2051. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000530 -0.000002531 -0.000001745 2 9 0.000000349 -0.000001888 -0.000000364 3 9 -0.000000224 0.000001221 0.000000265 4 8 -0.000000259 0.000001209 0.000000533 5 7 -0.000000030 -0.000000823 0.000002709 6 7 0.000000094 -0.000000112 -0.000001275 7 7 -0.000000183 0.000000291 0.000003167 8 7 -0.000000034 -0.000000932 0.000004642 9 7 -0.000000307 0.000001908 -0.000000543 10 6 -0.000000042 0.000000087 0.000000156 11 6 0.000000072 -0.000000323 -0.000001355 12 6 0.000000166 -0.000001079 0.000001196 13 6 -0.000000071 0.000000361 0.000000202 14 6 -0.000000088 0.000000909 -0.000002309 15 6 0.000000213 -0.000000999 -0.000001390 16 6 0.000000088 -0.000000584 -0.000000144 17 6 -0.000000301 0.000001653 0.000000502 18 6 0.000000204 -0.000001041 -0.000001404 19 6 0.000000112 -0.000000355 -0.000000030 20 6 -0.000000355 0.000001984 0.000000499 21 6 0.000000271 -0.000001498 0.000003308 22 6 0.000000454 -0.000002403 -0.000001681 23 6 -0.000000210 0.000000946 0.000000252 24 6 0.000000147 -0.000000406 -0.000001187 25 6 -0.000000107 0.000000409 0.000004257 26 6 0.000000248 -0.000001161 -0.000001452 27 6 -0.000000143 0.000000944 -0.000000794 28 6 0.000000154 -0.000000557 -0.000001301 29 6 -0.000000237 0.000001552 -0.000000635 30 6 -0.000000105 0.000000798 -0.000000857 31 6 -0.000000323 0.000001378 -0.000000646 32 1 0.000000244 -0.000001084 -0.000001658 33 1 0.000000200 -0.000001211 0.000001193 34 1 0.000000373 -0.000002033 0.000000826 35 1 -0.000000254 0.000001684 -0.000002023 36 1 -0.000000170 0.000001305 -0.000002291 37 1 -0.000000011 0.000000582 -0.000003353 38 1 -0.000000280 0.000001280 0.000001538 39 1 -0.000000471 0.000002448 0.000000662 40 1 0.000000208 -0.000001145 -0.000000282 41 1 -0.000000569 0.000002982 0.000000723 42 1 0.000000403 -0.000002419 0.000002988 43 1 0.000000626 -0.000003176 -0.000001851 44 1 -0.000000336 0.000001065 0.000005121 45 1 0.000000452 -0.000002200 -0.000001816 46 1 -0.000000269 0.000001517 -0.000000597 47 1 0.000000242 -0.000001148 -0.000001491 48 1 -0.000000469 0.000002593 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005121 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000029 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 Trust test= 0.00D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.78274548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 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2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 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D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.693878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718998 2.571736 2 9 0 -3.568841 -1.114848 1.743993 3 9 0 -7.012128 -1.112362 -1.424052 4 8 0 -0.871097 0.270582 -1.266959 5 7 0 -2.118220 2.042417 0.710855 6 7 0 1.546809 -1.022804 0.238440 7 7 0 -1.809836 2.736444 -0.406774 8 7 0 -3.471510 3.764294 0.718423 9 7 0 8.643682 0.965938 -1.664635 10 6 0 -1.558201 -0.216482 -0.142150 11 6 0 -0.888710 -1.568590 0.262970 12 6 0 -1.428066 0.804226 1.013323 13 6 0 -3.036807 -0.461686 -0.473974 14 6 0 -0.805911 -2.525848 -0.929185 15 6 0 0.475532 -1.388889 0.874222 16 6 0 -3.968700 -0.894928 0.470500 17 6 0 -3.518013 -0.261975 -1.770233 18 6 0 2.648900 -0.973450 1.062966 19 6 0 -5.305011 -1.120552 0.183608 20 6 0 -4.850705 -0.475135 -2.109705 21 6 0 -3.110303 2.667048 1.364968 22 6 0 2.401546 -1.319481 2.369132 23 6 0 -5.723656 -0.901292 -1.120628 24 6 0 3.943661 -0.566211 0.497778 25 6 0 -2.651618 3.756994 -0.358270 26 6 0 5.123769 -0.594213 1.256814 27 6 0 4.009794 -0.135870 -0.835934 28 6 0 6.332508 -0.201141 0.706601 29 6 0 5.213756 0.258915 -1.397546 30 6 0 6.385020 0.229498 -0.627695 31 6 0 7.629989 0.635355 -1.199649 32 1 0 -1.532189 -2.011901 1.029115 33 1 0 -0.368537 1.026900 1.163393 34 1 0 -1.846950 0.412245 1.940015 35 1 0 -0.149333 -2.116118 -1.698024 36 1 0 -1.796421 -2.689616 -1.361295 37 1 0 -0.407182 -3.491277 -0.606812 38 1 0 -1.060911 1.227183 -1.329431 39 1 0 -2.812362 0.062933 -2.526418 40 1 0 -5.990993 -1.455079 0.952574 41 1 0 -5.211093 -0.316755 -3.119850 42 1 0 -3.525249 2.297406 2.292378 43 1 0 3.084629 -1.357279 3.205620 44 1 0 -2.664846 4.518208 -1.126291 45 1 0 5.105349 -0.931764 2.287792 46 1 0 3.098863 -0.115027 -1.423456 47 1 0 7.238917 -0.227692 1.301954 48 1 0 5.253787 0.591493 -2.429425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617038 4.273532 6.296783 0.000000 5 N 5.082234 3.624914 6.201677 2.933678 0.000000 6 N 2.562475 5.333389 8.719364 3.128154 4.801166 7 N 5.938643 4.748932 6.550726 2.775180 1.351247 8 N 7.163072 4.986712 6.395932 4.786430 2.190048 9 N 9.353603 12.848896 15.794986 9.548439 11.073404 10 C 3.865685 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678678 2.966419 6.387163 2.407213 1.449454 13 C 5.018526 2.372564 4.138744 2.419781 2.918588 14 C 3.914536 4.095190 6.384353 2.817510 5.028015 15 C 1.750722 4.145908 7.837320 3.025212 4.304428 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259281 3.616596 3.612733 2.746464 3.664075 18 C 2.538467 6.256525 9.976975 4.400744 5.651979 19 C 6.534989 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135649 4.664773 21 C 5.965226 3.828402 6.106293 4.205251 1.342482 22 C 1.712682 6.006513 10.151276 5.143895 5.872012 23 C 7.496051 3.590946 1.340439 4.994200 5.001893 24 C 3.979873 7.634903 11.136473 5.195807 6.602783 25 C 7.080403 5.384762 6.622731 4.018835 2.089813 26 C 4.705028 8.721804 12.439273 6.561686 7.726337 27 C 4.975405 8.065367 11.080713 4.916715 6.685062 28 C 6.079799 9.997388 13.544347 7.483942 8.743476 29 C 6.293330 9.428176 12.302575 6.086266 7.834801 30 C 6.767832 10.320442 13.487711 7.284338 8.796788 31 C 8.192768 11.710766 14.747762 8.509175 10.032817 32 H 2.768923 2.337457 6.070991 3.304350 4.108798 33 H 3.281938 3.894371 7.443696 2.594455 2.073030 34 H 3.417241 2.309837 6.349838 3.355151 2.059583 35 H 4.381167 4.954095 6.941221 2.530434 5.193518 36 H 4.784074 3.906940 5.449337 3.102885 5.175857 37 H 3.818337 4.601064 7.067704 3.847413 5.940174 38 H 5.212772 4.606599 6.395264 0.977250 2.438294 39 H 6.468853 4.493978 4.498285 2.323330 3.857476 40 H 6.936273 2.570783 2.609314 5.841024 5.223914 41 H 8.359245 5.195278 2.598547 4.755390 5.459475 42 H 5.871484 3.456314 6.131614 4.880719 2.132127 43 H 2.447494 6.816435 11.110281 6.188834 6.697120 44 H 8.014297 6.386475 7.119750 4.612987 3.131046 45 H 4.436513 8.693147 12.674528 7.056897 7.969469 46 H 4.904953 7.449205 10.160060 3.991712 6.035545 47 H 6.779533 10.853113 14.536369 8.521732 9.646699 48 H 7.116722 9.907965 12.424434 6.242477 8.143280 6 7 8 9 10 6 N 0.000000 7 N 5.080877 0.000000 8 N 6.951994 2.254707 0.000000 9 N 7.611990 10.676747 12.660475 0.000000 10 C 3.230494 2.975419 4.499769 10.382412 0.000000 11 C 2.496044 4.453127 5.942890 10.050173 1.562221 12 C 3.576082 2.428145 3.608966 10.422942 1.547223 13 C 4.672465 3.426078 4.412446 11.827494 1.535093 14 C 3.026183 5.382611 7.027512 10.100904 2.553142 15 C 1.298411 4.886945 6.492974 8.871847 2.558050 16 C 5.521870 4.314762 4.692229 12.926477 2.578010 17 C 5.501460 3.710446 4.733542 12.223982 2.548252 18 C 1.377274 5.983626 7.747538 6.865743 4.441284 19 C 6.852737 5.238436 5.244947 14.224467 3.868080 20 C 6.836806 4.739315 5.279512 13.578411 3.844315 21 C 6.047542 2.198886 1.323798 12.256770 3.604882 22 C 2.314830 6.472397 7.941184 7.775517 4.816922 23 C 7.397399 5.390798 5.497451 14.498376 4.333290 24 C 2.453698 6.695406 8.589920 5.395711 5.549982 25 C 6.389783 1.323810 1.353345 11.708133 4.126837 26 C 3.743717 7.869922 9.652215 4.833086 6.837287 27 C 2.829704 6.504034 8.578882 4.834629 5.611631 28 C 4.878239 8.727358 10.575613 3.510891 7.936240 29 C 4.214944 7.513363 9.602023 3.512208 6.903725 30 C 5.072153 8.572587 10.557367 2.592130 7.970534 31 C 6.467045 9.703274 11.692414 1.163215 9.287990 32 H 3.329221 4.968465 6.100978 10.939477 2.143844 33 H 2.953875 2.732271 4.161702 9.445716 2.160033 34 H 4.058611 3.303134 3.920168 11.106459 2.194102 35 H 2.796806 5.288852 7.173237 9.317579 2.830948 36 H 4.063817 5.509394 6.984562 11.065751 2.767572 37 H 3.259738 6.386858 7.986843 10.144155 3.502147 38 H 3.784292 1.920951 4.054827 9.713894 1.934193 39 H 5.275001 3.556066 4.966240 11.523846 2.708454 40 H 7.583885 6.074436 5.800386 15.062696 4.730982 41 H 7.579305 5.315201 5.866298 13.989916 4.713849 42 H 6.400643 3.228129 2.152204 12.865210 4.014454 43 H 3.358708 7.332376 8.683295 7.747244 5.836510 44 H 7.092485 2.103195 2.149898 11.865548 4.960896 45 H 4.107473 8.278660 9.903454 5.634070 7.128755 46 H 2.448434 5.767135 7.925060 5.654350 4.831178 47 H 5.844942 9.673974 11.445073 3.492673 8.914866 48 H 4.844083 7.654194 9.803388 3.495211 7.231018 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073253 0.000000 15 C 1.505682 2.907367 3.874773 2.487378 0.000000 16 C 3.159625 3.104288 1.395763 3.823905 4.489787 17 C 3.571329 3.640446 1.397044 3.631526 4.920517 18 C 3.675442 4.447949 5.911968 4.279524 2.220753 19 C 4.439679 4.407255 2.451788 4.843043 5.827832 20 C 4.745802 4.806717 2.442544 4.686087 6.173133 21 C 4.908208 2.534499 3.629888 6.126951 5.435961 22 C 3.914557 4.584133 6.196350 4.756259 2.439078 23 C 5.073099 5.090642 2.798316 5.182668 6.530476 24 C 4.940821 5.567705 7.048558 5.332433 3.584192 25 C 5.644078 3.478101 4.237808 6.573179 6.146398 26 C 6.171469 6.703839 8.343153 6.608397 4.731172 27 C 5.220692 5.820125 7.063411 5.376961 4.121371 28 C 7.362928 7.831434 9.446995 7.683559 5.978546 29 C 6.583098 7.086851 8.333310 6.649110 5.506991 30 C 7.545433 8.004222 9.448397 7.706641 6.308485 31 C 8.919914 9.325992 10.747588 9.012811 7.719117 32 H 1.094335 2.818095 2.631791 2.150944 2.107862 33 H 2.796052 1.093026 3.466486 4.146347 2.575288 34 H 2.766660 1.089895 2.829639 4.236562 3.126326 35 H 2.166094 4.185089 3.545837 1.090911 2.745135 36 H 2.172297 4.240451 2.699920 1.093000 3.442557 37 H 2.164513 4.703018 4.013851 1.093143 2.718949 38 H 3.222070 2.408773 2.736467 3.782917 3.749743 39 H 3.760716 3.872409 2.130288 3.644007 4.947968 40 H 5.149926 5.091999 3.427693 5.618954 6.467339 41 H 5.629703 5.714106 3.427708 5.393027 7.031344 42 H 5.100565 2.874673 3.937495 6.406017 5.621938 43 H 4.948865 5.462846 7.198158 5.796418 3.499114 44 H 6.491056 4.461080 5.036190 7.287881 6.982680 45 H 6.358789 6.879204 8.610635 6.916144 4.862340 46 H 4.567014 5.222643 6.218371 4.615585 3.712670 47 H 8.302759 8.732969 10.430685 8.659027 6.875660 48 H 7.045936 7.519636 8.582944 6.977713 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644533 6.823785 0.000000 19 C 1.385258 2.783524 8.003725 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771551 4.309860 6.820033 4.534123 4.997567 22 C 6.660712 7.300263 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652918 1.387217 1.386336 24 C 7.919234 7.804679 1.470268 9.270595 9.173229 25 C 4.905297 4.346998 7.245171 5.578940 5.080790 26 C 9.131359 9.162630 2.511249 10.497059 10.527951 27 C 8.120303 7.586614 2.481812 9.422030 8.958016 28 C 10.327244 10.157322 3.780532 11.685490 11.535637 29 C 9.441316 8.755228 3.761825 10.726016 10.116293 30 C 10.472339 9.980832 4.273641 11.795663 11.354928 31 C 11.817815 11.198604 5.702537 13.126722 12.563006 32 H 2.737931 3.852543 4.308252 3.967817 4.819376 33 H 4.139408 4.492946 3.621659 5.471773 5.749705 34 H 2.893095 4.124678 4.785607 4.170445 5.119592 35 H 4.558659 3.845916 4.093759 5.577876 4.996520 36 H 3.360829 3.004089 5.346321 4.142329 3.846127 37 H 4.537184 4.632408 4.297354 5.498530 5.576800 38 H 4.024716 2.906759 4.932448 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867579 2.148956 40 H 2.153099 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702281 4.801593 7.094369 4.392823 5.368627 43 H 7.579188 8.339885 2.219944 8.920462 9.591683 44 H 5.792393 4.898235 7.949028 6.362540 5.538823 45 H 9.254311 9.553982 2.745192 10.622562 10.893553 46 H 7.358380 6.627586 2.668642 8.615035 7.987255 47 H 11.258206 11.187093 4.656342 12.625292 12.564219 48 H 9.781272 8.837840 4.629392 11.011232 10.165661 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073545 8.852809 0.000000 24 C 7.807970 2.539193 9.807576 0.000000 25 C 2.089958 7.664450 5.631895 7.932252 0.000000 26 C 8.857057 3.028821 11.109148 1.403415 9.055282 27 C 7.962167 3.776221 9.767650 1.402980 7.730263 28 C 9.890735 4.412160 12.213930 2.425587 9.874984 29 C 9.095084 4.958600 11.002261 2.426154 8.670684 30 C 10.003675 5.219997 12.171348 2.803582 9.704465 31 C 11.227596 6.625269 13.442001 4.232497 10.777940 32 H 4.949324 4.213000 4.839757 5.688346 6.038055 33 H 3.201249 3.825268 6.132861 4.645008 3.870572 34 H 2.647806 4.607899 5.110946 6.047198 4.137264 35 H 6.405306 4.866556 5.734307 4.896566 6.523022 36 H 6.152451 5.780682 4.321944 6.396370 6.579985 37 H 7.008548 4.632698 5.936070 5.357795 7.591883 38 H 3.678723 5.670403 5.129834 5.621450 3.142204 39 H 4.691808 7.284388 3.373665 7.428689 4.286349 40 H 5.045828 8.512329 2.162479 9.984703 6.327357 41 H 5.781868 9.438573 2.145062 9.846775 5.547312 42 H 1.081159 6.943678 5.168489 8.197897 3.149534 43 H 7.613172 1.080622 9.823962 2.948921 8.471223 44 H 3.135538 8.483214 6.223129 8.494779 1.081424 45 H 9.016651 2.732671 11.352780 2.165017 9.442279 46 H 7.353162 4.039887 8.862661 2.146716 7.013928 47 H 10.746620 5.072576 13.204202 3.408813 10.791512 48 H 9.416121 5.900275 11.155519 3.409578 8.763874 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140968 8.076901 7.520177 8.393515 33 H 5.727317 4.951680 6.827939 6.189524 7.032381 34 H 7.076061 6.504443 8.294642 7.811299 8.625072 35 H 6.233206 4.686461 7.173815 5.873141 7.024620 36 H 7.689879 6.364728 8.749182 7.605112 8.717533 37 H 6.515942 5.551660 7.614031 6.803245 7.744586 38 H 6.946683 5.273851 7.800525 6.349302 7.545178 39 H 8.816283 7.031292 9.703133 8.107486 9.392802 40 H 11.152201 10.244746 12.389574 11.576150 12.589709 41 H 11.226823 9.501251 12.161819 10.581834 11.873461 42 H 9.178200 8.513756 10.292367 9.702639 10.536437 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616577 8.142209 10.323959 8.960330 10.027049 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349473 3.256751 0.000000 34 H 9.985972 2.608696 1.779507 0.000000 35 H 8.266609 3.059483 4.256092 4.744454 0.000000 36 H 9.996938 2.498634 4.714381 4.530203 1.776284 37 H 9.054096 2.475975 4.852735 4.878190 1.774342 38 H 8.711995 4.034415 2.594931 3.459950 3.484896 39 H 10.541853 4.311101 4.529483 4.582909 3.539241 40 H 13.947514 4.494090 6.149527 4.651347 6.448848 41 H 13.018720 5.798428 6.603176 6.119733 5.557042 42 H 11.806609 4.913070 3.585195 2.548467 6.841002 43 H 6.636060 5.145941 4.666835 5.390124 5.922843 44 H 11.002979 6.969291 4.764968 5.189424 7.118214 45 H 4.581693 6.841629 5.921492 7.089554 6.700828 46 H 4.598290 5.573139 4.474220 6.004333 3.824987 47 H 2.675034 8.954895 7.711456 9.130696 8.194647 48 H 2.675931 8.049138 6.686437 8.339340 6.087677 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985386 4.818028 0.000000 39 H 3.156925 4.701296 2.419883 0.000000 40 H 4.946969 6.144651 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419389 7.185854 4.509527 5.359278 4.685735 43 H 6.815899 5.592971 6.665705 8.345523 9.351615 44 H 7.263753 8.337790 3.666704 4.672428 7.145984 45 H 8.002519 6.731852 7.467805 9.319666 11.188632 46 H 5.531381 4.935415 4.371966 6.015876 9.490350 47 H 9.736082 8.529783 8.827683 10.759604 13.291315 48 H 7.849332 7.213702 6.441234 8.084030 11.919373 41 42 43 44 45 41 H 0.000000 42 H 6.242445 0.000000 43 H 10.483953 7.607971 0.000000 44 H 5.816745 4.166479 9.292107 0.000000 45 H 11.664039 9.214922 2.259820 10.086332 0.000000 46 H 8.483738 7.969072 4.792884 7.401048 4.297256 47 H 13.212230 11.100646 4.707231 11.247420 2.453509 48 H 10.526885 10.113211 6.344816 8.934315 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740136 0.0625203 0.0595475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3895562956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2310 1076. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2541 2085. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000002994 -0.000002020 2 9 0.000000396 -0.000001835 -0.000000384 3 9 -0.000000343 0.000001225 0.000000227 4 8 -0.000000046 0.000001327 0.000000390 5 7 -0.000000029 -0.000000464 0.000002276 6 7 -0.000000053 -0.000000796 -0.000001039 7 7 0.000000309 0.000000523 0.000003008 8 7 0.000000284 -0.000000797 0.000004590 9 7 -0.000000485 0.000001852 -0.000000488 10 6 -0.000000037 -0.000000016 0.000000349 11 6 0.000000153 -0.000000268 -0.000001323 12 6 0.000000222 -0.000001168 0.000000976 13 6 -0.000000155 0.000000407 0.000000085 14 6 -0.000000153 0.000000862 -0.000002357 15 6 0.000000178 -0.000000255 -0.000001408 16 6 0.000000264 -0.000000689 0.000000081 17 6 -0.000000351 0.000001733 0.000000427 18 6 0.000000299 -0.000000928 -0.000001343 19 6 -0.000000201 -0.000000336 -0.000000259 20 6 -0.000000491 0.000001915 0.000000529 21 6 -0.000000106 -0.000001424 0.000003382 22 6 0.000000536 -0.000002069 -0.000001572 23 6 0.000000070 0.000000965 0.000000312 24 6 0.000000060 -0.000000464 -0.000001268 25 6 -0.000000379 -0.000000377 0.000004625 26 6 0.000000338 -0.000001075 -0.000001532 27 6 -0.000000191 0.000000916 -0.000000826 28 6 -0.000000018 -0.000000560 -0.000001331 29 6 -0.000000208 0.000001487 -0.000000418 30 6 -0.000000091 0.000000812 -0.000000918 31 6 -0.000000061 0.000001437 -0.000000740 32 1 0.000000270 -0.000001217 -0.000001616 33 1 0.000000141 -0.000001178 0.000001188 34 1 0.000000247 -0.000001982 0.000000895 35 1 -0.000000277 0.000001694 -0.000001963 36 1 -0.000000188 0.000001300 -0.000002294 37 1 -0.000000022 0.000000559 -0.000003386 38 1 -0.000000272 0.000001435 0.000001416 39 1 -0.000000449 0.000002453 0.000000715 40 1 0.000000289 -0.000001161 -0.000000218 41 1 -0.000000567 0.000002985 0.000000754 42 1 0.000000232 -0.000002399 0.000003239 43 1 0.000000685 -0.000003142 -0.000001859 44 1 -0.000000328 0.000000982 0.000005200 45 1 0.000000450 -0.000002199 -0.000001725 46 1 -0.000000242 0.000001485 -0.000000610 47 1 0.000000274 -0.000001126 -0.000001449 48 1 -0.000000480 0.000002565 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005200 RMS 0.000001405 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 0.000000095 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= 8.87D-11 DEPred=-1.69D-11 R=-5.24D+00 Trust test=-5.24D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.24729684D-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: 0.37367 0.62633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 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D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.403884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571738 2 9 0 -3.568843 -1.114869 1.743982 3 9 0 -7.012118 -1.112372 -1.424077 4 8 0 -0.871095 0.270610 -1.266944 5 7 0 -2.118244 2.042417 0.710880 6 7 0 1.546817 -1.022799 0.238437 7 7 0 -1.809858 2.736458 -0.406740 8 7 0 -3.471556 3.764277 0.718452 9 7 0 8.643704 0.965872 -1.664659 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568576 0.262967 12 6 0 -1.428081 0.804229 1.013339 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805901 -2.525826 -0.929194 15 6 0 0.475537 -1.388872 0.874221 16 6 0 -3.968699 -0.894938 0.470489 17 6 0 -3.518008 -0.261958 -1.770235 18 6 0 2.648906 -0.973436 1.062965 19 6 0 -5.305007 -1.120568 0.183589 20 6 0 -4.850697 -0.475124 -2.109715 21 6 0 -3.110342 2.667029 1.364990 22 6 0 2.401548 -1.319450 2.369135 23 6 0 -5.723649 -0.901297 -1.120645 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756996 -0.358234 26 6 0 5.123769 -0.594168 1.256825 27 6 0 4.009815 -0.135930 -0.835957 28 6 0 6.332512 -0.201114 0.706607 29 6 0 5.213780 0.258838 -1.397573 30 6 0 6.385036 0.229464 -0.627709 31 6 0 7.630009 0.635303 -1.199668 32 1 0 -1.532180 -2.011897 1.029109 33 1 0 -0.368555 1.026912 1.163417 34 1 0 -1.846967 0.412237 1.940026 35 1 0 -0.149325 -2.116087 -1.698031 36 1 0 -1.796410 -2.689596 -1.361304 37 1 0 -0.407166 -3.491255 -0.606829 38 1 0 -1.060916 1.227210 -1.329409 39 1 0 -2.812355 0.062964 -2.526413 40 1 0 -5.990989 -1.455108 0.952550 41 1 0 -5.211083 -0.316734 -3.119859 42 1 0 -3.525292 2.297374 2.292393 43 1 0 3.084629 -1.357242 3.205625 44 1 0 -2.664886 4.518217 -1.126248 45 1 0 5.105341 -0.931669 2.287819 46 1 0 3.098890 -0.115120 -1.423490 47 1 0 7.238914 -0.227630 1.301971 48 1 0 5.253819 0.591369 -2.429467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082216 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801191 7 N 5.938623 4.748931 6.550723 2.775182 1.351247 8 N 7.163054 4.986706 6.395914 4.786429 2.190048 9 N 9.353604 12.848914 15.794991 9.548453 11.073467 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256532 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828395 6.106277 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872008 23 C 7.496051 3.590946 1.340439 4.994201 5.001887 24 C 3.979873 7.634914 11.136476 5.195812 6.602815 25 C 7.080384 5.384757 6.622719 4.018835 2.089812 26 C 4.705028 8.721809 12.439274 6.561680 7.726345 27 C 4.975406 8.065386 11.080719 4.916737 6.685134 28 C 6.079799 9.997396 13.544348 7.483942 8.743497 29 C 6.293331 9.428197 12.302582 6.086288 7.834878 30 C 6.767833 10.320458 13.487716 7.284350 8.796841 31 C 8.192769 11.710783 14.747766 8.509188 10.032876 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281918 3.894370 7.443695 2.594454 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059582 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818354 4.601057 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438296 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456306 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697113 44 H 8.014277 6.386471 7.119738 4.612987 3.131045 45 H 4.436513 8.693146 12.674527 7.056883 7.969449 46 H 4.904955 7.449231 10.160069 3.991751 6.035643 47 H 6.779533 10.853118 14.536369 8.521726 9.646705 48 H 7.116723 9.907991 12.424443 6.242509 8.143380 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676811 12.660561 0.000000 10 C 3.230504 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422987 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314761 4.692219 12.926491 2.578010 17 C 5.501463 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441288 19 C 6.852741 5.238435 5.244933 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047569 2.198887 1.323797 12.256847 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397401 5.390796 5.497434 14.498382 4.333290 24 C 2.453698 6.695435 8.589959 5.395712 5.549991 25 C 6.389807 1.323809 1.353345 11.708213 4.126834 26 C 3.743718 7.869924 9.652228 4.833087 6.837288 27 C 2.829703 6.504109 8.578969 4.834629 5.611655 28 C 4.878240 8.727374 10.575642 3.510892 7.936245 29 C 4.214943 7.513444 9.602121 3.512208 6.903750 30 C 5.072153 8.572639 10.557436 2.592130 7.970550 31 C 6.467045 9.703333 11.692493 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732269 4.161703 9.445769 2.160033 34 H 4.058633 3.303134 3.920167 11.106504 2.194103 35 H 2.796799 5.288856 7.173234 9.317560 2.830948 36 H 4.063810 5.509395 6.984552 11.065733 2.767571 37 H 3.259723 6.386860 7.986838 10.144122 3.502147 38 H 3.784304 1.920954 4.054828 9.713924 1.934193 39 H 5.275004 3.556063 4.966227 11.523851 2.708455 40 H 7.583889 6.074434 5.800373 15.062708 4.730981 41 H 7.579307 5.315198 5.866279 13.989917 4.713850 42 H 6.400670 3.228130 2.152204 12.865287 4.014451 43 H 3.358708 7.332364 8.683291 7.747247 5.836505 44 H 7.092508 2.103195 2.149898 11.865632 4.960894 45 H 4.107476 8.278634 9.903433 5.634070 7.128747 46 H 2.448431 5.767242 7.925174 5.654349 4.831214 47 H 5.844943 9.673975 11.445085 3.492674 8.914866 48 H 4.844081 7.654304 9.803515 3.495211 7.231050 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567731 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703846 8.343153 6.608401 4.731173 27 C 5.220689 5.820181 7.063427 5.376934 4.121370 28 C 7.362929 7.831450 9.446999 7.683558 5.978547 29 C 6.583096 7.086909 8.333327 6.649082 5.506991 30 C 7.545432 8.004261 9.448408 7.706626 6.308485 31 C 8.919913 9.326035 10.747601 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126332 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937486 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879189 8.610630 6.916161 4.862343 46 H 4.567010 5.222720 6.218395 4.615541 3.712668 47 H 8.302761 8.732975 10.430685 8.659033 6.875661 48 H 7.045932 7.519709 8.582967 6.977674 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309848 6.820054 4.534110 4.997553 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905291 4.346988 7.245187 5.578931 5.080778 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120319 7.586625 2.481812 9.422043 8.958023 28 C 10.327250 10.157322 3.780532 11.685495 11.535636 29 C 9.441333 8.755240 3.761825 10.726030 10.116301 30 C 10.472351 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126732 12.563011 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124677 4.785624 4.170444 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142318 3.846124 37 H 4.537178 4.632408 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702269 4.801581 7.094393 4.392808 5.368611 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792387 4.898225 7.949044 6.362531 5.538811 45 H 9.254309 9.553976 2.745193 10.622561 10.893550 46 H 7.358402 6.627603 2.668642 8.615051 7.987267 47 H 11.258208 11.187091 4.656342 12.625294 12.564217 48 H 9.781293 8.837856 4.629392 11.011249 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808008 2.539193 9.807580 0.000000 25 C 2.089958 7.664444 5.631883 7.932287 0.000000 26 C 8.857070 3.028821 11.109148 1.403415 9.055289 27 C 7.962247 3.776222 9.767659 1.402980 7.730347 28 C 9.890763 4.412160 12.213932 2.425587 9.875008 29 C 9.095171 4.958602 11.002270 2.426154 8.670778 30 C 10.003738 5.219999 12.171354 2.803583 9.704529 31 C 11.227667 6.625271 13.442007 4.232498 10.778014 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645041 3.870572 34 H 2.647805 4.607901 5.110944 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357780 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045815 8.512332 2.162479 9.984709 6.327348 41 H 5.781853 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197937 3.149533 43 H 7.613169 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223118 8.494814 1.081424 45 H 9.016634 2.732670 11.352778 2.165018 9.442254 46 H 7.353267 4.039889 8.862673 2.146716 7.014044 47 H 10.746633 5.072575 13.204201 3.408813 10.791519 48 H 9.416234 5.900276 11.155531 3.409577 8.764001 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727325 4.951749 6.827959 6.189594 7.032429 34 H 7.076071 6.504495 8.294661 7.811354 8.625111 35 H 6.233212 4.686432 7.173814 5.873112 7.024605 36 H 7.689883 6.364704 8.749181 7.605087 8.717519 37 H 6.515947 5.551615 7.614027 6.803198 7.744559 38 H 6.946680 5.273894 7.800529 6.349346 7.545203 39 H 8.816280 7.031302 9.703131 8.107496 9.392806 40 H 11.152204 10.244758 12.389579 11.576163 12.589718 41 H 11.226820 9.501255 12.161817 10.581839 11.873463 42 H 9.178218 8.513834 10.292398 9.702724 10.536501 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616583 8.142296 10.323982 8.960430 10.027115 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349524 3.256750 0.000000 34 H 9.986015 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054066 2.475975 4.852740 4.878190 1.774342 38 H 8.712024 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806680 4.913064 3.585198 2.548466 6.840999 43 H 6.636062 5.145942 4.666827 5.390123 5.922849 44 H 11.003057 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841632 5.921474 7.089543 6.700847 46 H 4.598290 5.573134 4.474316 6.004402 3.824937 47 H 2.675034 8.954896 7.711463 9.130705 8.194654 48 H 2.675932 8.049133 6.686524 8.339408 6.087634 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509529 5.359268 4.685719 43 H 6.815904 5.592982 6.665693 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145976 45 H 8.002536 6.731879 7.467786 9.319659 11.188632 46 H 5.531343 4.935347 4.372034 6.015893 9.490366 47 H 9.736087 8.529789 8.827678 10.759600 13.291318 48 H 7.849295 7.213638 6.441297 8.084045 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214910 2.259814 10.086304 0.000000 46 H 8.483747 7.969172 4.792888 7.401167 4.297256 47 H 13.212227 11.100663 4.707229 11.247425 2.453508 48 H 10.526893 10.113318 6.344819 8.934450 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889608342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000542 -0.000002596 -0.000001772 2 9 0.000000353 -0.000001878 -0.000000400 3 9 -0.000000233 0.000001221 0.000000262 4 8 -0.000000257 0.000001267 0.000000544 5 7 0.000000182 -0.000000844 0.000002467 6 7 0.000000094 -0.000000192 -0.000001210 7 7 -0.000000236 0.000000316 0.000003292 8 7 0.000000031 -0.000000722 0.000004413 9 7 -0.000000300 0.000001925 -0.000000544 10 6 -0.000000004 0.000000090 0.000000127 11 6 0.000000086 -0.000000294 -0.000001304 12 6 0.000000136 -0.000001046 0.000001156 13 6 -0.000000067 0.000000360 0.000000229 14 6 -0.000000107 0.000000883 -0.000002292 15 6 0.000000176 -0.000000913 -0.000001426 16 6 0.000000124 -0.000000612 -0.000000067 17 6 -0.000000335 0.000001666 0.000000455 18 6 0.000000257 -0.000001029 -0.000001338 19 6 0.000000076 -0.000000350 -0.000000055 20 6 -0.000000374 0.000001975 0.000000501 21 6 0.000000234 -0.000001545 0.000003361 22 6 0.000000477 -0.000002340 -0.000001748 23 6 -0.000000182 0.000000954 0.000000227 24 6 0.000000077 -0.000000422 -0.000001227 25 6 -0.000000193 0.000000285 0.000004389 26 6 0.000000231 -0.000001159 -0.000001473 27 6 -0.000000140 0.000000937 -0.000000756 28 6 0.000000149 -0.000000576 -0.000001268 29 6 -0.000000312 0.000001543 -0.000000626 30 6 -0.000000133 0.000000780 -0.000000841 31 6 -0.000000235 0.000001395 -0.000000689 32 1 0.000000247 -0.000001100 -0.000001669 33 1 0.000000182 -0.000001210 0.000001193 34 1 0.000000349 -0.000002041 0.000000866 35 1 -0.000000242 0.000001696 -0.000002036 36 1 -0.000000181 0.000001300 -0.000002300 37 1 -0.000000010 0.000000576 -0.000003363 38 1 -0.000000273 0.000001252 0.000001524 39 1 -0.000000467 0.000002449 0.000000673 40 1 0.000000215 -0.000001148 -0.000000269 41 1 -0.000000562 0.000002981 0.000000743 42 1 0.000000341 -0.000002453 0.000003112 43 1 0.000000622 -0.000003172 -0.000001858 44 1 -0.000000333 0.000001030 0.000005161 45 1 0.000000455 -0.000002193 -0.000001795 46 1 -0.000000252 0.000001507 -0.000000597 47 1 0.000000249 -0.000001136 -0.000001484 48 1 -0.000000459 0.000002585 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005161 RMS 0.000001399 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 0.000000020 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= -6.50D-11 DEPred=-3.40D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.32518539D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75242 0.24758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 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1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 -0.00000 -0.00000 0.00000 -0.00000 2.10876 A38 2.19251 0.00000 -0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 0.00000 0.00000 -0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 -0.00000 -0.00000 0.00000 0.00000 2.09332 A45 1.99998 0.00000 0.00000 -0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 0.00000 2.07655 A47 2.20665 0.00000 -0.00000 0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 -0.00000 0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 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0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D26 0.00726 0.00000 -0.00000 0.00000 -0.00000 0.00726 D27 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 -0.00000 0.00000 -0.00812 D29 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 0.00000 0.00000 -0.00000 0.00000 -0.91718 D31 1.25162 -0.00000 0.00000 -0.00000 0.00000 1.25163 D32 -2.98316 0.00000 0.00000 -0.00000 0.00000 -2.98316 D33 -2.98740 0.00000 0.00000 -0.00000 0.00000 -2.98740 D34 -0.81859 0.00000 0.00000 -0.00000 0.00000 -0.81859 D35 1.22980 0.00000 0.00000 -0.00000 0.00000 1.22980 D36 1.17901 0.00000 0.00000 -0.00000 0.00000 1.17901 D37 -2.93536 -0.00000 0.00000 -0.00000 0.00000 -2.93536 D38 -0.88697 0.00000 0.00000 -0.00000 0.00000 -0.88697 D39 1.15990 -0.00000 -0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 -0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 -0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 -0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D86 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D87 3.13908 -0.00000 -0.00000 0.00000 -0.00000 3.13908 D88 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D89 -3.05426 0.00000 0.00001 0.00000 0.00001 -3.05425 D90 0.08791 0.00000 0.00001 0.00000 0.00001 0.08792 D91 0.09130 0.00000 0.00001 0.00000 0.00001 0.09131 D92 -3.04972 0.00000 0.00001 0.00000 0.00001 -3.04971 D93 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.432592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718972 2.571738 2 9 0 -3.568842 -1.114865 1.743984 3 9 0 -7.012120 -1.112371 -1.424072 4 8 0 -0.871095 0.270604 -1.266947 5 7 0 -2.118240 2.042417 0.710874 6 7 0 1.546816 -1.022801 0.238438 7 7 0 -1.809853 2.736455 -0.406747 8 7 0 -3.471547 3.764281 0.718444 9 7 0 8.643699 0.965886 -1.664654 10 6 0 -1.558201 -0.216472 -0.142145 11 6 0 -0.888705 -1.568579 0.262969 12 6 0 -1.428079 0.804229 1.013336 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805903 -2.525830 -0.929191 15 6 0 0.475536 -1.388875 0.874222 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518009 -0.261961 -1.770235 18 6 0 2.648905 -0.973439 1.062965 19 6 0 -5.305007 -1.120565 0.183593 20 6 0 -4.850698 -0.475126 -2.109713 21 6 0 -3.110335 2.667033 1.364984 22 6 0 2.401548 -1.319456 2.369135 23 6 0 -5.723650 -0.901297 -1.120642 24 6 0 3.943668 -0.566211 0.497774 25 6 0 -2.651647 3.756995 -0.358243 26 6 0 5.123770 -0.594181 1.256822 27 6 0 4.009810 -0.135915 -0.835951 28 6 0 6.332512 -0.201123 0.706604 29 6 0 5.213775 0.258856 -1.397567 30 6 0 6.385033 0.229471 -0.627706 31 6 0 7.630005 0.635314 -1.199665 32 1 0 -1.532182 -2.011898 1.029111 33 1 0 -0.368552 1.026910 1.163413 34 1 0 -1.846964 0.412239 1.940024 35 1 0 -0.149327 -2.116094 -1.698028 36 1 0 -1.796413 -2.689600 -1.361301 37 1 0 -0.407169 -3.491259 -0.606825 38 1 0 -1.060915 1.227205 -1.329414 39 1 0 -2.812357 0.062958 -2.526414 40 1 0 -5.990990 -1.455103 0.952555 41 1 0 -5.211085 -0.316739 -3.119857 42 1 0 -3.525285 2.297381 2.292388 43 1 0 3.084629 -1.357248 3.205624 44 1 0 -2.664877 4.518215 -1.126259 45 1 0 5.105344 -0.931694 2.287811 46 1 0 3.098884 -0.115096 -1.423482 47 1 0 7.238916 -0.227648 1.301966 48 1 0 5.253812 0.591399 -2.429457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617028 4.273531 6.296785 0.000000 5 N 5.082221 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128158 4.801186 7 N 5.938628 4.748932 6.550724 2.775181 1.351247 8 N 7.163059 4.986708 6.395917 4.786429 2.190048 9 N 9.353604 12.848910 15.794990 9.548450 11.073454 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678666 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095183 6.384349 2.817512 5.028015 15 C 1.750721 4.145909 7.837321 3.025209 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256530 9.976977 4.400743 5.651994 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965214 3.828397 6.106280 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143887 5.872010 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634912 11.136475 5.195811 6.602809 25 C 7.080388 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561682 7.726345 27 C 4.975406 8.065382 11.080718 4.916732 6.685118 28 C 6.079799 9.997394 13.544348 7.483942 8.743495 29 C 6.293330 9.428192 12.302580 6.086283 7.834861 30 C 6.767833 10.320455 13.487715 7.284347 8.796830 31 C 8.192769 11.710780 14.747765 8.509185 10.032864 32 H 2.768924 2.337455 6.070995 3.304351 4.108797 33 H 3.281923 3.894370 7.443695 2.594455 2.073030 34 H 3.417232 2.309835 6.349835 3.355151 2.059583 35 H 4.381173 4.954089 6.941214 2.530436 5.193519 36 H 4.784080 3.906929 5.449330 3.102890 5.175855 37 H 3.818350 4.601057 7.067700 3.847415 5.940174 38 H 5.212760 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871476 3.456309 6.131599 4.880719 2.132128 43 H 2.447494 6.816437 11.110283 6.188825 6.697115 44 H 8.014282 6.386472 7.119740 4.612986 3.131045 45 H 4.436513 8.693147 12.674528 7.056887 7.969456 46 H 4.904954 7.449224 10.160066 3.991741 6.035621 47 H 6.779533 10.853118 14.536369 8.521728 9.646707 48 H 7.116723 9.907985 12.424440 6.242501 8.143358 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952015 2.254707 0.000000 9 N 7.611989 10.676797 12.660543 0.000000 10 C 3.230502 2.975420 4.499766 10.382426 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576101 2.428145 3.608965 10.422978 1.547222 13 C 4.672470 3.426077 4.412439 11.827504 1.535093 14 C 3.026176 5.382612 7.027507 10.100889 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521875 4.314762 4.692222 12.926487 2.578010 17 C 5.501463 3.710444 4.733530 12.223988 2.548253 18 C 1.377274 5.983636 7.747556 6.865744 4.441288 19 C 6.852740 5.238435 5.244936 14.224475 3.868080 20 C 6.836808 4.739313 5.279498 13.578415 3.844316 21 C 6.047564 2.198887 1.323798 12.256831 3.604880 22 C 2.314830 6.472390 7.941184 7.775518 4.816919 23 C 7.397401 5.390797 5.497437 14.498380 4.333290 24 C 2.453697 6.695430 8.589952 5.395712 5.549990 25 C 6.389802 1.323809 1.353345 11.708196 4.126835 26 C 3.743717 7.869926 9.652228 4.833087 6.837288 27 C 2.829703 6.504092 8.578950 4.834629 5.611650 28 C 4.878240 8.727373 10.575639 3.510892 7.936244 29 C 4.214943 7.513426 9.602099 3.512208 6.903744 30 C 5.072153 8.572629 10.557423 2.592130 7.970546 31 C 6.467045 9.703321 11.692477 1.163215 9.288004 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953900 2.732270 4.161703 9.445759 2.160033 34 H 4.058630 3.303134 3.920167 11.106495 2.194103 35 H 2.796800 5.288855 7.173234 9.317565 2.830948 36 H 4.063812 5.509395 6.984554 11.065737 2.767571 37 H 3.259726 6.386860 7.986839 10.144129 3.502147 38 H 3.784302 1.920953 4.054827 9.713918 1.934193 39 H 5.275004 3.556063 4.966228 11.523850 2.708455 40 H 7.583888 6.074435 5.800376 15.062705 4.730981 41 H 7.579307 5.315198 5.866282 13.989917 4.713850 42 H 6.400666 3.228130 2.152204 12.865272 4.014452 43 H 3.358708 7.332366 8.683293 7.747246 5.836506 44 H 7.092504 2.103195 2.149898 11.865614 4.960894 45 H 4.107475 8.278643 9.903442 5.634070 7.128749 46 H 2.448432 5.767217 7.925148 5.654349 4.831205 47 H 5.844943 9.673977 11.445086 3.492674 8.914867 48 H 4.844081 7.654279 9.803486 3.495211 7.231042 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447962 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534499 3.629881 6.126947 5.435964 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567726 7.048563 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703846 8.343154 6.608400 4.731173 27 C 5.220690 5.820169 7.063423 5.376940 4.121370 28 C 7.362929 7.831448 9.446998 7.683558 5.978546 29 C 6.583096 7.086896 8.333323 6.649088 5.506991 30 C 7.545432 8.004254 9.448406 7.706629 6.308485 31 C 8.919913 9.326027 10.747598 9.012798 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618946 6.467339 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621943 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879195 8.610632 6.916156 4.862342 46 H 4.567011 5.222703 6.218389 4.615552 3.712668 47 H 8.302760 8.732976 10.430685 8.659031 6.875661 48 H 7.045933 7.519693 8.582961 6.977683 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771543 4.309850 6.820051 4.534112 4.997555 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173231 25 C 4.905293 4.346989 7.245185 5.578933 5.080780 26 C 9.131361 9.162630 2.511249 10.497061 10.527951 27 C 8.120315 7.586622 2.481812 9.422040 8.958021 28 C 10.327249 10.157322 3.780532 11.685494 11.535637 29 C 9.441329 8.755237 3.761825 10.726026 10.116299 30 C 10.472349 9.980837 4.273642 11.795671 11.354931 31 C 11.817826 11.198610 5.702537 13.126730 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621676 5.471771 5.749704 34 H 2.893093 4.124676 4.785622 4.170443 5.119590 35 H 4.558652 3.845912 4.093757 5.577869 4.996514 36 H 3.360820 3.004089 5.346319 4.142319 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702272 4.801583 7.094390 4.392811 5.368614 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792389 4.898226 7.949041 6.362533 5.538813 45 H 9.254310 9.553978 2.745192 10.622562 10.893551 46 H 7.358397 6.627599 2.668642 8.615047 7.987264 47 H 11.258208 11.187092 4.656342 12.625294 12.564218 48 H 9.781288 8.837852 4.629392 11.011244 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.808001 2.539193 9.807579 0.000000 25 C 2.089958 7.664446 5.631886 7.932280 0.000000 26 C 8.857070 3.028821 11.109148 1.403415 9.055290 27 C 7.962230 3.776222 9.767656 1.402980 7.730328 28 C 9.890760 4.412160 12.213931 2.425587 9.875005 29 C 9.095152 4.958601 11.002268 2.426154 8.670757 30 C 10.003726 5.219998 12.171353 2.803583 9.704516 31 C 11.227653 6.625271 13.442005 4.232497 10.777998 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825265 6.132859 4.645036 3.870572 34 H 2.647805 4.607902 5.110943 6.047220 4.137262 35 H 6.405304 4.866560 5.734299 4.896559 6.523021 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008545 4.632705 5.936066 5.357783 7.591882 38 H 3.678724 5.670396 5.129835 5.621459 3.142204 39 H 4.691799 7.284385 3.373665 7.428691 4.286339 40 H 5.045818 8.512332 2.162479 9.984708 6.327351 41 H 5.781855 9.438572 2.145062 9.846776 5.547300 42 H 1.081159 6.943684 5.168474 8.197930 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471216 44 H 3.135537 8.483209 6.223120 8.494807 1.081424 45 H 9.016642 2.732670 11.352779 2.165018 9.442263 46 H 7.353243 4.039888 8.862670 2.146716 7.014017 47 H 10.746634 5.072575 13.204202 3.408813 10.791520 48 H 9.416208 5.900276 11.155528 3.409577 8.763972 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140965 8.076901 7.520174 8.393514 33 H 5.727326 4.951735 6.827957 6.189580 7.032420 34 H 7.076071 6.504484 8.294659 7.811343 8.625104 35 H 6.233210 4.686438 7.173814 5.873118 7.024608 36 H 7.689882 6.364709 8.749181 7.605093 8.717522 37 H 6.515944 5.551625 7.614026 6.803209 7.744564 38 H 6.946681 5.273884 7.800529 6.349336 7.545197 39 H 8.816281 7.031300 9.703132 8.107494 9.392805 40 H 11.152204 10.244755 12.389578 11.576160 12.589716 41 H 11.226821 9.501254 12.161817 10.581838 11.873462 42 H 9.178217 8.513818 10.292395 9.702706 10.536489 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616584 8.142276 10.323979 8.960407 10.027101 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349514 3.256750 0.000000 34 H 9.986007 2.608695 1.779508 0.000000 35 H 8.266596 3.059483 4.256099 4.744456 0.000000 36 H 9.996926 2.498634 4.714384 4.530200 1.776284 37 H 9.054073 2.475975 4.852740 4.878191 1.774342 38 H 8.712017 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311106 4.529482 4.582908 3.539240 40 H 13.947522 4.494090 6.149525 4.651345 6.448839 41 H 13.018722 5.798433 6.603174 6.119731 5.557038 42 H 11.806667 4.913066 3.585198 2.548467 6.841000 43 H 6.636062 5.145942 4.666830 5.390125 5.922848 44 H 11.003040 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921482 7.089549 6.700842 46 H 4.598290 5.573135 4.474294 6.004387 3.824949 47 H 2.675034 8.954895 7.711464 9.130706 8.194652 48 H 2.675932 8.049134 6.686506 8.339393 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946958 6.144644 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419379 7.185850 4.509529 5.359270 4.685722 43 H 6.815903 5.592980 6.665696 8.345519 9.351618 44 H 7.263750 8.337789 3.666704 4.672419 7.145979 45 H 8.002531 6.731872 7.467791 9.319661 11.188632 46 H 5.531352 4.935363 4.372018 6.015889 9.490362 47 H 9.736085 8.529786 8.827680 10.759601 13.291318 48 H 7.849304 7.213653 6.441282 8.084041 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242431 0.000000 43 H 10.483952 7.607975 0.000000 44 H 5.816733 4.166479 9.292099 0.000000 45 H 11.664037 9.214917 2.259816 10.086314 0.000000 46 H 8.483745 7.969149 4.792887 7.401138 4.297256 47 H 13.212228 11.100663 4.707230 11.247426 2.453508 48 H 10.526891 10.113295 6.344818 8.934419 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890564716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3157 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2402 722. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000002587 -0.000001739 2 9 0.000000338 -0.000001877 -0.000000429 3 9 -0.000000260 0.000001214 0.000000252 4 8 -0.000000256 0.000001263 0.000000535 5 7 0.000000114 -0.000000731 0.000002434 6 7 0.000000153 -0.000000197 -0.000001256 7 7 -0.000000250 0.000000248 0.000003434 8 7 -0.000000037 -0.000000685 0.000004431 9 7 -0.000000235 0.000001925 -0.000000579 10 6 -0.000000028 0.000000116 0.000000142 11 6 0.000000065 -0.000000301 -0.000001337 12 6 0.000000090 -0.000000958 0.000001173 13 6 -0.000000099 0.000000341 0.000000219 14 6 -0.000000108 0.000000882 -0.000002310 15 6 0.000000157 -0.000000917 -0.000001399 16 6 0.000000157 -0.000000604 -0.000000054 17 6 -0.000000320 0.000001668 0.000000484 18 6 0.000000257 -0.000001041 -0.000001274 19 6 0.000000081 -0.000000358 -0.000000059 20 6 -0.000000379 0.000001979 0.000000494 21 6 0.000000364 -0.000001767 0.000003388 22 6 0.000000468 -0.000002329 -0.000001773 23 6 -0.000000149 0.000000956 0.000000246 24 6 0.000000071 -0.000000416 -0.000001217 25 6 -0.000000127 0.000000302 0.000004287 26 6 0.000000269 -0.000001126 -0.000001477 27 6 -0.000000115 0.000000932 -0.000000787 28 6 0.000000142 -0.000000521 -0.000001369 29 6 -0.000000194 0.000001525 -0.000000575 30 6 -0.000000019 0.000000810 -0.000000885 31 6 -0.000000528 0.000001315 -0.000000553 32 1 0.000000250 -0.000001108 -0.000001659 33 1 0.000000186 -0.000001227 0.000001197 34 1 0.000000364 -0.000002040 0.000000841 35 1 -0.000000242 0.000001698 -0.000002031 36 1 -0.000000180 0.000001304 -0.000002293 37 1 -0.000000008 0.000000574 -0.000003358 38 1 -0.000000267 0.000001248 0.000001517 39 1 -0.000000464 0.000002456 0.000000670 40 1 0.000000218 -0.000001154 -0.000000268 41 1 -0.000000566 0.000002985 0.000000738 42 1 0.000000334 -0.000002422 0.000003083 43 1 0.000000604 -0.000003169 -0.000001878 44 1 -0.000000344 0.000001053 0.000005151 45 1 0.000000448 -0.000002173 -0.000001793 46 1 -0.000000256 0.000001490 -0.000000608 47 1 0.000000216 -0.000001127 -0.000001481 48 1 -0.000000473 0.000002552 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005151 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000036 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= 2.18D-11 DEPred=-2.43D-12 R=-8.97D+00 Trust test=-8.97D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.73839204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.516888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718933 2.571739 2 9 0 -3.568844 -1.114893 1.743969 3 9 0 -7.012108 -1.112384 -1.424102 4 8 0 -0.871094 0.270642 -1.266928 5 7 0 -2.118270 2.042417 0.710908 6 7 0 1.546826 -1.022794 0.238433 7 7 0 -1.809882 2.736474 -0.406701 8 7 0 -3.471603 3.764259 0.718487 9 7 0 8.643727 0.965799 -1.664684 10 6 0 -1.558204 -0.216455 -0.142136 11 6 0 -0.888697 -1.568561 0.262962 12 6 0 -1.428097 0.804232 1.013358 13 6 0 -3.036804 -0.461672 -0.473979 14 6 0 -0.805889 -2.525800 -0.929208 15 6 0 0.475542 -1.388854 0.874218 16 6 0 -3.968697 -0.894951 0.470478 17 6 0 -3.518003 -0.261938 -1.770237 18 6 0 2.648913 -0.973422 1.062963 19 6 0 -5.305002 -1.120587 0.183570 20 6 0 -4.850689 -0.475110 -2.109724 21 6 0 -3.110381 2.667009 1.365016 22 6 0 2.401549 -1.319419 2.369137 23 6 0 -5.723641 -0.901303 -1.120663 24 6 0 3.943679 -0.566211 0.497769 25 6 0 -2.651693 3.757000 -0.358193 26 6 0 5.123768 -0.594110 1.256839 27 6 0 4.009839 -0.136005 -0.835984 28 6 0 6.332514 -0.201074 0.706616 29 6 0 5.213808 0.258744 -1.397606 30 6 0 6.385054 0.229427 -0.627724 31 6 0 7.630030 0.635246 -1.199688 32 1 0 -1.532171 -2.011894 1.029101 33 1 0 -0.368574 1.026923 1.163443 34 1 0 -1.846984 0.412227 1.940038 35 1 0 -0.149317 -2.116050 -1.698041 36 1 0 -1.796398 -2.689573 -1.361318 37 1 0 -0.407148 -3.491229 -0.606852 38 1 0 -1.060922 1.227241 -1.329385 39 1 0 -2.812350 0.063000 -2.526408 40 1 0 -5.990984 -1.455143 0.952524 41 1 0 -5.211073 -0.316710 -3.119867 42 1 0 -3.525336 2.297339 2.292411 43 1 0 3.084628 -1.357207 3.205628 44 1 0 -2.664926 4.518229 -1.126198 45 1 0 5.105329 -0.931547 2.287854 46 1 0 3.098923 -0.115238 -1.423533 47 1 0 7.238907 -0.227545 1.301996 48 1 0 5.253859 0.591216 -2.429518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617013 4.273531 6.296786 0.000000 5 N 5.082197 3.624912 6.201668 2.933679 0.000000 6 N 2.562474 5.333404 8.719369 3.128166 4.801216 7 N 5.938602 4.748932 6.550722 2.775183 1.351247 8 N 7.163035 4.986702 6.395898 4.786427 2.190047 9 N 9.353605 12.848934 15.794996 9.548470 11.073533 10 C 3.865665 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678644 2.966417 6.387159 2.407213 1.449454 13 C 5.018517 2.372564 4.138744 2.419783 2.918583 14 C 3.914555 4.095174 6.384342 2.817516 5.028015 15 C 1.750722 4.145911 7.837322 3.025205 4.304434 16 C 5.229345 1.352789 3.591526 3.737958 3.479944 17 C 6.259274 3.616596 3.612733 2.746468 3.664066 18 C 2.538467 6.256539 9.976980 4.400742 5.652014 19 C 6.534988 2.334336 2.344971 4.868162 4.520834 20 C 7.403644 4.111375 2.355404 4.135653 4.664763 21 C 5.965191 3.828391 6.106264 4.205248 1.342482 22 C 1.712683 6.006518 10.151279 5.143875 5.872004 23 C 7.496050 3.590946 1.340439 4.994203 5.001883 24 C 3.979873 7.634925 11.136479 5.195817 6.602848 25 C 7.080363 5.384755 6.622709 4.018834 2.089811 26 C 4.705028 8.721812 12.439274 6.561674 7.726347 27 C 4.975407 8.065409 11.080728 4.916766 6.685217 28 C 6.079800 9.997403 13.544349 7.483940 8.743514 29 C 6.293332 9.428221 12.302590 6.086317 7.834966 30 C 6.767834 10.320475 13.487721 7.284364 8.796897 31 C 8.192770 11.710802 14.747772 8.509204 10.032939 32 H 2.768926 2.337452 6.070999 3.304352 4.108795 33 H 3.281896 3.894369 7.443693 2.594454 2.073030 34 H 3.417213 2.309835 6.349833 3.355152 2.059582 35 H 4.381184 4.954080 6.941202 2.530438 5.193521 36 H 4.784089 3.906915 5.449321 3.102897 5.175852 37 H 3.818372 4.601049 7.067694 3.847417 5.940174 38 H 5.212740 4.606601 6.395267 0.977250 2.438297 39 H 6.468843 4.493978 4.498285 2.323334 3.857468 40 H 6.936273 2.570782 2.609316 5.841026 5.223908 41 H 8.359242 5.195278 2.598546 4.755395 5.459464 42 H 5.871457 3.456300 6.131579 4.880717 2.132128 43 H 2.447494 6.816440 11.110285 6.188812 6.697106 44 H 8.014256 6.386470 7.119729 4.612986 3.131044 45 H 4.436514 8.693141 12.674525 7.056866 7.969417 46 H 4.904956 7.449261 10.160081 3.991799 6.035762 47 H 6.779533 10.853120 14.536368 8.521718 9.646703 48 H 7.116724 9.908021 12.424454 6.242550 8.143497 6 7 8 9 10 6 N 0.000000 7 N 5.080923 0.000000 8 N 6.952047 2.254708 0.000000 9 N 7.611989 10.676880 12.660652 0.000000 10 C 3.230514 2.975420 4.499762 10.382450 0.000000 11 C 2.496044 4.453129 5.942885 10.050171 1.562221 12 C 3.576129 2.428144 3.608964 10.423035 1.547222 13 C 4.672478 3.426077 4.412428 11.827522 1.535093 14 C 3.026166 5.382615 7.027501 10.100864 2.553142 15 C 1.298411 4.886947 6.492980 8.871847 2.558050 16 C 5.521882 4.314761 4.692212 12.926506 2.578009 17 C 5.501468 3.710442 4.733515 12.224000 2.548253 18 C 1.377274 5.983652 7.747580 6.865744 4.441294 19 C 6.852745 5.238435 5.244923 14.224490 3.868079 20 C 6.836812 4.739310 5.279479 13.578423 3.844316 21 C 6.047595 2.198887 1.323798 12.256927 3.604876 22 C 2.314830 6.472380 7.941180 7.775520 4.816914 23 C 7.397405 5.390795 5.497419 14.498390 4.333290 24 C 2.453697 6.695466 8.590000 5.395712 5.550002 25 C 6.389831 1.323809 1.353345 11.708298 4.126832 26 C 3.743720 7.869921 9.652233 4.833087 6.837287 27 C 2.829700 6.504197 8.579069 4.834629 5.611684 28 C 4.878241 8.727387 10.575667 3.510892 7.936249 29 C 4.214941 7.513539 9.602232 3.512208 6.903779 30 C 5.072153 8.572696 10.557509 2.592130 7.970567 31 C 6.467044 9.703397 11.692577 1.163215 9.288027 32 H 3.329218 4.968465 6.100969 10.939472 2.143846 33 H 2.953936 2.732268 4.161704 9.445826 2.160034 34 H 4.058656 3.303133 3.920165 11.106552 2.194103 35 H 2.796792 5.288858 7.173230 9.317539 2.830947 36 H 4.063804 5.509397 6.984543 11.065713 2.767571 37 H 3.259708 6.386862 7.986834 10.144085 3.502147 38 H 3.784317 1.920956 4.054827 9.713959 1.934194 39 H 5.275008 3.556060 4.966214 11.523859 2.708456 40 H 7.583893 6.074435 5.800363 15.062720 4.730980 41 H 7.579309 5.315195 5.866262 13.989921 4.713850 42 H 6.400698 3.228131 2.152204 12.865368 4.014448 43 H 3.358707 7.332352 8.683286 7.747250 5.836500 44 H 7.092532 2.103195 2.149897 11.865723 4.960892 45 H 4.107480 8.278595 9.903397 5.634070 7.128736 46 H 2.448427 5.767372 7.925311 5.654348 4.831257 47 H 5.844945 9.673967 11.445087 3.492675 8.914864 48 H 4.844077 7.654434 9.803664 3.495210 7.231089 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907375 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823891 4.489789 17 C 3.571332 3.640443 1.397044 3.631524 4.920517 18 C 3.675443 4.447980 5.911975 4.279519 2.220754 19 C 4.439677 4.407252 2.451788 4.843028 5.827835 20 C 4.745804 4.806713 2.442544 4.686081 6.173134 21 C 4.908203 2.534498 3.629871 6.126941 5.435969 22 C 3.914558 4.584128 6.196348 4.756269 2.439079 23 C 5.073099 5.090638 2.798315 5.182657 6.530477 24 C 4.940821 5.567758 7.048572 5.332416 3.584192 25 C 5.644075 3.478099 4.237795 6.573174 6.146401 26 C 6.171474 6.703848 8.343153 6.608409 4.731175 27 C 5.220686 5.820246 7.063447 5.376900 4.121369 28 C 7.362931 7.831464 9.447002 7.683559 5.978548 29 C 6.583093 7.086975 8.333348 6.649048 5.506989 30 C 7.545432 8.004304 9.448421 7.706609 6.308485 31 C 8.919912 9.326081 10.747615 9.012774 7.719116 32 H 1.094335 2.818092 2.631797 2.150943 2.107861 33 H 2.796057 1.093026 3.466485 4.146357 2.575299 34 H 2.766662 1.089895 2.829638 4.236562 3.126339 35 H 2.166094 4.185094 3.545825 1.090911 2.745138 36 H 2.172297 4.240448 2.699910 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718950 38 H 3.222071 2.408775 2.736468 3.782922 3.749739 39 H 3.760721 3.872406 2.130288 3.644012 4.947967 40 H 5.149921 5.091995 3.427693 5.618935 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100560 2.874675 3.937477 6.406004 5.621950 43 H 4.948865 5.462835 7.198154 5.796430 3.499115 44 H 6.491054 4.461078 5.036179 7.287878 6.982682 45 H 6.358799 6.879166 8.610623 6.916186 4.862347 46 H 4.567005 5.222813 6.218425 4.615487 3.712665 47 H 8.302763 8.732975 10.430683 8.659042 6.875663 48 H 7.045927 7.519795 8.582995 6.977626 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644543 6.823788 0.000000 19 C 1.385258 2.783524 8.003733 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771533 4.309837 6.820076 4.534099 4.997539 22 C 6.660714 7.300259 1.373678 8.012938 8.565513 23 C 2.368881 2.386540 8.652923 1.387216 1.386336 24 C 7.919249 7.804687 1.470268 9.270608 9.173235 25 C 4.905287 4.346978 7.245204 5.578925 5.080767 26 C 9.131363 9.162627 2.511250 10.497063 10.527949 27 C 8.120338 7.586639 2.481812 9.422057 8.958034 28 C 10.327254 10.157322 3.780532 11.685498 11.535636 29 C 9.441353 8.755255 3.761825 10.726045 10.116312 30 C 10.472365 9.980847 4.273642 11.795683 11.354938 31 C 11.817843 11.198620 5.702537 13.126744 12.563017 32 H 2.737933 3.852554 4.308251 3.967821 4.819387 33 H 4.139406 4.492944 3.621699 5.471770 5.749703 34 H 2.893093 4.124675 4.785642 4.170442 5.119588 35 H 4.558642 3.845906 4.093756 5.577858 4.996506 36 H 3.360807 3.004089 5.346317 4.142306 3.846122 37 H 4.537172 4.632409 4.297341 5.498517 5.576797 38 H 4.024719 2.906760 4.932456 5.080703 4.227205 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702260 4.801569 7.094418 4.392795 5.368597 43 H 7.579190 8.339880 2.219944 8.920466 9.591680 44 H 5.792384 4.898216 7.949059 6.362526 5.538801 45 H 9.254304 9.553969 2.745194 10.622558 10.893545 46 H 7.358429 6.627626 2.668642 8.615072 7.987283 47 H 11.258208 11.187087 4.656342 12.625295 12.564214 48 H 9.781319 8.837878 4.629391 11.011269 10.165688 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073517 8.852810 0.000000 24 C 7.808047 2.539194 9.807584 0.000000 25 C 2.089958 7.664438 5.631875 7.932323 0.000000 26 C 8.857077 3.028820 11.109148 1.403416 9.055290 27 C 7.962338 3.776224 9.767670 1.402980 7.730445 28 C 9.890787 4.412160 12.213933 2.425587 9.875026 29 C 9.095271 4.958604 11.002282 2.426154 8.670887 30 C 10.003804 5.220000 12.171361 2.803583 9.704597 31 C 11.227742 6.625272 13.442014 4.232498 10.778092 32 H 4.949315 4.213000 4.839764 5.688343 6.038050 33 H 3.201253 3.825258 6.132857 4.645076 3.870571 34 H 2.647804 4.607902 5.110942 6.047253 4.137261 35 H 6.405300 4.866567 5.734289 4.896550 6.523020 36 H 6.152432 5.780690 4.321928 6.396355 6.579976 37 H 7.008540 4.632715 5.936061 5.357762 7.591879 38 H 3.678724 5.670383 5.129836 5.621476 3.142204 39 H 4.691787 7.284380 3.373665 7.428694 4.286328 40 H 5.045806 8.512334 2.162480 9.984716 6.327343 41 H 5.781839 9.438570 2.145062 9.846778 5.547286 42 H 1.081159 6.943687 5.168456 8.197978 3.149533 43 H 7.613167 1.080621 9.823963 2.948923 8.471205 44 H 3.135537 8.483200 6.223110 8.494849 1.081424 45 H 9.016603 2.732668 11.352775 2.165018 9.442214 46 H 7.353391 4.039892 8.862689 2.146716 7.014182 47 H 10.746636 5.072574 13.204200 3.408813 10.791515 48 H 9.416364 5.900278 11.155547 3.409577 8.764150 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453375 1.428915 32 H 6.809075 6.140959 8.076901 7.520169 8.393511 33 H 5.727329 4.951830 6.827976 6.189674 7.032480 34 H 7.076077 6.504555 8.294677 7.811416 8.625153 35 H 6.233221 4.686396 7.173817 5.873076 7.024588 36 H 7.689890 6.364674 8.749183 7.605057 8.717504 37 H 6.515955 5.551559 7.614024 6.803142 7.744528 38 H 6.946673 5.273946 7.800531 6.349400 7.545231 39 H 8.816276 7.031316 9.703130 8.107511 9.392813 40 H 11.152206 10.244773 12.389583 11.576178 12.589729 41 H 11.226818 9.501263 12.161815 10.581847 11.873466 42 H 9.178229 8.513923 10.292425 9.702821 10.536568 43 H 2.922018 4.322266 4.257989 5.323014 5.301396 44 H 9.616581 8.142396 10.324000 8.960543 10.027185 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159098 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349579 3.256749 0.000000 34 H 9.986061 2.608692 1.779508 0.000000 35 H 8.266573 3.059483 4.256107 4.744458 0.000000 36 H 9.996904 2.498633 4.714387 4.530196 1.776284 37 H 9.054031 2.475975 4.852745 4.878191 1.774341 38 H 8.712056 4.034418 2.594931 3.459953 3.484900 39 H 10.541867 4.311112 4.529481 4.582907 3.539237 40 H 13.947536 4.494091 6.149523 4.651343 6.448827 41 H 13.018726 5.798440 6.603173 6.119729 5.557030 42 H 11.806756 4.913059 3.585201 2.548466 6.840995 43 H 6.636065 5.145942 4.666820 5.390122 5.922855 44 H 11.003139 6.969286 4.764967 5.189421 7.118213 45 H 4.581692 6.841638 5.921446 7.089524 6.700874 46 H 4.598289 5.573127 4.474429 6.004484 3.824875 47 H 2.675034 8.954897 7.711463 9.130708 8.194665 48 H 2.675931 8.049126 6.686626 8.339486 6.087582 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818032 0.000000 39 H 3.156937 4.701302 2.419881 0.000000 40 H 4.946942 6.144635 6.058697 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500049 4.299845 42 H 6.419366 7.185844 4.509530 5.359258 4.685706 43 H 6.815909 5.592991 6.665681 8.345513 9.351621 44 H 7.263748 8.337788 3.666704 4.672408 7.145972 45 H 8.002559 6.731916 7.467759 9.319651 11.188629 46 H 5.531296 4.935262 4.372119 6.015917 9.490385 47 H 9.736096 8.529801 8.827669 10.759595 13.291319 48 H 7.849251 7.213561 6.441372 8.084066 11.919408 41 42 43 44 45 41 H 0.000000 42 H 6.242413 0.000000 43 H 10.483949 7.607976 0.000000 44 H 5.816719 4.166479 9.292085 0.000000 45 H 11.664031 9.214884 2.259807 10.086261 0.000000 46 H 8.483759 7.969289 4.792893 7.401310 4.297257 47 H 13.212223 11.100671 4.707227 11.247418 2.453506 48 H 10.526904 10.113443 6.344824 8.934609 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740151 0.0625197 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3882604113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3068 1961. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000002237 -0.000001639 2 9 0.000000342 -0.000001941 -0.000000282 3 9 -0.000000055 0.000001230 0.000000322 4 8 -0.000000424 0.000001098 0.000000656 5 7 0.000000442 -0.000001286 0.000002633 6 7 -0.000000062 0.000000226 -0.000001323 7 7 -0.000000510 0.000000401 0.000003031 8 7 -0.000000053 -0.000000957 0.000004355 9 7 -0.000000336 0.000001901 -0.000000514 10 6 0.000000064 0.000000109 -0.000000033 11 6 0.000000134 -0.000000363 -0.000001249 12 6 0.000000229 -0.000001218 0.000001337 13 6 0.000000080 0.000000415 0.000000197 14 6 -0.000000032 0.000000938 -0.000002270 15 6 0.000000319 -0.000001416 -0.000001496 16 6 -0.000000064 -0.000000536 -0.000000191 17 6 -0.000000314 0.000001618 0.000000456 18 6 0.000000143 -0.000001057 -0.000001574 19 6 0.000000242 -0.000000380 0.000000108 20 6 -0.000000236 0.000002026 0.000000513 21 6 -0.000000014 -0.000001049 0.000003425 22 6 0.000000434 -0.000002636 -0.000001659 23 6 -0.000000505 0.000000927 0.000000115 24 6 0.000000135 -0.000000358 -0.000001208 25 6 -0.000000081 0.000000668 0.000004473 26 6 0.000000191 -0.000001235 -0.000001323 27 6 -0.000000126 0.000000969 -0.000000812 28 6 0.000000325 -0.000000556 -0.000001229 29 6 -0.000000357 0.000001569 -0.000000786 30 6 -0.000000246 0.000000756 -0.000000810 31 6 -0.000000093 0.000001464 -0.000000757 32 1 0.000000226 -0.000000990 -0.000001706 33 1 0.000000226 -0.000001198 0.000001198 34 1 0.000000403 -0.000002078 0.000000843 35 1 -0.000000253 0.000001668 -0.000002053 36 1 -0.000000160 0.000001302 -0.000002299 37 1 -0.000000019 0.000000619 -0.000003345 38 1 -0.000000313 0.000001216 0.000001653 39 1 -0.000000490 0.000002448 0.000000656 40 1 0.000000152 -0.000001140 -0.000000317 41 1 -0.000000568 0.000002981 0.000000718 42 1 0.000000468 -0.000002536 0.000002983 43 1 0.000000652 -0.000003200 -0.000001773 44 1 -0.000000314 0.000001045 0.000005113 45 1 0.000000444 -0.000002193 -0.000001821 46 1 -0.000000277 0.000001514 -0.000000575 47 1 0.000000251 -0.000001142 -0.000001488 48 1 -0.000000447 0.000002595 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005113 RMS 0.000001406 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 0.000000087 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= -2.59D-11 DEPred=-1.52D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.10270806D-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: 0.35991 0.64009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.233515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571737 2 9 0 -3.568843 -1.114874 1.743980 3 9 0 -7.012117 -1.112372 -1.424080 4 8 0 -0.871095 0.270614 -1.266942 5 7 0 -2.118246 2.042417 0.710884 6 7 0 1.546818 -1.022799 0.238436 7 7 0 -1.809859 2.736460 -0.406733 8 7 0 -3.471558 3.764276 0.718458 9 7 0 8.643705 0.965865 -1.664662 10 6 0 -1.558202 -0.216468 -0.142142 11 6 0 -0.888704 -1.568575 0.262966 12 6 0 -1.428083 0.804228 1.013342 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805900 -2.525823 -0.929197 15 6 0 0.475537 -1.388871 0.874220 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518008 -0.261954 -1.770235 18 6 0 2.648907 -0.973435 1.062964 19 6 0 -5.305006 -1.120571 0.183587 20 6 0 -4.850696 -0.475120 -2.109716 21 6 0 -3.110344 2.667027 1.364994 22 6 0 2.401548 -1.319450 2.369134 23 6 0 -5.723648 -0.901297 -1.120648 24 6 0 3.943671 -0.566211 0.497773 25 6 0 -2.651656 3.756997 -0.358227 26 6 0 5.123767 -0.594152 1.256829 27 6 0 4.009819 -0.135947 -0.835963 28 6 0 6.332510 -0.201100 0.706610 29 6 0 5.213784 0.258819 -1.397580 30 6 0 6.385037 0.229460 -0.627711 31 6 0 7.630010 0.635298 -1.199671 32 1 0 -1.532180 -2.011898 1.029107 33 1 0 -0.368557 1.026911 1.163422 34 1 0 -1.846969 0.412234 1.940028 35 1 0 -0.149325 -2.116082 -1.698033 36 1 0 -1.796409 -2.689593 -1.361307 37 1 0 -0.407164 -3.491252 -0.606834 38 1 0 -1.060916 1.227214 -1.329405 39 1 0 -2.812355 0.062971 -2.526412 40 1 0 -5.990989 -1.455114 0.952546 41 1 0 -5.211082 -0.316728 -3.119859 42 1 0 -3.525296 2.297370 2.292396 43 1 0 3.084629 -1.357243 3.205624 44 1 0 -2.664886 4.518220 -1.126240 45 1 0 5.105337 -0.931638 2.287828 46 1 0 3.098896 -0.115149 -1.423500 47 1 0 7.238910 -0.227603 1.301978 48 1 0 5.253826 0.591336 -2.429478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082215 3.624914 6.201673 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801192 7 N 5.938621 4.748933 6.550725 2.775181 1.351247 8 N 7.163053 4.986709 6.395915 4.786428 2.190048 9 N 9.353604 12.848916 15.794991 9.548454 11.073472 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256533 9.976977 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520838 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965208 3.828398 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634915 11.136476 5.195812 6.602817 25 C 7.080382 5.384760 6.622721 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561678 7.726338 27 C 4.975406 8.065390 11.080720 4.916742 6.685146 28 C 6.079799 9.997395 13.544347 7.483939 8.743493 29 C 6.293331 9.428201 12.302582 6.086293 7.834891 30 C 6.767833 10.320460 13.487716 7.284351 8.796845 31 C 8.192769 11.710785 14.747766 8.509189 10.032881 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281915 3.894370 7.443695 2.594455 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941210 2.530437 5.193519 36 H 4.784082 3.906926 5.449328 3.102892 5.175855 37 H 3.818355 4.601055 7.067699 3.847416 5.940174 38 H 5.212754 4.606601 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456308 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697113 44 H 8.014275 6.386474 7.119740 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056878 7.969435 46 H 4.904955 7.449236 10.160071 3.991760 6.035665 47 H 6.779534 10.853116 14.536368 8.521722 9.646696 48 H 7.116723 9.907996 12.424444 6.242516 8.143399 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676815 12.660567 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422991 1.547222 13 C 4.672472 3.426078 4.412437 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100882 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521876 4.314763 4.692221 12.926492 2.578010 17 C 5.501464 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852741 5.238437 5.244936 14.224478 3.868080 20 C 6.836809 4.739313 5.279495 13.578416 3.844316 21 C 6.047570 2.198887 1.323798 12.256853 3.604879 22 C 2.314830 6.472387 7.941182 7.775519 4.816918 23 C 7.397401 5.390797 5.497435 14.498382 4.333290 24 C 2.453697 6.695436 8.589961 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708218 4.126834 26 C 3.743718 7.869917 9.652220 4.833087 6.837286 27 C 2.829702 6.504122 8.578984 4.834629 5.611660 28 C 4.878240 8.727369 10.575637 3.510892 7.936243 29 C 4.214942 7.513457 9.602136 3.512208 6.903754 30 C 5.072153 8.572643 10.557441 2.592130 7.970551 31 C 6.467044 9.703337 11.692499 1.163215 9.288009 32 H 3.329220 4.968465 6.100974 10.939474 2.143845 33 H 2.953907 2.732269 4.161703 9.445774 2.160033 34 H 4.058636 3.303134 3.920167 11.106509 2.194103 35 H 2.796799 5.288855 7.173233 9.317558 2.830947 36 H 4.063810 5.509396 6.984552 11.065730 2.767572 37 H 3.259722 6.386860 7.986839 10.144118 3.502147 38 H 3.784305 1.920953 4.054827 9.713927 1.934193 39 H 5.275004 3.556063 4.966225 11.523851 2.708455 40 H 7.583889 6.074437 5.800376 15.062708 4.730981 41 H 7.579307 5.315198 5.866278 13.989917 4.713850 42 H 6.400672 3.228130 2.152204 12.865294 4.014451 43 H 3.358708 7.332362 8.683291 7.747248 5.836504 44 H 7.092508 2.103195 2.149898 11.865637 4.960894 45 H 4.107478 8.278619 9.903416 5.634070 7.128743 46 H 2.448430 5.767266 7.925199 5.654349 4.831222 47 H 5.844944 9.673964 11.445074 3.492674 8.914863 48 H 4.844080 7.654325 9.803539 3.495211 7.231056 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823897 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171472 6.703842 8.343152 6.608405 4.731174 27 C 5.220688 5.820192 7.063430 5.376927 4.121370 28 C 7.362930 7.831448 9.446998 7.683560 5.978547 29 C 6.583095 7.086919 8.333330 6.649076 5.506990 30 C 7.545432 8.004265 9.448409 7.706624 6.308485 31 C 8.919913 9.326039 10.747602 9.012792 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545830 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358795 6.879180 8.610628 6.916169 4.862344 46 H 4.567008 5.222738 6.218401 4.615529 3.712667 47 H 8.302762 8.732969 10.430682 8.659037 6.875662 48 H 7.045931 7.519723 8.582971 6.977664 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309847 6.820056 4.534111 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905293 4.346988 7.245187 5.578934 5.080778 26 C 9.131360 9.162627 2.511249 10.497061 10.527949 27 C 8.120322 7.586627 2.481812 9.422045 8.958025 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441336 8.755242 3.761825 10.726032 10.116302 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817830 11.198611 5.702537 13.126733 12.563010 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119589 35 H 4.558649 3.845910 4.093757 5.577866 4.996512 36 H 3.360817 3.004090 5.346319 4.142316 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024718 2.906759 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801579 7.094395 4.392809 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792390 4.898225 7.949043 6.362534 5.538812 45 H 9.254306 9.553974 2.745193 10.622559 10.893548 46 H 7.358407 6.627608 2.668642 8.615055 7.987270 47 H 11.258206 11.187088 4.656342 12.625293 12.564215 48 H 9.781297 8.837860 4.629392 11.011252 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808010 2.539194 9.807580 0.000000 25 C 2.089958 7.664443 5.631885 7.932288 0.000000 26 C 8.857064 3.028821 11.109147 1.403415 9.055281 27 C 7.962261 3.776223 9.767660 1.402980 7.730361 28 C 9.890759 4.412160 12.213931 2.425587 9.875001 29 C 9.095185 4.958602 11.002272 2.426154 8.670793 30 C 10.003743 5.219999 12.171354 2.803583 9.704533 31 C 11.227673 6.625271 13.442007 4.232497 10.778018 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645044 3.870572 34 H 2.647805 4.607902 5.110943 6.047228 4.137262 35 H 6.405303 4.866562 5.734296 4.896558 6.523021 36 H 6.152441 5.780686 4.321935 6.396362 6.579981 37 H 7.008544 4.632707 5.936065 5.357778 7.591881 38 H 3.678723 5.670392 5.129835 5.621462 3.142203 39 H 4.691796 7.284384 3.373665 7.428691 4.286337 40 H 5.045818 8.512332 2.162479 9.984710 6.327352 41 H 5.781852 9.438571 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197940 3.149534 43 H 7.613170 1.080622 9.823963 2.948922 8.471213 44 H 3.135537 8.483205 6.223120 8.494814 1.081424 45 H 9.016619 2.732669 11.352777 2.165018 9.442237 46 H 7.353290 4.039889 8.862676 2.146716 7.014069 47 H 10.746623 5.072575 13.204200 3.408813 10.791506 48 H 9.416255 5.900277 11.155533 3.409577 8.764025 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727320 4.951762 6.827956 6.189607 7.032434 34 H 7.076068 6.504505 8.294660 7.811363 8.625116 35 H 6.233216 4.686425 7.173817 5.873105 7.024603 36 H 7.689886 6.364698 8.749184 7.605081 8.717517 37 H 6.515951 5.551604 7.614029 6.803188 7.744555 38 H 6.946675 5.273902 7.800525 6.349354 7.545205 39 H 8.816278 7.031305 9.703130 8.107498 9.392807 40 H 11.152204 10.244761 12.389579 11.576165 12.589719 41 H 11.226819 9.501256 12.161815 10.581840 11.873462 42 H 9.178213 8.513848 10.292395 9.702738 10.536507 43 H 2.922019 4.322264 4.257989 5.323011 5.301394 44 H 9.616573 8.142310 10.323974 8.960444 10.027118 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349529 3.256749 0.000000 34 H 9.986020 2.608694 1.779507 0.000000 35 H 8.266590 3.059483 4.256100 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054062 2.475975 4.852740 4.878191 1.774342 38 H 8.712026 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529481 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448836 41 H 13.018722 5.798435 6.603174 6.119730 5.557036 42 H 11.806687 4.913065 3.585198 2.548467 6.840999 43 H 6.636063 5.145942 4.666827 5.390124 5.922849 44 H 11.003061 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841635 5.921462 7.089535 6.700855 46 H 4.598289 5.573132 4.474337 6.004418 3.824923 47 H 2.675034 8.954897 7.711456 9.130701 8.194659 48 H 2.675931 8.049131 6.686542 8.339421 6.087624 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359266 4.685721 43 H 6.815904 5.592982 6.665692 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145980 45 H 8.002543 6.731891 7.467777 9.319656 11.188630 46 H 5.531333 4.935328 4.372051 6.015898 9.490369 47 H 9.736091 8.529795 8.827671 10.759597 13.291317 48 H 7.849287 7.213623 6.441309 8.084049 11.919392 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816731 4.166479 9.292095 0.000000 45 H 11.664034 9.214897 2.259812 10.086286 0.000000 46 H 8.483749 7.969193 4.792890 7.401192 4.297257 47 H 13.212225 11.100655 4.707229 11.247410 2.453507 48 H 10.526894 10.113339 6.344821 8.934475 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888591135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2058. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3708 2976. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 816 240. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000002600 -0.000001805 2 9 0.000000360 -0.000001881 -0.000000362 3 9 -0.000000218 0.000001223 0.000000268 4 8 -0.000000218 0.000001195 0.000000498 5 7 -0.000000060 -0.000000774 0.000002681 6 7 0.000000076 -0.000000242 -0.000001252 7 7 -0.000000027 0.000000354 0.000003044 8 7 0.000000064 -0.000000999 0.000004640 9 7 -0.000000380 0.000001872 -0.000000518 10 6 -0.000000012 0.000000068 0.000000180 11 6 0.000000104 -0.000000330 -0.000001355 12 6 0.000000198 -0.000001124 0.000001173 13 6 -0.000000072 0.000000386 0.000000164 14 6 -0.000000093 0.000000899 -0.000002332 15 6 0.000000207 -0.000000871 -0.000001354 16 6 0.000000073 -0.000000617 -0.000000070 17 6 -0.000000319 0.000001672 0.000000470 18 6 0.000000210 -0.000001009 -0.000001420 19 6 0.000000071 -0.000000353 -0.000000072 20 6 -0.000000395 0.000001967 0.000000517 21 6 0.000000118 -0.000001398 0.000003336 22 6 0.000000482 -0.000002346 -0.000001641 23 6 -0.000000179 0.000000948 0.000000249 24 6 0.000000141 -0.000000410 -0.000001187 25 6 -0.000000209 0.000000297 0.000004388 26 6 0.000000235 -0.000001144 -0.000001448 27 6 -0.000000177 0.000000922 -0.000000797 28 6 0.000000109 -0.000000570 -0.000001225 29 6 -0.000000286 0.000001526 -0.000000638 30 6 -0.000000146 0.000000788 -0.000000861 31 6 -0.000000107 0.000001452 -0.000000733 32 1 0.000000246 -0.000001104 -0.000001648 33 1 0.000000199 -0.000001201 0.000001194 34 1 0.000000346 -0.000002022 0.000000828 35 1 -0.000000265 0.000001684 -0.000002002 36 1 -0.000000173 0.000001305 -0.000002289 37 1 -0.000000018 0.000000585 -0.000003356 38 1 -0.000000287 0.000001336 0.000001526 39 1 -0.000000459 0.000002455 0.000000670 40 1 0.000000223 -0.000001150 -0.000000278 41 1 -0.000000569 0.000002986 0.000000725 42 1 0.000000392 -0.000002412 0.000002993 43 1 0.000000639 -0.000003172 -0.000001848 44 1 -0.000000324 0.000001042 0.000005128 45 1 0.000000450 -0.000002181 -0.000001803 46 1 -0.000000262 0.000001498 -0.000000605 47 1 0.000000267 -0.000001129 -0.000001472 48 1 -0.000000462 0.000002577 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005128 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000023 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= 4.87D-11 DEPred=-3.23D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.78533919D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75973 0.24027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 -0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 -0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 -0.00000 0.00000 0.00000 1.98156 A37 2.10876 0.00000 0.00000 -0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 -0.00000 0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 0.00000 -0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06695 -0.00000 -0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 0.00000 2.12144 A53 2.09479 0.00000 -0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 -0.00000 0.00000 -0.00000 1.92764 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0.00554 D25 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D26 0.00726 -0.00000 0.00000 -0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00812 D29 3.13839 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D30 -0.91718 -0.00000 -0.00000 0.00000 -0.00000 -0.91719 D31 1.25162 0.00000 -0.00000 0.00000 -0.00000 1.25162 D32 -2.98316 -0.00000 -0.00000 0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 -0.00000 0.00000 -0.00000 -2.98740 D34 -0.81859 -0.00000 -0.00000 0.00000 -0.00000 -0.81860 D35 1.22980 -0.00000 -0.00000 0.00000 -0.00000 1.22980 D36 1.17901 -0.00000 -0.00000 0.00000 -0.00000 1.17901 D37 -2.93536 0.00000 -0.00000 0.00000 -0.00000 -2.93537 D38 -0.88697 -0.00000 -0.00000 0.00000 -0.00000 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 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1.06260 -0.00000 -0.00000 0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 -0.00000 0.00000 0.00000 -1.02629 D63 1.93477 -0.00000 -0.00000 0.00000 -0.00000 1.93477 D64 -1.23770 -0.00000 -0.00001 0.00000 -0.00000 -1.23770 D65 -2.16757 -0.00000 -0.00000 0.00000 -0.00000 -2.16757 D66 0.94315 -0.00000 -0.00001 0.00000 -0.00000 0.94314 D67 -0.10332 -0.00000 -0.00000 0.00000 -0.00000 -0.10332 D68 3.00740 -0.00000 -0.00001 0.00000 -0.00000 3.00739 D69 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D70 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 0.00000 3.13566 D72 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D73 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 -0.00000 0.00000 -0.00000 0.00000 0.00718 D75 0.00425 0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 -0.00000 -0.00000 0.00000 -0.00000 -3.13854 D78 0.00311 -0.00000 -0.00000 0.00000 -0.00000 0.00311 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 -0.00000 0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 -0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 -0.00000 0.00000 3.13908 D88 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 D89 -3.05427 -0.00000 -0.00001 -0.00000 -0.00001 -3.05428 D90 0.08790 -0.00000 -0.00001 -0.00000 -0.00001 0.08789 D91 0.09128 -0.00000 -0.00001 -0.00000 -0.00001 0.09127 D92 -3.04973 -0.00000 -0.00001 -0.00000 -0.00001 -3.04974 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D95 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14088 D98 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 -0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 -0.00000 -0.00000 -0.00000 0.01134 D103 0.00402 0.00000 -0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 -0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.250347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718960 2.571737 2 9 0 -3.568843 -1.114877 1.743978 3 9 0 -7.012116 -1.112373 -1.424084 4 8 0 -0.871095 0.270619 -1.266939 5 7 0 -2.118250 2.042416 0.710889 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809863 2.736462 -0.406727 8 7 0 -3.471566 3.764272 0.718465 9 7 0 8.643709 0.965853 -1.664666 10 6 0 -1.558202 -0.216466 -0.142142 11 6 0 -0.888703 -1.568573 0.262965 12 6 0 -1.428085 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525819 -0.929200 15 6 0 0.475538 -1.388869 0.874219 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261950 -1.770236 18 6 0 2.648907 -0.973433 1.062964 19 6 0 -5.305006 -1.120573 0.183583 20 6 0 -4.850695 -0.475117 -2.109717 21 6 0 -3.110350 2.667023 1.364999 22 6 0 2.401548 -1.319445 2.369134 23 6 0 -5.723647 -0.901297 -1.120651 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651662 3.756998 -0.358219 26 6 0 5.123766 -0.594140 1.256832 27 6 0 4.009823 -0.135961 -0.835968 28 6 0 6.332510 -0.201091 0.706613 29 6 0 5.213789 0.258802 -1.397586 30 6 0 6.385040 0.229454 -0.627713 31 6 0 7.630013 0.635289 -1.199674 32 1 0 -1.532178 -2.011898 1.029105 33 1 0 -0.368559 1.026912 1.163425 34 1 0 -1.846971 0.412232 1.940030 35 1 0 -0.149324 -2.116076 -1.698035 36 1 0 -1.796407 -2.689589 -1.361310 37 1 0 -0.407161 -3.491248 -0.606838 38 1 0 -1.060917 1.227219 -1.329401 39 1 0 -2.812354 0.062976 -2.526411 40 1 0 -5.990989 -1.455118 0.952542 41 1 0 -5.211080 -0.316724 -3.119861 42 1 0 -3.525302 2.297363 2.292400 43 1 0 3.084628 -1.357238 3.205624 44 1 0 -2.664893 4.518222 -1.126230 45 1 0 5.105334 -0.931614 2.287835 46 1 0 3.098902 -0.115171 -1.423508 47 1 0 7.238908 -0.227585 1.301984 48 1 0 5.253833 0.591308 -2.429487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128161 4.801196 7 N 5.938617 4.748933 6.550724 2.775182 1.351247 8 N 7.163049 4.986707 6.395911 4.786428 2.190048 9 N 9.353604 12.848920 15.794992 9.548457 11.073483 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965204 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143882 5.872006 23 C 7.496051 3.590946 1.340439 4.994201 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602821 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561676 7.726337 27 C 4.975407 8.065394 11.080722 4.916747 6.685160 28 C 6.079800 9.997396 13.544347 7.483939 8.743494 29 C 6.293331 9.428205 12.302584 6.086298 7.834905 30 C 6.767833 10.320462 13.487717 7.284353 8.796853 31 C 8.192770 11.710788 14.747767 8.509192 10.032891 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281911 3.894371 7.443694 2.594454 2.073030 34 H 3.417223 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175854 37 H 3.818359 4.601055 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456306 6.131592 4.880717 2.132128 43 H 2.447494 6.816438 11.110284 6.188820 6.697111 44 H 8.014271 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056875 7.969427 46 H 4.904955 7.449242 10.160073 3.991769 6.035686 47 H 6.779534 10.853116 14.536367 8.521721 9.646694 48 H 7.116724 9.908002 12.424446 6.242524 8.143420 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676827 12.660582 0.000000 10 C 3.230506 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422999 1.547222 13 C 4.672473 3.426077 4.412435 11.827510 1.535093 14 C 3.026173 5.382613 7.027505 10.100879 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692218 12.926494 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224481 3.868080 20 C 6.836809 4.739312 5.279492 13.578417 3.844316 21 C 6.047574 2.198887 1.323798 12.256866 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497431 14.498384 4.333290 24 C 2.453698 6.695441 8.589967 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708232 4.126834 26 C 3.743719 7.869915 9.652219 4.833087 6.837285 27 C 2.829702 6.504138 8.579001 4.834629 5.611665 28 C 4.878240 8.727370 10.575639 3.510892 7.936243 29 C 4.214942 7.513474 9.602155 3.512208 6.903759 30 C 5.072153 8.572652 10.557453 2.592130 7.970554 31 C 6.467045 9.703348 11.692513 1.163215 9.288012 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445783 2.160033 34 H 4.058638 3.303134 3.920167 11.106516 2.194103 35 H 2.796797 5.288856 7.173233 9.317555 2.830947 36 H 4.063809 5.509396 6.984551 11.065727 2.767571 37 H 3.259720 6.386861 7.986838 10.144112 3.502147 38 H 3.784306 1.920954 4.054827 9.713933 1.934193 39 H 5.275005 3.556062 4.966223 11.523853 2.708455 40 H 7.583890 6.074436 5.800372 15.062711 4.730981 41 H 7.579307 5.315197 5.866275 13.989917 4.713850 42 H 6.400676 3.228130 2.152204 12.865307 4.014450 43 H 3.358708 7.332360 8.683289 7.747249 5.836503 44 H 7.092512 2.103195 2.149898 11.865653 4.960894 45 H 4.107478 8.278610 9.903407 5.634070 7.128740 46 H 2.448429 5.767289 7.925224 5.654349 4.831229 47 H 5.844944 9.673961 11.445072 3.492674 8.914862 48 H 4.844079 7.654348 9.803565 3.495211 7.231063 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703840 8.343151 6.608407 4.731174 27 C 5.220688 5.820202 7.063434 5.376921 4.121369 28 C 7.362930 7.831448 9.446998 7.683561 5.978547 29 C 6.583094 7.086929 8.333334 6.649070 5.506990 30 C 7.545432 8.004271 9.448411 7.706622 6.308485 31 C 8.919913 9.326046 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100561 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879174 8.610626 6.916174 4.862345 46 H 4.567007 5.222754 6.218406 4.615520 3.712666 47 H 8.302762 8.732967 10.430682 8.659039 6.875662 48 H 7.045930 7.519738 8.582976 6.977656 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820058 4.534108 4.997549 22 C 6.660714 7.300260 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905291 4.346986 7.245190 5.578932 5.080776 26 C 9.131360 9.162627 2.511249 10.497061 10.527948 27 C 8.120325 7.586630 2.481812 9.422047 8.958027 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441339 8.755244 3.761825 10.726034 10.116304 30 C 10.472355 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702537 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492944 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004090 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094398 4.392805 5.368607 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949045 6.362532 5.538810 45 H 9.254305 9.553972 2.745193 10.622558 10.893547 46 H 7.358412 6.627612 2.668642 8.615059 7.987273 47 H 11.258206 11.187087 4.656342 12.625293 12.564214 48 H 9.781302 8.837863 4.629392 11.011255 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808016 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631883 7.932294 0.000000 26 C 8.857063 3.028821 11.109147 1.403415 9.055279 27 C 7.962276 3.776223 9.767662 1.402980 7.730379 28 C 9.890761 4.412160 12.213931 2.425587 9.875003 29 C 9.095202 4.958603 11.002274 2.426154 8.670812 30 C 10.003754 5.219999 12.171355 2.803583 9.704544 31 C 11.227685 6.625272 13.442008 4.232498 10.778031 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645048 3.870572 34 H 2.647805 4.607900 5.110944 6.047231 4.137262 35 H 6.405303 4.866563 5.734296 4.896556 6.523021 36 H 6.152439 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357776 7.591881 38 H 3.678724 5.670390 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781849 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168468 8.197946 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494820 1.081424 45 H 9.016611 2.732669 11.352776 2.165018 9.442228 46 H 7.353311 4.039890 8.862679 2.146716 7.014094 47 H 10.746621 5.072575 13.204199 3.408813 10.791504 48 H 9.416277 5.900277 11.155536 3.409577 8.764051 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727319 4.951775 6.827957 6.189619 7.032441 34 H 7.076067 6.504515 8.294660 7.811373 8.625121 35 H 6.233218 4.686418 7.173818 5.873099 7.024601 36 H 7.689888 6.364693 8.749184 7.605076 8.717515 37 H 6.515954 5.551595 7.614030 6.803179 7.744551 38 H 6.946673 5.273911 7.800525 6.349363 7.545209 39 H 8.816277 7.031307 9.703129 8.107501 9.392807 40 H 11.152204 10.244763 12.389579 11.576168 12.589721 41 H 11.226818 9.501258 12.161815 10.581841 11.873463 42 H 9.178212 8.513863 10.292398 9.702754 10.536517 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616572 8.142328 10.323976 8.960464 10.027130 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349537 3.256750 0.000000 34 H 9.986026 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996917 2.498634 4.714385 4.530198 1.776284 37 H 9.054057 2.475975 4.852741 4.878190 1.774342 38 H 8.712031 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018722 5.798435 6.603174 6.119731 5.557035 42 H 11.806699 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390123 5.922850 44 H 11.003075 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921455 7.089529 6.700861 46 H 4.598290 5.573131 4.474356 6.004431 3.824912 47 H 2.675034 8.954897 7.711454 9.130699 8.194661 48 H 2.675932 8.049130 6.686559 8.339434 6.087615 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002548 6.731899 7.467771 9.319654 11.188630 46 H 5.531324 4.935314 4.372066 6.015902 9.490373 47 H 9.736094 8.529799 8.827669 10.759596 13.291317 48 H 7.849279 7.213610 6.441323 8.084052 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664033 9.214889 2.259811 10.086277 0.000000 46 H 8.483751 7.969214 4.792891 7.401219 4.297257 47 H 13.212224 11.100653 4.707229 11.247408 2.453507 48 H 10.526896 10.113360 6.344822 8.934503 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887768845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2267 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000522 -0.000002600 -0.000001797 2 9 0.000000356 -0.000001878 -0.000000375 3 9 -0.000000228 0.000001222 0.000000267 4 8 -0.000000236 0.000001237 0.000000519 5 7 0.000000058 -0.000000828 0.000002591 6 7 0.000000111 -0.000000203 -0.000001228 7 7 -0.000000146 0.000000346 0.000003150 8 7 0.000000029 -0.000000855 0.000004561 9 7 -0.000000358 0.000001896 -0.000000523 10 6 -0.000000019 0.000000079 0.000000165 11 6 0.000000086 -0.000000310 -0.000001342 12 6 0.000000179 -0.000001094 0.000001168 13 6 -0.000000075 0.000000370 0.000000181 14 6 -0.000000100 0.000000896 -0.000002312 15 6 0.000000197 -0.000000896 -0.000001368 16 6 0.000000098 -0.000000614 -0.000000084 17 6 -0.000000314 0.000001667 0.000000481 18 6 0.000000208 -0.000001023 -0.000001404 19 6 0.000000083 -0.000000351 -0.000000046 20 6 -0.000000381 0.000001971 0.000000507 21 6 0.000000181 -0.000001445 0.000003324 22 6 0.000000494 -0.000002340 -0.000001690 23 6 -0.000000190 0.000000953 0.000000225 24 6 0.000000124 -0.000000416 -0.000001202 25 6 -0.000000168 0.000000266 0.000004372 26 6 0.000000211 -0.000001159 -0.000001469 27 6 -0.000000167 0.000000925 -0.000000754 28 6 0.000000131 -0.000000592 -0.000001201 29 6 -0.000000338 0.000001541 -0.000000658 30 6 -0.000000186 0.000000774 -0.000000835 31 6 -0.000000086 0.000001447 -0.000000747 32 1 0.000000245 -0.000001102 -0.000001656 33 1 0.000000185 -0.000001202 0.000001194 34 1 0.000000347 -0.000002029 0.000000847 35 1 -0.000000254 0.000001689 -0.000002019 36 1 -0.000000175 0.000001303 -0.000002294 37 1 -0.000000014 0.000000577 -0.000003358 38 1 -0.000000273 0.000001293 0.000001519 39 1 -0.000000469 0.000002447 0.000000673 40 1 0.000000212 -0.000001148 -0.000000274 41 1 -0.000000566 0.000002982 0.000000733 42 1 0.000000366 -0.000002439 0.000003061 43 1 0.000000625 -0.000003174 -0.000001858 44 1 -0.000000331 0.000001040 0.000005141 45 1 0.000000458 -0.000002194 -0.000001808 46 1 -0.000000251 0.000001512 -0.000000598 47 1 0.000000270 -0.000001136 -0.000001484 48 1 -0.000000453 0.000002596 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000017 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.55D-11 DEPred=-2.25D-12 R= 6.87D+00 Trust test= 6.87D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.93271708D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 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2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 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0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.872647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718984 2.571736 2 9 0 -3.568842 -1.114860 1.743987 3 9 0 -7.012123 -1.112366 -1.424065 4 8 0 -0.871096 0.270596 -1.266951 5 7 0 -2.118231 2.042417 0.710868 6 7 0 1.546813 -1.022802 0.238439 7 7 0 -1.809845 2.736451 -0.406756 8 7 0 -3.471530 3.764286 0.718438 9 7 0 8.643692 0.965907 -1.664647 10 6 0 -1.558201 -0.216476 -0.142147 11 6 0 -0.888707 -1.568584 0.262968 12 6 0 -1.428073 0.804226 1.013332 13 6 0 -3.036807 -0.461682 -0.473975 14 6 0 -0.805906 -2.525837 -0.929190 15 6 0 0.475534 -1.388881 0.874221 16 6 0 -3.968700 -0.894934 0.470494 17 6 0 -3.518011 -0.261966 -1.770234 18 6 0 2.648903 -0.973444 1.062965 19 6 0 -5.305009 -1.120560 0.183598 20 6 0 -4.850701 -0.475128 -2.109710 21 6 0 -3.110321 2.667039 1.364980 22 6 0 2.401547 -1.319468 2.369133 23 6 0 -5.723653 -0.901294 -1.120637 24 6 0 3.943665 -0.566211 0.497775 25 6 0 -2.651634 3.756995 -0.358251 26 6 0 5.123768 -0.594185 1.256821 27 6 0 4.009805 -0.135905 -0.835947 28 6 0 6.332509 -0.201122 0.706605 29 6 0 5.213768 0.258872 -1.397561 30 6 0 6.385027 0.229482 -0.627702 31 6 0 7.629998 0.635331 -1.199659 32 1 0 -1.532185 -2.011900 1.029112 33 1 0 -0.368546 1.026904 1.163406 34 1 0 -1.846959 0.412240 1.940021 35 1 0 -0.149329 -2.116103 -1.698028 36 1 0 -1.796416 -2.689606 -1.361300 37 1 0 -0.407174 -3.491266 -0.606822 38 1 0 -1.060913 1.227196 -1.329419 39 1 0 -2.812359 0.062950 -2.526415 40 1 0 -5.990992 -1.455094 0.952561 41 1 0 -5.211088 -0.316742 -3.119854 42 1 0 -3.525270 2.297390 2.292386 43 1 0 3.084629 -1.357264 3.205622 44 1 0 -2.664862 4.518213 -1.126268 45 1 0 5.105343 -0.931706 2.287808 46 1 0 3.098877 -0.115082 -1.423476 47 1 0 7.238913 -0.227650 1.301965 48 1 0 5.253804 0.591423 -2.429449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617032 4.273532 6.296784 0.000000 5 N 5.082226 3.624914 6.201675 2.933678 0.000000 6 N 2.562475 5.333393 8.719365 3.128156 4.801177 7 N 5.938633 4.748933 6.550726 2.775181 1.351247 8 N 7.163064 4.986711 6.395925 4.786429 2.190048 9 N 9.353604 12.848905 15.794988 9.548445 11.073433 10 C 3.865680 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678671 2.966419 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918587 14 C 3.914540 4.095186 6.384351 2.817511 5.028015 15 C 1.750722 4.145909 7.837321 3.025210 4.304429 16 C 5.229349 1.352789 3.591526 3.737957 3.479948 17 C 6.259280 3.616596 3.612733 2.746465 3.664073 18 C 2.538467 6.256528 9.976976 4.400743 5.651987 19 C 6.534989 2.334335 2.344971 4.868161 4.520839 20 C 7.403647 4.111375 2.355404 4.135650 4.664771 21 C 5.965218 3.828400 6.106286 4.205250 1.342482 22 C 1.712682 6.006515 10.151277 5.143890 5.872010 23 C 7.496051 3.590946 1.340439 4.994201 5.001891 24 C 3.979873 7.634908 11.136474 5.195809 6.602797 25 C 7.080394 5.384761 6.622727 4.018835 2.089812 26 C 4.705028 8.721806 12.439273 6.561681 7.726336 27 C 4.975406 8.065377 11.080716 4.916727 6.685099 28 C 6.079799 9.997391 13.544347 7.483940 8.743482 29 C 6.293330 9.428187 12.302578 6.086277 7.834840 30 C 6.767832 10.320450 13.487713 7.284343 8.796812 31 C 8.192769 11.710775 14.747763 8.509181 10.032845 32 H 2.768924 2.337456 6.070993 3.304350 4.108797 33 H 3.281928 3.894371 7.443696 2.594455 2.073030 34 H 3.417235 2.309837 6.349836 3.355151 2.059583 35 H 4.381170 4.954091 6.941217 2.530436 5.193519 36 H 4.784077 3.906934 5.449333 3.102888 5.175856 37 H 3.818345 4.601060 7.067701 3.847415 5.940174 38 H 5.212764 4.606600 6.395265 0.977250 2.438294 39 H 6.468851 4.493978 4.498285 2.323331 3.857474 40 H 6.936273 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459472 42 H 5.871479 3.456312 6.131606 4.880718 2.132127 43 H 2.447494 6.816437 11.110282 6.188828 6.697117 44 H 8.014287 6.386475 7.119746 4.612986 3.131045 45 H 4.436513 8.693145 12.674527 7.056888 7.969452 46 H 4.904954 7.449219 10.160065 3.991733 6.035598 47 H 6.779533 10.853115 14.536368 8.521727 9.646696 48 H 7.116723 9.907979 12.424438 6.242494 8.143333 6 7 8 9 10 6 N 0.000000 7 N 5.080887 0.000000 8 N 6.952006 2.254707 0.000000 9 N 7.611990 10.676776 12.660514 0.000000 10 C 3.230498 2.975420 4.499767 10.382420 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576093 2.428145 3.608966 10.422963 1.547223 13 C 4.672468 3.426078 4.412442 11.827500 1.535093 14 C 3.026179 5.382612 7.027509 10.100895 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521873 4.314762 4.692226 12.926483 2.578010 17 C 5.501461 3.710445 4.733535 12.223986 2.548253 18 C 1.377274 5.983630 7.747547 6.865744 4.441286 19 C 6.852738 5.238437 5.244942 14.224472 3.868080 20 C 6.836807 4.739314 5.279504 13.578413 3.844315 21 C 6.047554 2.198886 1.323798 12.256806 3.604881 22 C 2.314830 6.472392 7.941183 7.775518 4.816920 23 C 7.397400 5.390798 5.497444 14.498378 4.333290 24 C 2.453697 6.695419 8.589937 5.395712 5.549986 25 C 6.389793 1.323809 1.353345 11.708169 4.126836 26 C 3.743717 7.869918 9.652216 4.833087 6.837286 27 C 2.829703 6.504073 8.578927 4.834629 5.611644 28 C 4.878240 8.727361 10.575622 3.510892 7.936241 29 C 4.214943 7.513404 9.602072 3.512209 6.903737 30 C 5.072153 8.572610 10.557399 2.592131 7.970541 31 C 6.467045 9.703300 11.692450 1.163215 9.287998 32 H 3.329220 4.968465 6.100976 10.939476 2.143844 33 H 2.953889 2.732270 4.161703 9.445741 2.160033 34 H 4.058622 3.303134 3.920168 11.106481 2.194102 35 H 2.796803 5.288854 7.173235 9.317570 2.830948 36 H 4.063814 5.509395 6.984558 11.065742 2.767572 37 H 3.259731 6.386859 7.986841 10.144139 3.502147 38 H 3.784297 1.920952 4.054827 9.713908 1.934193 39 H 5.275002 3.556065 4.966233 11.523848 2.708455 40 H 7.583887 6.074437 5.800382 15.062702 4.730982 41 H 7.579306 5.315200 5.866289 13.989916 4.713850 42 H 6.400656 3.228129 2.152204 12.865247 4.014453 43 H 3.358708 7.332370 8.683293 7.747246 5.836507 44 H 7.092495 2.103195 2.149898 11.865586 4.960895 45 H 4.107475 8.278640 9.903435 5.634070 7.128749 46 H 2.448432 5.767193 7.925122 5.654349 4.831197 47 H 5.844943 9.673968 11.445072 3.492674 8.914864 48 H 4.844081 7.654252 9.803454 3.495211 7.231035 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907369 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823902 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447956 5.911969 4.279523 2.220753 19 C 4.439678 4.407254 2.451788 4.843039 5.827833 20 C 4.745803 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629884 6.126949 5.435963 22 C 3.914557 4.584132 6.196350 4.756261 2.439078 23 C 5.073100 5.090641 2.798316 5.182666 6.530477 24 C 4.940821 5.567717 7.048561 5.332429 3.584192 25 C 5.644078 3.478100 4.237805 6.573178 6.146399 26 C 6.171471 6.703839 8.343152 6.608401 4.731173 27 C 5.220690 5.820155 7.063419 5.376946 4.121370 28 C 7.362929 7.831439 9.446996 7.683560 5.978546 29 C 6.583096 7.086880 8.333318 6.649095 5.506991 30 C 7.545432 8.004241 9.448402 7.706634 6.308485 31 C 8.919913 9.326013 10.747594 9.012803 7.719117 32 H 1.094335 2.818094 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146350 2.575290 34 H 2.766661 1.089895 2.829639 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872408 2.130288 3.644009 4.947968 40 H 5.149925 5.091998 3.427693 5.618949 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937490 6.406014 5.621941 43 H 4.948865 5.462843 7.198157 5.796421 3.499114 44 H 6.491055 4.461080 5.036188 7.287881 6.982680 45 H 6.358792 6.879192 8.610632 6.916155 4.862342 46 H 4.567011 5.222685 6.218384 4.615560 3.712668 47 H 8.302760 8.732968 10.430683 8.659032 6.875661 48 H 7.045933 7.519674 8.582956 6.977691 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823785 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771547 4.309854 6.820043 4.534118 4.997560 22 C 6.660713 7.300262 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804680 1.470268 9.270598 9.173230 25 C 4.905296 4.346994 7.245178 5.578938 5.080785 26 C 9.131359 9.162629 2.511249 10.497059 10.527950 27 C 8.120311 7.586619 2.481812 9.422037 8.958019 28 C 10.327246 10.157321 3.780532 11.685492 11.535636 29 C 9.441325 8.755234 3.761825 10.726023 10.116296 30 C 10.472345 9.980835 4.273641 11.795667 11.354929 31 C 11.817822 11.198607 5.702537 13.126727 12.563008 32 H 2.737932 3.852546 4.308252 3.967818 4.819379 33 H 4.139407 4.492945 3.621668 5.471772 5.749705 34 H 2.893094 4.124677 4.785616 4.170444 5.119591 35 H 4.558654 3.845914 4.093758 5.577872 4.996516 36 H 3.360824 3.004089 5.346320 4.142323 3.846126 37 H 4.537181 4.632409 4.297351 5.498526 5.576799 38 H 4.024717 2.906759 4.932449 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702276 4.801587 7.094381 4.392817 5.368619 43 H 7.579189 8.339884 2.219944 8.920464 9.591682 44 H 5.792392 4.898231 7.949034 6.362538 5.538818 45 H 9.254309 9.553978 2.745192 10.622561 10.893551 46 H 7.358392 6.627595 2.668642 8.615043 7.987261 47 H 11.258206 11.187091 4.656342 12.625292 12.564217 48 H 9.781283 8.837848 4.629392 11.011241 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073539 8.852810 0.000000 24 C 7.807987 2.539193 9.807577 0.000000 25 C 2.089958 7.664446 5.631891 7.932267 0.000000 26 C 8.857059 3.028821 11.109147 1.403415 9.055280 27 C 7.962208 3.776221 9.767654 1.402980 7.730306 28 C 9.890745 4.412160 12.213930 2.425587 9.874990 29 C 9.095128 4.958601 11.002266 2.426154 8.670731 30 C 10.003705 5.219998 12.171351 2.803583 9.704494 31 C 11.227629 6.625271 13.442003 4.232498 10.777973 32 H 4.949322 4.213000 4.839759 5.688345 6.038054 33 H 3.201250 3.825265 6.132860 4.645023 3.870572 34 H 2.647806 4.607901 5.110945 6.047211 4.137263 35 H 6.405305 4.866558 5.734302 4.896562 6.523022 36 H 6.152446 5.780684 4.321940 6.396366 6.579983 37 H 7.008546 4.632702 5.936068 5.357788 7.591882 38 H 3.678723 5.670398 5.129835 5.621454 3.142204 39 H 4.691803 7.284386 3.373665 7.428690 4.286343 40 H 5.045824 8.512331 2.162479 9.984706 6.327355 41 H 5.781860 9.438572 2.145062 9.846775 5.547306 42 H 1.081159 6.943681 5.168481 8.197916 3.149534 43 H 7.613171 1.080622 9.823963 2.948922 8.471219 44 H 3.135538 8.483210 6.223125 8.494793 1.081424 45 H 9.016636 2.732670 11.352779 2.165017 9.442258 46 H 7.353219 4.039888 8.862668 2.146716 7.013991 47 H 10.746620 5.072576 13.204201 3.408813 10.791508 48 H 9.416180 5.900276 11.155525 3.409578 8.763940 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809073 6.140965 8.076901 7.520175 8.393514 33 H 5.727317 4.951716 6.827946 6.189560 7.032404 34 H 7.076064 6.504471 8.294649 7.811327 8.625091 35 H 6.233211 4.686445 7.173816 5.873125 7.024613 36 H 7.689883 6.364715 8.749183 7.605098 8.717526 37 H 6.515947 5.551635 7.614031 6.803220 7.744573 38 H 6.946678 5.273873 7.800524 6.349324 7.545189 39 H 8.816281 7.031297 9.703131 8.107491 9.392803 40 H 11.152202 10.244752 12.389576 11.576156 12.589713 41 H 11.226821 9.501253 12.161817 10.581836 11.873461 42 H 9.178205 8.513797 10.292378 9.702682 10.536468 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616573 8.142253 10.323964 8.960380 10.027078 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349498 3.256750 0.000000 34 H 9.985993 2.608695 1.779507 0.000000 35 H 8.266601 3.059483 4.256096 4.744455 0.000000 36 H 9.996930 2.498634 4.714383 4.530201 1.776284 37 H 9.054082 2.475975 4.852738 4.878190 1.774342 38 H 8.712008 4.034416 2.594931 3.459951 3.484897 39 H 10.541855 4.311104 4.529482 4.582908 3.539240 40 H 13.947519 4.494090 6.149526 4.651346 6.448843 41 H 13.018721 5.798431 6.603175 6.119732 5.557040 42 H 11.806643 4.913067 3.585197 2.548467 6.841001 43 H 6.636062 5.145941 4.666832 5.390124 5.922845 44 H 11.003014 6.969290 4.764968 5.189423 7.118214 45 H 4.581693 6.841631 5.921478 7.089545 6.700841 46 H 4.598290 5.573136 4.474273 6.004371 3.824959 47 H 2.675034 8.954896 7.711455 9.130698 8.194653 48 H 2.675932 8.049135 6.686484 8.339376 6.087653 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946962 6.144647 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419384 7.185852 4.509528 5.359273 4.685729 43 H 6.815901 5.592976 6.665699 8.345521 9.351617 44 H 7.263752 8.337790 3.666704 4.672423 7.145983 45 H 8.002530 6.731871 7.467792 9.319662 11.188631 46 H 5.531359 4.935376 4.372003 6.015886 9.490358 47 H 9.736087 8.529790 8.827677 10.759601 13.291316 48 H 7.849312 7.213667 6.441267 8.084037 11.919381 41 42 43 44 45 41 H 0.000000 42 H 6.242436 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816739 4.166479 9.292101 0.000000 45 H 11.664037 9.214910 2.259816 10.086309 0.000000 46 H 8.483743 7.969126 4.792887 7.401112 4.297256 47 H 13.212228 11.100648 4.707230 11.247413 2.453508 48 H 10.526889 10.113267 6.344818 8.934385 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740139 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892451502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3497 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2424 764. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 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 0.000000531 -0.000002827 -0.000001903 2 9 0.000000378 -0.000001857 -0.000000370 3 9 -0.000000312 0.000001221 0.000000237 4 8 -0.000000127 0.000001273 0.000000448 5 7 -0.000000099 -0.000000535 0.000002467 6 7 0.000000008 -0.000000547 -0.000001132 7 7 0.000000158 0.000000419 0.000003056 8 7 0.000000161 -0.000000902 0.000004675 9 7 -0.000000434 0.000001866 -0.000000501 10 6 -0.000000060 0.000000011 0.000000283 11 6 0.000000111 -0.000000288 -0.000001346 12 6 0.000000206 -0.000001143 0.000001049 13 6 -0.000000141 0.000000393 0.000000116 14 6 -0.000000135 0.000000881 -0.000002337 15 6 0.000000209 -0.000000522 -0.000001401 16 6 0.000000211 -0.000000638 -0.000000036 17 6 -0.000000316 0.000001699 0.000000489 18 6 0.000000237 -0.000000972 -0.000001381 19 6 -0.000000085 -0.000000343 -0.000000178 20 6 -0.000000437 0.000001942 0.000000519 21 6 0.000000037 -0.000001472 0.000003364 22 6 0.000000495 -0.000002195 -0.000001594 23 6 -0.000000014 0.000000958 0.000000307 24 6 0.000000111 -0.000000439 -0.000001232 25 6 -0.000000261 -0.000000077 0.000004450 26 6 0.000000319 -0.000001099 -0.000001507 27 6 -0.000000172 0.000000926 -0.000000821 28 6 0.000000039 -0.000000556 -0.000001326 29 6 -0.000000203 0.000001514 -0.000000498 30 6 -0.000000116 0.000000796 -0.000000880 31 6 -0.000000144 0.000001422 -0.000000713 32 1 0.000000265 -0.000001170 -0.000001634 33 1 0.000000167 -0.000001189 0.000001193 34 1 0.000000296 -0.000001998 0.000000864 35 1 -0.000000266 0.000001691 -0.000001987 36 1 -0.000000178 0.000001303 -0.000002289 37 1 -0.000000017 0.000000567 -0.000003375 38 1 -0.000000277 0.000001387 0.000001461 39 1 -0.000000462 0.000002450 0.000000694 40 1 0.000000262 -0.000001155 -0.000000241 41 1 -0.000000570 0.000002985 0.000000738 42 1 0.000000312 -0.000002390 0.000003109 43 1 0.000000663 -0.000003155 -0.000001854 44 1 -0.000000332 0.000001028 0.000005157 45 1 0.000000450 -0.000002194 -0.000001759 46 1 -0.000000254 0.000001492 -0.000000609 47 1 0.000000260 -0.000001130 -0.000001467 48 1 -0.000000473 0.000002569 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000054 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= -7.73D-12 DEPred=-5.87D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.11431638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 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0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 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0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.857716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718932 2.571740 2 9 0 -3.568844 -1.114890 1.743970 3 9 0 -7.012108 -1.112382 -1.424102 4 8 0 -0.871093 0.270640 -1.266929 5 7 0 -2.118270 2.042417 0.710906 6 7 0 1.546826 -1.022795 0.238434 7 7 0 -1.809882 2.736473 -0.406704 8 7 0 -3.471603 3.764259 0.718484 9 7 0 8.643727 0.965802 -1.664684 10 6 0 -1.558203 -0.216456 -0.142136 11 6 0 -0.888697 -1.568562 0.262964 12 6 0 -1.428097 0.804232 1.013357 13 6 0 -3.036804 -0.461673 -0.473979 14 6 0 -0.805890 -2.525802 -0.929206 15 6 0 0.475542 -1.388855 0.874219 16 6 0 -3.968697 -0.894949 0.470478 17 6 0 -3.518002 -0.261939 -1.770238 18 6 0 2.648912 -0.973422 1.062964 19 6 0 -5.305002 -1.120585 0.183571 20 6 0 -4.850689 -0.475110 -2.109724 21 6 0 -3.110381 2.667009 1.365014 22 6 0 2.401550 -1.319418 2.369137 23 6 0 -5.723641 -0.901302 -1.120663 24 6 0 3.943679 -0.566210 0.497769 25 6 0 -2.651693 3.756998 -0.358195 26 6 0 5.123769 -0.594117 1.256837 27 6 0 4.009837 -0.135997 -0.835982 28 6 0 6.332515 -0.201080 0.706614 29 6 0 5.213806 0.258753 -1.397604 30 6 0 6.385053 0.229428 -0.627723 31 6 0 7.630029 0.635249 -1.199688 32 1 0 -1.532171 -2.011894 1.029102 33 1 0 -0.368574 1.026923 1.163442 34 1 0 -1.846983 0.412228 1.940038 35 1 0 -0.149317 -2.116053 -1.698039 36 1 0 -1.796399 -2.689574 -1.361316 37 1 0 -0.407149 -3.491231 -0.606849 38 1 0 -1.060921 1.227239 -1.329386 39 1 0 -2.812349 0.062997 -2.526409 40 1 0 -5.990985 -1.455139 0.952525 41 1 0 -5.211072 -0.316712 -3.119868 42 1 0 -3.525335 2.297340 2.292410 43 1 0 3.084628 -1.357205 3.205629 44 1 0 -2.664927 4.518227 -1.126201 45 1 0 5.105331 -0.931561 2.287849 46 1 0 3.098920 -0.115225 -1.423529 47 1 0 7.238910 -0.227557 1.301992 48 1 0 5.253855 0.591231 -2.429514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617013 4.273531 6.296786 0.000000 5 N 5.082197 3.624910 6.201666 2.933679 0.000000 6 N 2.562474 5.333404 8.719369 3.128165 4.801216 7 N 5.938603 4.748931 6.550720 2.775183 1.351247 8 N 7.163036 4.986699 6.395895 4.786427 2.190047 9 N 9.353605 12.848934 15.794996 9.548469 11.073532 10 C 3.865665 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095543 6.367923 2.392393 3.840790 12 C 3.678644 2.966417 6.387159 2.407213 1.449454 13 C 5.018517 2.372564 4.138744 2.419783 2.918582 14 C 3.914555 4.095175 6.384342 2.817516 5.028015 15 C 1.750722 4.145912 7.837323 3.025205 4.304434 16 C 5.229346 1.352789 3.591526 3.737958 3.479943 17 C 6.259274 3.616596 3.612733 2.746468 3.664066 18 C 2.538467 6.256539 9.976980 4.400742 5.652013 19 C 6.534989 2.334336 2.344971 4.868162 4.520832 20 C 7.403644 4.111375 2.355404 4.135653 4.664763 21 C 5.965192 3.828388 6.106262 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143875 5.872004 23 C 7.496051 3.590946 1.340439 4.994203 5.001882 24 C 3.979873 7.634925 11.136479 5.195816 6.602847 25 C 7.080363 5.384753 6.622706 4.018834 2.089811 26 C 4.705028 8.721814 12.439274 6.561674 7.726350 27 C 4.975407 8.065408 11.080726 4.916762 6.685211 28 C 6.079800 9.997404 13.544349 7.483940 8.743516 29 C 6.293332 9.428220 12.302589 6.086314 7.834961 30 C 6.767834 10.320475 13.487720 7.284363 8.796895 31 C 8.192771 11.710802 14.747771 8.509203 10.032937 32 H 2.768926 2.337453 6.071000 3.304352 4.108794 33 H 3.281897 3.894369 7.443693 2.594454 2.073030 34 H 3.417213 2.309835 6.349833 3.355152 2.059582 35 H 4.381183 4.954081 6.941203 2.530439 5.193521 36 H 4.784089 3.906916 5.449321 3.102897 5.175852 37 H 3.818371 4.601050 7.067695 3.847418 5.940174 38 H 5.212740 4.606600 6.395266 0.977250 2.438298 39 H 6.468843 4.493978 4.498285 2.323334 3.857468 40 H 6.936274 2.570782 2.609316 5.841026 5.223906 41 H 8.359243 5.195278 2.598546 4.755395 5.459463 42 H 5.871457 3.456298 6.131578 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188811 6.697106 44 H 8.014257 6.386467 7.119725 4.612986 3.131044 45 H 4.436514 8.693143 12.674526 7.056867 7.969423 46 H 4.904956 7.449259 10.160079 3.991794 6.035752 47 H 6.779534 10.853122 14.536369 8.521719 9.646708 48 H 7.116724 9.908019 12.424452 6.242546 8.143489 6 7 8 9 10 6 N 0.000000 7 N 5.080923 0.000000 8 N 6.952047 2.254708 0.000000 9 N 7.611989 10.676878 12.660650 0.000000 10 C 3.230514 2.975421 4.499762 10.382449 0.000000 11 C 2.496044 4.453130 5.942885 10.050171 1.562221 12 C 3.576128 2.428144 3.608964 10.423034 1.547222 13 C 4.672478 3.426076 4.412427 11.827521 1.535093 14 C 3.026166 5.382615 7.027501 10.100865 2.553141 15 C 1.298411 4.886947 6.492980 8.871847 2.558049 16 C 5.521882 4.314760 4.692209 12.926505 2.578009 17 C 5.501467 3.710441 4.733514 12.223999 2.548253 18 C 1.377274 5.983652 7.747580 6.865745 4.441293 19 C 6.852745 5.238433 5.244919 14.224489 3.868079 20 C 6.836811 4.739309 5.279478 13.578422 3.844316 21 C 6.047595 2.198888 1.323797 12.256926 3.604876 22 C 2.314830 6.472380 7.941180 7.775521 4.816914 23 C 7.397404 5.390793 5.497417 14.498389 4.333290 24 C 2.453697 6.695465 8.589999 5.395712 5.550001 25 C 6.389831 1.323809 1.353345 11.708296 4.126832 26 C 3.743719 7.869924 9.652237 4.833087 6.837288 27 C 2.829701 6.504191 8.579062 4.834629 5.611682 28 C 4.878241 8.727389 10.575670 3.510893 7.936249 29 C 4.214941 7.513533 9.602225 3.512208 6.903777 30 C 5.072153 8.572694 10.557508 2.592130 7.970566 31 C 6.467045 9.703396 11.692575 1.163215 9.288026 32 H 3.329218 4.968465 6.100968 10.939472 2.143846 33 H 2.953936 2.732268 4.161704 9.445824 2.160034 34 H 4.058655 3.303133 3.920165 11.106550 2.194103 35 H 2.796791 5.288859 7.173230 9.317541 2.830947 36 H 4.063804 5.509397 6.984543 11.065714 2.767571 37 H 3.259708 6.386863 7.986834 10.144088 3.502147 38 H 3.784317 1.920956 4.054828 9.713957 1.934194 39 H 5.275007 3.556060 4.966214 11.523858 2.708456 40 H 7.583893 6.074433 5.800360 15.062720 4.730980 41 H 7.579309 5.315194 5.866261 13.989920 4.713850 42 H 6.400697 3.228131 2.152203 12.865366 4.014448 43 H 3.358708 7.332352 8.683286 7.747250 5.836500 44 H 7.092532 2.103195 2.149897 11.865721 4.960892 45 H 4.107480 8.278602 9.903404 5.634070 7.128737 46 H 2.448428 5.767361 7.925300 5.654349 4.831253 47 H 5.844945 9.673972 11.445093 3.492675 8.914865 48 H 4.844078 7.654424 9.803653 3.495210 7.231085 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073246 0.000000 15 C 1.505682 2.907375 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823891 4.489790 17 C 3.571332 3.640443 1.397044 3.631524 4.920517 18 C 3.675442 4.447979 5.911975 4.279519 2.220754 19 C 4.439678 4.407251 2.451788 4.843028 5.827835 20 C 4.745804 4.806713 2.442544 4.686081 6.173134 21 C 4.908203 2.534498 3.629870 6.126941 5.435969 22 C 3.914558 4.584127 6.196348 4.756269 2.439079 23 C 5.073100 5.090637 2.798315 5.182657 6.530478 24 C 4.940821 5.567757 7.048572 5.332416 3.584192 25 C 5.644075 3.478099 4.237794 6.573175 6.146401 26 C 6.171473 6.703850 8.343154 6.608407 4.731175 27 C 5.220687 5.820242 7.063445 5.376903 4.121369 28 C 7.362931 7.831465 9.447002 7.683558 5.978548 29 C 6.583093 7.086971 8.333346 6.649051 5.506989 30 C 7.545432 8.004302 9.448420 7.706610 6.308485 31 C 8.919912 9.326080 10.747614 9.012776 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796057 1.093026 3.466485 4.146357 2.575299 34 H 2.766662 1.089895 2.829638 4.236561 3.126338 35 H 2.166094 4.185094 3.545825 1.090911 2.745137 36 H 2.172297 4.240448 2.699910 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408775 2.736468 3.782923 3.749739 39 H 3.760721 3.872406 2.130287 3.644011 4.947967 40 H 5.149922 5.091995 3.427693 5.618936 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100560 2.874675 3.937476 6.406004 5.621949 43 H 4.948866 5.462834 7.198155 5.796431 3.499115 44 H 6.491054 4.461078 5.036178 7.287879 6.982682 45 H 6.358798 6.879170 8.610624 6.916182 4.862346 46 H 4.567005 5.222805 6.218422 4.615493 3.712666 47 H 8.302763 8.732977 10.430684 8.659040 6.875663 48 H 7.045928 7.519788 8.582992 6.977631 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644543 6.823787 0.000000 19 C 1.385258 2.783524 8.003734 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771531 4.309837 6.820076 4.534097 4.997538 22 C 6.660715 7.300259 1.373678 8.012938 8.565513 23 C 2.368881 2.386540 8.652923 1.387216 1.386336 24 C 7.919249 7.804686 1.470268 9.270607 9.173234 25 C 4.905284 4.346978 7.245204 5.578922 5.080766 26 C 9.131364 9.162627 2.511250 10.497064 10.527949 27 C 8.120336 7.586637 2.481812 9.422056 8.958032 28 C 10.327255 10.157322 3.780533 11.685499 11.535636 29 C 9.441352 8.755253 3.761825 10.726044 10.116310 30 C 10.472364 9.980846 4.273642 11.795683 11.354937 31 C 11.817843 11.198619 5.702538 13.126744 12.563016 32 H 2.737934 3.852554 4.308251 3.967822 4.819387 33 H 4.139406 4.492944 3.621698 5.471770 5.749702 34 H 2.893093 4.124676 4.785641 4.170442 5.119589 35 H 4.558643 3.845906 4.093755 5.577858 4.996506 36 H 3.360808 3.004089 5.346317 4.142306 3.846122 37 H 4.537173 4.632408 4.297342 5.498518 5.576797 38 H 4.024718 2.906759 4.932455 5.080703 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702258 4.801569 7.094417 4.392792 5.368596 43 H 7.579191 8.339880 2.219944 8.920467 9.591680 44 H 5.792381 4.898215 7.949059 6.362523 5.538799 45 H 9.254305 9.553970 2.745194 10.622559 10.893545 46 H 7.358426 6.627623 2.668642 8.615070 7.987281 47 H 11.258209 11.187088 4.656342 12.625296 12.564214 48 H 9.781317 8.837875 4.629392 11.011267 10.165685 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073515 8.852810 0.000000 24 C 7.808046 2.539194 9.807583 0.000000 25 C 2.089957 7.664438 5.631872 7.932323 0.000000 26 C 8.857080 3.028821 11.109148 1.403416 9.055294 27 C 7.962332 3.776224 9.767668 1.402980 7.730438 28 C 9.890790 4.412160 12.213933 2.425587 9.875029 29 C 9.095265 4.958604 11.002281 2.426154 8.670880 30 C 10.003803 5.220000 12.171360 2.803584 9.704596 31 C 11.227741 6.625273 13.442014 4.232498 10.778091 32 H 4.949314 4.213001 4.839765 5.688343 6.038049 33 H 3.201253 3.825259 6.132857 4.645075 3.870571 34 H 2.647804 4.607901 5.110942 6.047252 4.137260 35 H 6.405301 4.866567 5.734289 4.896550 6.523021 36 H 6.152431 5.780690 4.321928 6.396356 6.579975 37 H 7.008540 4.632716 5.936062 5.357764 7.591880 38 H 3.678725 5.670383 5.129835 5.621475 3.142205 39 H 4.691788 7.284380 3.373665 7.428693 4.286328 40 H 5.045803 8.512335 2.162480 9.984716 6.327340 41 H 5.781838 9.438570 2.145062 9.846777 5.547285 42 H 1.081159 6.943687 5.168454 8.197977 3.149533 43 H 7.613167 1.080622 9.823964 2.948923 8.471205 44 H 3.135537 8.483200 6.223107 8.494849 1.081424 45 H 9.016610 2.732668 11.352775 2.165018 9.442222 46 H 7.353381 4.039891 8.862687 2.146716 7.014171 47 H 10.746641 5.072575 13.204201 3.408813 10.791521 48 H 9.416356 5.900278 11.155545 3.409577 8.764140 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140960 8.076901 7.520169 8.393511 33 H 5.727331 4.951824 6.827977 6.189669 7.032478 34 H 7.076078 6.504551 8.294678 7.811412 8.625151 35 H 6.233219 4.686399 7.173816 5.873079 7.024589 36 H 7.689889 6.364677 8.749182 7.605059 8.717505 37 H 6.515954 5.551565 7.614024 6.803147 7.744531 38 H 6.946674 5.273941 7.800532 6.349395 7.545230 39 H 8.816276 7.031314 9.703129 8.107508 9.392812 40 H 11.152207 10.244772 12.389584 11.576177 12.589729 41 H 11.226818 9.501261 12.161815 10.581845 11.873465 42 H 9.178232 8.513917 10.292428 9.702815 10.536566 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616586 8.142390 10.324003 8.960537 10.027184 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793916 0.000000 33 H 8.349577 3.256749 0.000000 34 H 9.986059 2.608692 1.779508 0.000000 35 H 8.266574 3.059483 4.256107 4.744458 0.000000 36 H 9.996905 2.498633 4.714387 4.530195 1.776284 37 H 9.054034 2.475975 4.852746 4.878191 1.774341 38 H 8.712054 4.034418 2.594931 3.459953 3.484900 39 H 10.541865 4.311112 4.529481 4.582907 3.539237 40 H 13.947536 4.494092 6.149523 4.651343 6.448828 41 H 13.018725 5.798440 6.603173 6.119729 5.557031 42 H 11.806754 4.913058 3.585201 2.548466 6.840995 43 H 6.636065 5.145942 4.666819 5.390121 5.922855 44 H 11.003138 6.969286 4.764967 5.189421 7.118214 45 H 4.581693 6.841637 5.921451 7.089529 6.700870 46 H 4.598290 5.573128 4.474420 6.004477 3.824881 47 H 2.675035 8.954897 7.711467 9.130711 8.194663 48 H 2.675932 8.049127 6.686619 8.339481 6.087587 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818033 0.000000 39 H 3.156936 4.701301 2.419881 0.000000 40 H 4.946943 6.144635 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500049 4.299845 42 H 6.419365 7.185843 4.509530 5.359258 4.685703 43 H 6.815909 5.592992 6.665681 8.345512 9.351622 44 H 7.263747 8.337788 3.666705 4.672408 7.145969 45 H 8.002555 6.731911 7.467763 9.319651 11.188631 46 H 5.531301 4.935271 4.372110 6.015913 9.490383 47 H 9.736095 8.529798 8.827671 10.759595 13.291320 48 H 7.849256 7.213569 6.441366 8.084063 11.919407 41 42 43 44 45 41 H 0.000000 42 H 6.242413 0.000000 43 H 10.483949 7.607975 0.000000 44 H 5.816717 4.166479 9.292085 0.000000 45 H 11.664031 9.214891 2.259808 10.086270 0.000000 46 H 8.483757 7.969280 4.792893 7.401298 4.297257 47 H 13.212223 11.100675 4.707228 11.247425 2.453507 48 H 10.526902 10.113435 6.344823 8.934598 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740151 0.0625197 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3883164571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000002210 -0.000001566 2 9 0.000000320 -0.000001927 -0.000000379 3 9 -0.000000095 0.000001222 0.000000304 4 8 -0.000000439 0.000001178 0.000000673 5 7 0.000000496 -0.000001346 0.000002639 6 7 0.000000134 0.000000331 -0.000001347 7 7 -0.000000722 0.000000259 0.000003428 8 7 -0.000000144 -0.000000700 0.000004177 9 7 -0.000000170 0.000001961 -0.000000582 10 6 0.000000045 0.000000182 -0.000000064 11 6 0.000000075 -0.000000339 -0.000001278 12 6 0.000000103 -0.000001022 0.000001340 13 6 0.000000055 0.000000342 0.000000343 14 6 -0.000000046 0.000000924 -0.000002237 15 6 0.000000204 -0.000001506 -0.000001479 16 6 -0.000000027 -0.000000544 -0.000000180 17 6 -0.000000338 0.000001613 0.000000439 18 6 0.000000226 -0.000001104 -0.000001382 19 6 0.000000299 -0.000000374 0.000000125 20 6 -0.000000254 0.000002034 0.000000481 21 6 0.000000368 -0.000001424 0.000003337 22 6 0.000000435 -0.000002605 -0.000001862 23 6 -0.000000465 0.000000934 0.000000134 24 6 0.000000080 -0.000000376 -0.000001201 25 6 -0.000000069 0.000000853 0.000004295 26 6 0.000000137 -0.000001228 -0.000001384 27 6 -0.000000093 0.000000949 -0.000000714 28 6 0.000000335 -0.000000558 -0.000001234 29 6 -0.000000378 0.000001575 -0.000000815 30 6 -0.000000190 0.000000752 -0.000000784 31 6 -0.000000354 0.000001380 -0.000000654 32 1 0.000000214 -0.000000987 -0.000001712 33 1 0.000000219 -0.000001227 0.000001195 34 1 0.000000434 -0.000002092 0.000000843 35 1 -0.000000225 0.000001686 -0.000002089 36 1 -0.000000176 0.000001298 -0.000002306 37 1 -0.000000004 0.000000599 -0.000003342 38 1 -0.000000286 0.000001110 0.000001640 39 1 -0.000000483 0.000002452 0.000000636 40 1 0.000000148 -0.000001140 -0.000000317 41 1 -0.000000559 0.000002980 0.000000732 42 1 0.000000437 -0.000002544 0.000003031 43 1 0.000000583 -0.000003199 -0.000001837 44 1 -0.000000330 0.000001047 0.000005137 45 1 0.000000453 -0.000002179 -0.000001842 46 1 -0.000000264 0.000001516 -0.000000585 47 1 0.000000224 -0.000001136 -0.000001507 48 1 -0.000000439 0.000002589 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005137 RMS 0.000001407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000097 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.64D-11 DEPred=-1.86D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.25205053D-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: 0.37391 0.62609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79315 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 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1.98156 0.00000 0.00000 -0.00000 0.00000 1.98156 A37 2.10876 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A38 2.19251 -0.00000 -0.00000 0.00000 -0.00000 2.19251 A39 2.08303 0.00000 -0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 -0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 -0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 -0.00000 0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 -0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 -0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 0.00000 2.07217 A66 2.00264 -0.00000 -0.00000 0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10118 0.00000 -0.00000 0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 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0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D26 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D28 -0.00812 0.00000 0.00000 -0.00000 0.00000 -0.00812 D29 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91719 0.00000 0.00001 0.00000 0.00001 -0.91718 D31 1.25162 0.00000 0.00001 0.00000 0.00001 1.25162 D32 -2.98317 0.00000 0.00001 0.00000 0.00001 -2.98316 D33 -2.98741 0.00000 0.00001 0.00000 0.00001 -2.98740 D34 -0.81860 0.00000 0.00001 0.00000 0.00001 -0.81859 D35 1.22980 0.00000 0.00001 0.00000 0.00001 1.22980 D36 1.17901 -0.00000 0.00001 0.00000 0.00001 1.17901 D37 -2.93537 -0.00000 0.00001 0.00000 0.00001 -2.93536 D38 -0.88697 -0.00000 0.00001 0.00000 0.00001 -0.88697 D39 1.15990 -0.00000 -0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 -0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 -0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 -0.00000 -0.00000 -0.00000 -3.07259 D43 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-0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.246866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571737 2 9 0 -3.568843 -1.114871 1.743981 3 9 0 -7.012118 -1.112371 -1.424078 4 8 0 -0.871095 0.270611 -1.266943 5 7 0 -2.118244 2.042417 0.710882 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809858 2.736459 -0.406737 8 7 0 -3.471555 3.764277 0.718454 9 7 0 8.643704 0.965871 -1.664660 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262966 12 6 0 -1.428082 0.804228 1.013341 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805901 -2.525825 -0.929196 15 6 0 0.475537 -1.388872 0.874220 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518008 -0.261956 -1.770235 18 6 0 2.648906 -0.973436 1.062965 19 6 0 -5.305007 -1.120569 0.183588 20 6 0 -4.850697 -0.475121 -2.109715 21 6 0 -3.110342 2.667028 1.364992 22 6 0 2.401548 -1.319451 2.369134 23 6 0 -5.723649 -0.901296 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651654 3.756997 -0.358231 26 6 0 5.123768 -0.594159 1.256827 27 6 0 4.009817 -0.135939 -0.835960 28 6 0 6.332510 -0.201105 0.706609 29 6 0 5.213782 0.258828 -1.397577 30 6 0 6.385036 0.229463 -0.627710 31 6 0 7.630009 0.635302 -1.199669 32 1 0 -1.532180 -2.011898 1.029108 33 1 0 -0.368556 1.026911 1.163419 34 1 0 -1.846967 0.412235 1.940027 35 1 0 -0.149325 -2.116085 -1.698032 36 1 0 -1.796410 -2.689595 -1.361306 37 1 0 -0.407166 -3.491254 -0.606832 38 1 0 -1.060916 1.227211 -1.329407 39 1 0 -2.812356 0.062967 -2.526413 40 1 0 -5.990989 -1.455110 0.952549 41 1 0 -5.211083 -0.316731 -3.119859 42 1 0 -3.525293 2.297372 2.292394 43 1 0 3.084629 -1.357245 3.205624 44 1 0 -2.664884 4.518218 -1.126244 45 1 0 5.105338 -0.931651 2.287824 46 1 0 3.098893 -0.115137 -1.423496 47 1 0 7.238911 -0.227613 1.301976 48 1 0 5.253822 0.591351 -2.429473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082216 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801191 7 N 5.938623 4.748932 6.550724 2.775182 1.351247 8 N 7.163055 4.986708 6.395914 4.786428 2.190048 9 N 9.353604 12.848915 15.794991 9.548453 11.073467 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828397 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872008 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602814 25 C 7.080383 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561678 7.726340 27 C 4.975406 8.065388 11.080720 4.916740 6.685139 28 C 6.079799 9.997395 13.544347 7.483940 8.743493 29 C 6.293331 9.428199 12.302582 6.086290 7.834883 30 C 6.767833 10.320458 13.487716 7.284350 8.796841 31 C 8.192770 11.710784 14.747766 8.509189 10.032877 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594455 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906927 5.449329 3.102891 5.175855 37 H 3.818354 4.601056 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456307 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697113 44 H 8.014277 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693144 12.674527 7.056880 7.969440 46 H 4.904955 7.449233 10.160070 3.991756 6.035654 47 H 6.779534 10.853116 14.536368 8.521724 9.646698 48 H 7.116723 9.907993 12.424443 6.242513 8.143389 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676811 12.660561 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422988 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578010 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441288 19 C 6.852741 5.238436 5.244934 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047569 2.198887 1.323798 12.256848 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397401 5.390797 5.497435 14.498382 4.333290 24 C 2.453697 6.695434 8.589959 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708213 4.126834 26 C 3.743718 7.869919 9.652222 4.833087 6.837286 27 C 2.829702 6.504115 8.578975 4.834629 5.611657 28 C 4.878240 8.727369 10.575637 3.510892 7.936243 29 C 4.214942 7.513450 9.602127 3.512208 6.903751 30 C 5.072153 8.572639 10.557437 2.592131 7.970550 31 C 6.467045 9.703333 11.692493 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732269 4.161703 9.445770 2.160033 34 H 4.058634 3.303134 3.920167 11.106505 2.194103 35 H 2.796799 5.288855 7.173233 9.317560 2.830948 36 H 4.063810 5.509396 6.984552 11.065732 2.767571 37 H 3.259723 6.386860 7.986839 10.144121 3.502147 38 H 3.784304 1.920953 4.054827 9.713925 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074436 5.800375 15.062708 4.730981 41 H 7.579307 5.315198 5.866279 13.989917 4.713850 42 H 6.400670 3.228130 2.152204 12.865288 4.014451 43 H 3.358708 7.332364 8.683291 7.747248 5.836505 44 H 7.092507 2.103195 2.149898 11.865632 4.960894 45 H 4.107477 8.278624 9.903422 5.634070 7.128744 46 H 2.448430 5.767254 7.925187 5.654349 4.831218 47 H 5.844944 9.673967 11.445076 3.492674 8.914864 48 H 4.844080 7.654314 9.803526 3.495211 7.231053 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173134 21 C 4.908206 2.534499 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567731 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146399 26 C 6.171472 6.703842 8.343152 6.608404 4.731174 27 C 5.220689 5.820186 7.063429 5.376930 4.121370 28 C 7.362930 7.831447 9.446998 7.683560 5.978547 29 C 6.583095 7.086913 8.333328 6.649079 5.506990 30 C 7.545432 8.004262 9.448408 7.706626 6.308485 31 C 8.919913 9.326036 10.747601 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358794 6.879183 8.610629 6.916166 4.862344 46 H 4.567009 5.222729 6.218398 4.615535 3.712667 47 H 8.302761 8.732970 10.430683 8.659036 6.875662 48 H 7.045931 7.519716 8.582969 6.977669 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820054 4.534111 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131360 9.162628 2.511249 10.497061 10.527949 27 C 8.120320 7.586626 2.481812 9.422044 8.958024 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441334 8.755241 3.761825 10.726030 10.116301 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126732 12.563011 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785625 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094394 4.392808 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538811 45 H 9.254307 9.553975 2.745193 10.622560 10.893549 46 H 7.358405 6.627606 2.668642 8.615053 7.987269 47 H 11.258206 11.187089 4.656342 12.625293 12.564216 48 H 9.781295 8.837858 4.629392 11.011250 10.165674 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808008 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631884 7.932286 0.000000 26 C 8.857065 3.028821 11.109148 1.403415 9.055283 27 C 7.962253 3.776222 9.767659 1.402980 7.730353 28 C 9.890759 4.412160 12.213931 2.425587 9.875002 29 C 9.095177 4.958602 11.002271 2.426154 8.670784 30 C 10.003739 5.219999 12.171354 2.803583 9.704529 31 C 11.227668 6.625271 13.442007 4.232498 10.778014 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645041 3.870572 34 H 2.647805 4.607901 5.110943 6.047225 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197937 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483206 6.223119 8.494812 1.081424 45 H 9.016624 2.732669 11.352777 2.165018 9.442243 46 H 7.353278 4.039889 8.862675 2.146716 7.014057 47 H 10.746625 5.072575 13.204200 3.408813 10.791509 48 H 9.416243 5.900277 11.155532 3.409577 8.764012 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809074 6.140963 8.076902 7.520173 8.393513 33 H 5.727321 4.951755 6.827956 6.189599 7.032430 34 H 7.076068 6.504500 8.294659 7.811358 8.625112 35 H 6.233215 4.686428 7.173817 5.873109 7.024605 36 H 7.689885 6.364701 8.749183 7.605084 8.717519 37 H 6.515950 5.551610 7.614029 6.803194 7.744558 38 H 6.946676 5.273898 7.800526 6.349350 7.545203 39 H 8.816279 7.031304 9.703130 8.107497 9.392806 40 H 11.152204 10.244759 12.389579 11.576164 12.589719 41 H 11.226820 9.501256 12.161816 10.581839 11.873463 42 H 9.178213 8.513840 10.292394 9.702730 10.536502 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616576 8.142302 10.323976 8.960435 10.027114 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349525 3.256750 0.000000 34 H 9.986016 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054065 2.475975 4.852740 4.878191 1.774342 38 H 8.712024 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806682 4.913064 3.585198 2.548467 6.840999 43 H 6.636063 5.145942 4.666827 5.390124 5.922849 44 H 11.003056 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841634 5.921466 7.089538 6.700852 46 H 4.598290 5.573133 4.474326 6.004410 3.824930 47 H 2.675034 8.954897 7.711457 9.130701 8.194657 48 H 2.675932 8.049132 6.686533 8.339414 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665693 8.345518 9.351618 44 H 7.263751 8.337789 3.666704 4.672417 7.145978 45 H 8.002540 6.731887 7.467780 9.319658 11.188631 46 H 5.531338 4.935337 4.372043 6.015896 9.490367 47 H 9.736090 8.529794 8.827673 10.759598 13.291317 48 H 7.849291 7.213631 6.441303 8.084047 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214901 2.259813 10.086292 0.000000 46 H 8.483748 7.969183 4.792889 7.401180 4.297256 47 H 13.212226 11.100656 4.707229 11.247414 2.453507 48 H 10.526894 10.113328 6.344820 8.934462 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889143678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3538 234. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000524 -0.000002594 -0.000001769 2 9 0.000000357 -0.000001886 -0.000000357 3 9 -0.000000234 0.000001220 0.000000261 4 8 -0.000000231 0.000001221 0.000000512 5 7 -0.000000003 -0.000000722 0.000002567 6 7 0.000000088 -0.000000226 -0.000001243 7 7 -0.000000120 0.000000328 0.000003187 8 7 -0.000000020 -0.000000900 0.000004636 9 7 -0.000000344 0.000001886 -0.000000532 10 6 -0.000000043 0.000000081 0.000000189 11 6 0.000000089 -0.000000329 -0.000001358 12 6 0.000000171 -0.000001080 0.000001179 13 6 -0.000000080 0.000000374 0.000000163 14 6 -0.000000100 0.000000897 -0.000002319 15 6 0.000000212 -0.000000883 -0.000001392 16 6 0.000000118 -0.000000598 -0.000000107 17 6 -0.000000308 0.000001668 0.000000493 18 6 0.000000227 -0.000001018 -0.000001396 19 6 0.000000051 -0.000000359 -0.000000073 20 6 -0.000000369 0.000001976 0.000000511 21 6 0.000000198 -0.000001522 0.000003361 22 6 0.000000465 -0.000002346 -0.000001675 23 6 -0.000000172 0.000000947 0.000000259 24 6 0.000000127 -0.000000410 -0.000001199 25 6 -0.000000100 0.000000245 0.000004301 26 6 0.000000234 -0.000001141 -0.000001457 27 6 -0.000000159 0.000000924 -0.000000784 28 6 0.000000125 -0.000000557 -0.000001269 29 6 -0.000000259 0.000001529 -0.000000625 30 6 -0.000000113 0.000000793 -0.000000868 31 6 -0.000000227 0.000001413 -0.000000684 32 1 0.000000248 -0.000001103 -0.000001653 33 1 0.000000187 -0.000001210 0.000001194 34 1 0.000000355 -0.000002027 0.000000833 35 1 -0.000000258 0.000001686 -0.000002013 36 1 -0.000000171 0.000001305 -0.000002289 37 1 -0.000000014 0.000000583 -0.000003359 38 1 -0.000000281 0.000001308 0.000001523 39 1 -0.000000473 0.000002452 0.000000674 40 1 0.000000224 -0.000001151 -0.000000271 41 1 -0.000000570 0.000002985 0.000000728 42 1 0.000000374 -0.000002415 0.000003022 43 1 0.000000630 -0.000003170 -0.000001854 44 1 -0.000000339 0.000001068 0.000005124 45 1 0.000000451 -0.000002178 -0.000001801 46 1 -0.000000259 0.000001496 -0.000000605 47 1 0.000000253 -0.000001128 -0.000001476 48 1 -0.000000463 0.000002569 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005124 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000017 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 2.27D-12 DEPred=-3.25D-11 R=-7.00D-02 Trust test=-7.00D-02 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.51568837D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72423 0.27577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 0.00000 1.89106 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.864603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718960 2.571737 2 9 0 -3.568843 -1.114876 1.743979 3 9 0 -7.012116 -1.112373 -1.424083 4 8 0 -0.871095 0.270618 -1.266940 5 7 0 -2.118249 2.042416 0.710888 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809863 2.736462 -0.406729 8 7 0 -3.471565 3.764273 0.718462 9 7 0 8.643709 0.965855 -1.664665 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568573 0.262965 12 6 0 -1.428085 0.804229 1.013344 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525820 -0.929199 15 6 0 0.475538 -1.388869 0.874219 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261952 -1.770236 18 6 0 2.648907 -0.973433 1.062964 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850695 -0.475118 -2.109717 21 6 0 -3.110349 2.667024 1.364998 22 6 0 2.401548 -1.319445 2.369134 23 6 0 -5.723647 -0.901297 -1.120650 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651662 3.756998 -0.358222 26 6 0 5.123767 -0.594146 1.256831 27 6 0 4.009822 -0.135955 -0.835966 28 6 0 6.332511 -0.201096 0.706611 29 6 0 5.213788 0.258808 -1.397584 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630013 0.635290 -1.199673 32 1 0 -1.532179 -2.011897 1.029106 33 1 0 -0.368559 1.026913 1.163424 34 1 0 -1.846970 0.412233 1.940029 35 1 0 -0.149324 -2.116078 -1.698035 36 1 0 -1.796408 -2.689590 -1.361309 37 1 0 -0.407162 -3.491249 -0.606837 38 1 0 -1.060917 1.227218 -1.329402 39 1 0 -2.812354 0.062974 -2.526412 40 1 0 -5.990989 -1.455117 0.952543 41 1 0 -5.211081 -0.316726 -3.119860 42 1 0 -3.525301 2.297365 2.292398 43 1 0 3.084628 -1.357238 3.205624 44 1 0 -2.664892 4.518221 -1.126233 45 1 0 5.105335 -0.931624 2.287832 46 1 0 3.098900 -0.115162 -1.423505 47 1 0 7.238909 -0.227594 1.301981 48 1 0 5.253831 0.591319 -2.429484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938618 4.748932 6.550724 2.775182 1.351247 8 N 7.163050 4.986707 6.395912 4.786428 2.190048 9 N 9.353604 12.848919 15.794992 9.548457 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828395 6.106276 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195813 6.602821 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561677 7.726339 27 C 4.975406 8.065393 11.080722 4.916746 6.685156 28 C 6.079800 9.997396 13.544348 7.483940 8.743495 29 C 6.293331 9.428204 12.302584 6.086297 7.834901 30 C 6.767833 10.320462 13.487717 7.284353 8.796852 31 C 8.192770 11.710788 14.747767 8.509192 10.032889 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281912 3.894370 7.443695 2.594454 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175855 37 H 3.818358 4.601055 7.067699 3.847416 5.940174 38 H 5.212752 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456306 6.131593 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697111 44 H 8.014272 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056877 7.969432 46 H 4.904955 7.449240 10.160073 3.991766 6.035679 47 H 6.779534 10.853117 14.536368 8.521722 9.646697 48 H 7.116723 9.908000 12.424446 6.242522 8.143414 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676826 12.660580 0.000000 10 C 3.230505 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422998 1.547222 13 C 4.672472 3.426077 4.412435 11.827510 1.535093 14 C 3.026173 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692219 12.926494 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747562 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224481 3.868080 20 C 6.836809 4.739312 5.279492 13.578417 3.844316 21 C 6.047573 2.198887 1.323798 12.256864 3.604878 22 C 2.314830 6.472386 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497432 14.498384 4.333290 24 C 2.453697 6.695441 8.589967 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708231 4.126834 26 C 3.743719 7.869917 9.652222 4.833087 6.837286 27 C 2.829702 6.504133 8.578996 4.834629 5.611663 28 C 4.878240 8.727371 10.575641 3.510892 7.936244 29 C 4.214942 7.513469 9.602150 3.512208 6.903758 30 C 5.072153 8.572651 10.557451 2.592131 7.970553 31 C 6.467045 9.703347 11.692511 1.163215 9.288012 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445782 2.160033 34 H 4.058637 3.303134 3.920167 11.106515 2.194103 35 H 2.796798 5.288856 7.173233 9.317556 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767572 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934193 39 H 5.275005 3.556063 4.966224 11.523853 2.708455 40 H 7.583890 6.074436 5.800373 15.062711 4.730981 41 H 7.579307 5.315197 5.866276 13.989918 4.713850 42 H 6.400675 3.228130 2.152204 12.865305 4.014450 43 H 3.358708 7.332361 8.683290 7.747249 5.836504 44 H 7.092512 2.103195 2.149898 11.865651 4.960894 45 H 4.107478 8.278615 9.903413 5.634070 7.128741 46 H 2.448429 5.767282 7.925216 5.654349 4.831227 47 H 5.844944 9.673965 11.445076 3.492674 8.914863 48 H 4.844079 7.654341 9.803557 3.495211 7.231061 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629878 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171472 6.703842 8.343152 6.608405 4.731174 27 C 5.220688 5.820199 7.063433 5.376923 4.121370 28 C 7.362930 7.831449 9.446998 7.683560 5.978547 29 C 6.583095 7.086926 8.333333 6.649072 5.506990 30 C 7.545432 8.004270 9.448411 7.706622 6.308485 31 C 8.919913 9.326045 10.747604 9.012790 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879177 8.610627 6.916171 4.862344 46 H 4.567008 5.222748 6.218404 4.615523 3.712667 47 H 8.302762 8.732969 10.430682 8.659038 6.875662 48 H 7.045930 7.519733 8.582975 6.977659 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820058 4.534109 4.997550 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905291 4.346986 7.245190 5.578932 5.080776 26 C 9.131360 9.162627 2.511249 10.497061 10.527949 27 C 8.120324 7.586629 2.481812 9.422047 8.958026 28 C 10.327250 10.157321 3.780532 11.685495 11.535635 29 C 9.441339 8.755244 3.761825 10.726034 10.116303 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702538 13.126735 12.563012 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785627 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392806 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949045 6.362532 5.538810 45 H 9.254306 9.553973 2.745193 10.622559 10.893547 46 H 7.358410 6.627611 2.668642 8.615057 7.987272 47 H 11.258206 11.187088 4.656342 12.625293 12.564215 48 H 9.781301 8.837863 4.629392 11.011255 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808015 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631883 7.932293 0.000000 26 C 8.857065 3.028821 11.109147 1.403415 9.055282 27 C 7.962272 3.776223 9.767662 1.402980 7.730374 28 C 9.890763 4.412160 12.213931 2.425587 9.875005 29 C 9.095198 4.958603 11.002273 2.426154 8.670807 30 C 10.003752 5.219999 12.171356 2.803583 9.704543 31 C 11.227683 6.625272 13.442009 4.232498 10.778030 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645048 3.870572 34 H 2.647805 4.607900 5.110944 6.047230 4.137262 35 H 6.405303 4.866563 5.734296 4.896557 6.523021 36 H 6.152439 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357776 7.591881 38 H 3.678724 5.670391 5.129835 5.621464 3.142204 39 H 4.691796 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168469 8.197945 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483205 6.223118 8.494820 1.081424 45 H 9.016616 2.732669 11.352776 2.165018 9.442233 46 H 7.353304 4.039890 8.862678 2.146716 7.014086 47 H 10.746625 5.072575 13.204200 3.408813 10.791508 48 H 9.416271 5.900277 11.155536 3.409578 8.764043 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727321 4.951771 6.827958 6.189616 7.032440 34 H 7.076068 6.504512 8.294661 7.811370 8.625120 35 H 6.233217 4.686421 7.173817 5.873101 7.024601 36 H 7.689887 6.364695 8.749184 7.605078 8.717515 37 H 6.515952 5.551598 7.614029 6.803181 7.744551 38 H 6.946674 5.273909 7.800526 6.349361 7.545209 39 H 8.816278 7.031306 9.703130 8.107500 9.392808 40 H 11.152204 10.244762 12.389580 11.576167 12.589721 41 H 11.226819 9.501257 12.161815 10.581841 11.873463 42 H 9.178214 8.513858 10.292399 9.702750 10.536515 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616575 8.142323 10.323979 8.960459 10.027129 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349536 3.256750 0.000000 34 H 9.986025 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530199 1.776284 37 H 9.054058 2.475975 4.852741 4.878191 1.774342 38 H 8.712031 4.034416 2.594931 3.459951 3.484898 39 H 10.541861 4.311108 4.529481 4.582908 3.539238 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018723 5.798435 6.603174 6.119731 5.557035 42 H 11.806697 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390123 5.922850 44 H 11.003074 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921459 7.089532 6.700858 46 H 4.598290 5.573131 4.474350 6.004427 3.824916 47 H 2.675034 8.954897 7.711456 9.130700 8.194660 48 H 2.675932 8.049130 6.686553 8.339430 6.087618 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359265 4.685718 43 H 6.815905 5.592983 6.665690 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002545 6.731895 7.467774 9.319655 11.188630 46 H 5.531328 4.935319 4.372061 6.015901 9.490372 47 H 9.736092 8.529797 8.827671 10.759597 13.291317 48 H 7.849282 7.213614 6.441319 8.084051 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292094 0.000000 45 H 11.664033 9.214894 2.259811 10.086282 0.000000 46 H 8.483751 7.969207 4.792890 7.401210 4.297257 47 H 13.212225 11.100656 4.707229 11.247412 2.453507 48 H 10.526896 10.113353 6.344822 8.934495 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887836275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2294 2160. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000527 -0.000002614 -0.000001780 2 9 0.000000364 -0.000001882 -0.000000336 3 9 -0.000000240 0.000001223 0.000000264 4 8 -0.000000230 0.000001222 0.000000505 5 7 -0.000000158 -0.000000638 0.000002667 6 7 0.000000143 -0.000000208 -0.000001253 7 7 -0.000000062 0.000000272 0.000003111 8 7 -0.000000054 -0.000000973 0.000004812 9 7 -0.000000410 0.000001882 -0.000000500 10 6 -0.000000064 0.000000063 0.000000209 11 6 0.000000052 -0.000000321 -0.000001383 12 6 0.000000183 -0.000001087 0.000001165 13 6 -0.000000099 0.000000372 0.000000128 14 6 -0.000000099 0.000000891 -0.000002327 15 6 0.000000218 -0.000000884 -0.000001346 16 6 0.000000098 -0.000000591 -0.000000160 17 6 -0.000000272 0.000001661 0.000000542 18 6 0.000000173 -0.000001011 -0.000001445 19 6 0.000000074 -0.000000349 -0.000000055 20 6 -0.000000373 0.000001970 0.000000512 21 6 0.000000246 -0.000001538 0.000003332 22 6 0.000000473 -0.000002355 -0.000001650 23 6 -0.000000169 0.000000947 0.000000265 24 6 0.000000179 -0.000000415 -0.000001171 25 6 -0.000000054 0.000000254 0.000004223 26 6 0.000000182 -0.000001168 -0.000001475 27 6 -0.000000204 0.000000919 -0.000000748 28 6 0.000000091 -0.000000626 -0.000001126 29 6 -0.000000377 0.000001552 -0.000000690 30 6 -0.000000200 0.000000773 -0.000000829 31 6 0.000000063 0.000001494 -0.000000816 32 1 0.000000256 -0.000001106 -0.000001645 33 1 0.000000194 -0.000001209 0.000001194 34 1 0.000000359 -0.000002023 0.000000822 35 1 -0.000000259 0.000001686 -0.000002007 36 1 -0.000000164 0.000001308 -0.000002286 37 1 -0.000000015 0.000000582 -0.000003355 38 1 -0.000000277 0.000001322 0.000001516 39 1 -0.000000477 0.000002444 0.000000673 40 1 0.000000219 -0.000001145 -0.000000277 41 1 -0.000000574 0.000002983 0.000000718 42 1 0.000000398 -0.000002380 0.000002965 43 1 0.000000631 -0.000003173 -0.000001856 44 1 -0.000000343 0.000001086 0.000005107 45 1 0.000000462 -0.000002197 -0.000001824 46 1 -0.000000254 0.000001519 -0.000000600 47 1 0.000000295 -0.000001141 -0.000001484 48 1 -0.000000449 0.000002610 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005107 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000040 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= 1.91D-11 DEPred=-2.86D-12 R=-6.67D+00 Trust test=-6.67D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.05686843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.682090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718999 2.571736 2 9 0 -3.568840 -1.114845 1.743995 3 9 0 -7.012129 -1.112362 -1.424049 4 8 0 -0.871098 0.270580 -1.266961 5 7 0 -2.118219 2.042417 0.710853 6 7 0 1.546809 -1.022804 0.238440 7 7 0 -1.809836 2.736443 -0.406778 8 7 0 -3.471509 3.764295 0.718420 9 7 0 8.643682 0.965942 -1.664632 10 6 0 -1.558200 -0.216483 -0.142151 11 6 0 -0.888710 -1.568590 0.262970 12 6 0 -1.428065 0.804226 1.013321 13 6 0 -3.036808 -0.461686 -0.473974 14 6 0 -0.805911 -2.525850 -0.929184 15 6 0 0.475532 -1.388889 0.874222 16 6 0 -3.968700 -0.894927 0.470501 17 6 0 -3.518014 -0.261977 -1.770233 18 6 0 2.648900 -0.973450 1.062966 19 6 0 -5.305011 -1.120550 0.183610 20 6 0 -4.850706 -0.475138 -2.109704 21 6 0 -3.110301 2.667049 1.364966 22 6 0 2.401546 -1.319482 2.369132 23 6 0 -5.723657 -0.901293 -1.120626 24 6 0 3.943661 -0.566211 0.497778 25 6 0 -2.651618 3.756993 -0.358274 26 6 0 5.123770 -0.594221 1.256813 27 6 0 4.009793 -0.135861 -0.835930 28 6 0 6.332509 -0.201149 0.706600 29 6 0 5.213754 0.258925 -1.397542 30 6 0 6.385020 0.229499 -0.627694 31 6 0 7.629989 0.635358 -1.199647 32 1 0 -1.532189 -2.011901 1.029115 33 1 0 -0.368536 1.026901 1.163390 34 1 0 -1.846948 0.412246 1.940013 35 1 0 -0.149332 -2.116121 -1.698023 36 1 0 -1.796421 -2.689617 -1.361294 37 1 0 -0.407183 -3.491278 -0.606810 38 1 0 -1.060912 1.227181 -1.329434 39 1 0 -2.812363 0.062930 -2.526418 40 1 0 -5.990993 -1.455076 0.952577 41 1 0 -5.211095 -0.316759 -3.119849 42 1 0 -3.525246 2.297409 2.292377 43 1 0 3.084628 -1.357279 3.205620 44 1 0 -2.664847 4.518206 -1.126296 45 1 0 5.105351 -0.931780 2.287788 46 1 0 3.098860 -0.115012 -1.423451 47 1 0 7.238919 -0.227706 1.301951 48 1 0 5.253784 0.591510 -2.429419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749937 4.678969 0.000000 4 O 4.617040 4.273532 6.296783 0.000000 5 N 5.082235 3.624913 6.201677 2.933678 0.000000 6 N 2.562475 5.333389 8.719365 3.128154 4.801165 7 N 5.938644 4.748930 6.550725 2.775180 1.351247 8 N 7.163073 4.986711 6.395932 4.786430 2.190048 9 N 9.353603 12.848895 15.794988 9.548440 11.073402 10 C 3.865685 2.899530 5.673729 1.405182 2.478683 11 C 2.834329 3.095548 6.367923 2.392393 3.840790 12 C 3.678679 2.966419 6.387163 2.407213 1.449454 13 C 5.018526 2.372564 4.138744 2.419781 2.918588 14 C 3.914535 4.095191 6.384354 2.817510 5.028015 15 C 1.750721 4.145907 7.837320 3.025213 4.304427 16 C 5.229349 1.352789 3.591526 3.737957 3.479948 17 C 6.259281 3.616596 3.612733 2.746464 3.664075 18 C 2.538467 6.256524 9.976975 4.400745 5.651979 19 C 6.534988 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135649 4.664773 21 C 5.965226 3.828400 6.106294 4.205251 1.342482 22 C 1.712682 6.006512 10.151276 5.143896 5.872012 23 C 7.496050 3.590946 1.340439 4.994200 5.001892 24 C 3.979873 7.634902 11.136473 5.195808 6.602782 25 C 7.080404 5.384760 6.622730 4.018836 2.089812 26 C 4.705028 8.721804 12.439274 6.561688 7.726340 27 C 4.975405 8.065364 11.080713 4.916714 6.685055 28 C 6.079799 9.997387 13.544348 7.483944 8.743478 29 C 6.293330 9.428174 12.302575 6.086264 7.834795 30 C 6.767832 10.320441 13.487712 7.284339 8.796786 31 C 8.192769 11.710765 14.747763 8.509176 10.032816 32 H 2.768923 2.337457 6.070990 3.304350 4.108798 33 H 3.281940 3.894371 7.443696 2.594454 2.073030 34 H 3.417241 2.309836 6.349838 3.355151 2.059583 35 H 4.381166 4.954096 6.941223 2.530435 5.193518 36 H 4.784074 3.906942 5.449338 3.102884 5.175857 37 H 3.818336 4.601065 7.067704 3.847414 5.940174 38 H 5.212773 4.606599 6.395264 0.977250 2.438294 39 H 6.468853 4.493978 4.498285 2.323330 3.857477 40 H 6.936272 2.570783 2.609314 5.841024 5.223914 41 H 8.359245 5.195278 2.598547 4.755390 5.459475 42 H 5.871484 3.456313 6.131616 4.880719 2.132127 43 H 2.447494 6.816434 11.110281 6.188835 6.697120 44 H 8.014299 6.386473 7.119748 4.612987 3.131046 45 H 4.436513 8.693148 12.674528 7.056901 7.969475 46 H 4.904953 7.449202 10.160060 3.991708 6.035534 47 H 6.779533 10.853114 14.536370 8.521735 9.646703 48 H 7.116722 9.907963 12.424435 6.242474 8.143271 6 7 8 9 10 6 N 0.000000 7 N 5.080877 0.000000 8 N 6.951993 2.254707 0.000000 9 N 7.611990 10.676746 12.660472 0.000000 10 C 3.230494 2.975419 4.499769 10.382412 0.000000 11 C 2.496045 4.453127 5.942890 10.050174 1.562221 12 C 3.576081 2.428145 3.608966 10.422939 1.547223 13 C 4.672465 3.426077 4.412446 11.827494 1.535093 14 C 3.026184 5.382610 7.027512 10.100906 2.553142 15 C 1.298411 4.886945 6.492973 8.871848 2.558050 16 C 5.521870 4.314760 4.692228 12.926477 2.578010 17 C 5.501460 3.710446 4.733542 12.223984 2.548252 18 C 1.377274 5.983626 7.747538 6.865744 4.441284 19 C 6.852736 5.238435 5.244946 14.224467 3.868080 20 C 6.836806 4.739314 5.279513 13.578413 3.844315 21 C 6.047541 2.198886 1.323798 12.256767 3.604883 22 C 2.314830 6.472398 7.941184 7.775518 4.816922 23 C 7.397399 5.390797 5.497451 14.498377 4.333290 24 C 2.453698 6.695407 8.589918 5.395712 5.549982 25 C 6.389782 1.323810 1.353345 11.708131 4.126837 26 C 3.743716 7.869927 9.652219 4.833087 6.837288 27 C 2.829705 6.504028 8.578875 4.834630 5.611629 28 C 4.878239 8.727362 10.575616 3.510892 7.936241 29 C 4.214944 7.513357 9.602016 3.512209 6.903723 30 C 5.072153 8.572586 10.557365 2.592131 7.970533 31 C 6.467045 9.703273 11.692411 1.163215 9.287990 32 H 3.329221 4.968465 6.100977 10.939478 2.143844 33 H 2.953873 2.732272 4.161702 9.445713 2.160033 34 H 4.058609 3.303134 3.920168 11.106456 2.194102 35 H 2.796807 5.288852 7.173237 9.317581 2.830948 36 H 4.063817 5.509393 6.984562 11.065753 2.767571 37 H 3.259739 6.386858 7.986843 10.144158 3.502147 38 H 3.784293 1.920951 4.054828 9.713894 1.934193 39 H 5.275002 3.556066 4.966241 11.523848 2.708454 40 H 7.583885 6.074434 5.800385 15.062696 4.730982 41 H 7.579306 5.315200 5.866299 13.989918 4.713849 42 H 6.400642 3.228129 2.152204 12.865206 4.014454 43 H 3.358708 7.332378 8.683295 7.747244 5.836510 44 H 7.092485 2.103195 2.149898 11.865547 4.960896 45 H 4.107472 8.278669 9.903462 5.634071 7.128757 46 H 2.448435 5.767124 7.925048 5.654350 4.831174 47 H 5.844942 9.673980 11.445079 3.492674 8.914868 48 H 4.844083 7.654185 9.803376 3.495211 7.231015 11 12 13 14 15 11 C 0.000000 12 C 2.546406 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073253 0.000000 15 C 1.505682 2.907367 3.874773 2.487378 0.000000 16 C 3.159625 3.104287 1.395763 3.823906 4.489787 17 C 3.571329 3.640446 1.397044 3.631526 4.920517 18 C 3.675442 4.447948 5.911968 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843044 5.827832 20 C 4.745802 4.806717 2.442544 4.686087 6.173133 21 C 4.908208 2.534499 3.629888 6.126952 5.435960 22 C 3.914557 4.584134 6.196350 4.756258 2.439078 23 C 5.073099 5.090642 2.798316 5.182669 6.530476 24 C 4.940821 5.567703 7.048558 5.332433 3.584192 25 C 5.644078 3.478101 4.237807 6.573179 6.146399 26 C 6.171469 6.703841 8.343153 6.608395 4.731172 27 C 5.220692 5.820120 7.063409 5.376964 4.121371 28 C 7.362928 7.831435 9.446996 7.683559 5.978546 29 C 6.583098 7.086845 8.333309 6.649113 5.506992 30 C 7.545433 8.004220 9.448397 7.706642 6.308485 31 C 8.919914 9.325990 10.747589 9.012813 7.719117 32 H 1.094335 2.818096 2.631790 2.150944 2.107862 33 H 2.796052 1.093026 3.466486 4.146347 2.575288 34 H 2.766660 1.089895 2.829639 4.236562 3.126325 35 H 2.166094 4.185088 3.545837 1.090911 2.745135 36 H 2.172297 4.240451 2.699921 1.093000 3.442557 37 H 2.164513 4.703018 4.013851 1.093143 2.718949 38 H 3.222070 2.408774 2.736466 3.782917 3.749744 39 H 3.760716 3.872409 2.130288 3.644007 4.947968 40 H 5.149926 5.091999 3.427693 5.618955 6.467338 41 H 5.629703 5.714106 3.427708 5.393027 7.031344 42 H 5.100564 2.874673 3.937495 6.406017 5.621937 43 H 4.948865 5.462846 7.198158 5.796418 3.499114 44 H 6.491056 4.461080 5.036189 7.287881 6.982680 45 H 6.358788 6.879208 8.610637 6.916140 4.862339 46 H 4.567015 5.222634 6.218369 4.615591 3.712670 47 H 8.302759 8.732972 10.430686 8.659025 6.875660 48 H 7.045937 7.519628 8.582942 6.977718 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644533 6.823785 0.000000 19 C 1.385258 2.783524 8.003724 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771550 4.309861 6.820032 4.534122 4.997568 22 C 6.660712 7.300264 1.373678 8.012933 8.565515 23 C 2.368882 2.386540 8.652918 1.387217 1.386336 24 C 7.919233 7.804680 1.470268 9.270594 9.173230 25 C 4.905296 4.346998 7.245172 5.578939 5.080790 26 C 9.131359 9.162631 2.511249 10.497059 10.527952 27 C 8.120301 7.586613 2.481812 9.422029 8.958016 28 C 10.327245 10.157323 3.780532 11.685490 11.535638 29 C 9.441315 8.755228 3.761825 10.726016 10.116293 30 C 10.472339 9.980833 4.273641 11.795663 11.354929 31 C 11.817815 11.198605 5.702537 13.126722 12.563008 32 H 2.737931 3.852542 4.308252 3.967816 4.819376 33 H 4.139408 4.492946 3.621658 5.471773 5.749705 34 H 2.893095 4.124678 4.785605 4.170445 5.119592 35 H 4.558660 3.845917 4.093759 5.577878 4.996521 36 H 3.360830 3.004088 5.346321 4.142330 3.846127 37 H 4.537185 4.632408 4.297354 5.498530 5.576799 38 H 4.024716 2.906759 4.932450 5.080700 4.227203 39 H 3.352034 1.084124 6.616884 3.867579 2.148956 40 H 2.153099 3.866886 8.654011 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702281 4.801594 7.094368 4.392824 5.368628 43 H 7.579188 8.339885 2.219944 8.920461 9.591683 44 H 5.792392 4.898235 7.949029 6.362538 5.538822 45 H 9.254312 9.553983 2.745191 10.622562 10.893555 46 H 7.358378 6.627585 2.668642 8.615033 7.987255 47 H 11.258207 11.187095 4.656342 12.625293 12.564221 48 H 9.781270 8.837840 4.629392 11.011231 10.165662 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073546 8.852809 0.000000 24 C 7.807968 2.539193 9.807576 0.000000 25 C 2.089958 7.664451 5.631894 7.932252 0.000000 26 C 8.857059 3.028821 11.109148 1.403415 9.055287 27 C 7.962160 3.776220 9.767650 1.402980 7.730257 28 C 9.890737 4.412160 12.213931 2.425587 9.874988 29 C 9.095076 4.958600 11.002261 2.426154 8.670677 30 C 10.003673 5.219997 12.171349 2.803583 9.704464 31 C 11.227593 6.625270 13.442002 4.232498 10.777939 32 H 4.949324 4.212999 4.839756 5.688346 6.038055 33 H 3.201249 3.825268 6.132861 4.645006 3.870572 34 H 2.647806 4.607898 5.110946 6.047195 4.137264 35 H 6.405307 4.866556 5.734308 4.896566 6.523022 36 H 6.152451 5.780682 4.321945 6.396370 6.579984 37 H 7.008548 4.632698 5.936070 5.357796 7.591883 38 H 3.678724 5.670405 5.129834 5.621450 3.142204 39 H 4.691810 7.284389 3.373665 7.428690 4.286349 40 H 5.045827 8.512328 2.162479 9.984702 6.327355 41 H 5.781869 9.438573 2.145062 9.846776 5.547312 42 H 1.081159 6.943677 5.168490 8.197894 3.149534 43 H 7.613171 1.080622 9.823962 2.948921 8.471224 44 H 3.135538 8.483216 6.223128 8.494780 1.081424 45 H 9.016657 2.732671 11.352781 2.165017 9.442288 46 H 7.353150 4.039886 8.862661 2.146716 7.013917 47 H 10.746624 5.072576 13.204203 3.408813 10.791519 48 H 9.416111 5.900274 11.155520 3.409578 8.763864 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809071 6.140968 8.076901 7.520178 8.393515 33 H 5.727319 4.951672 6.827940 6.189517 7.032378 34 H 7.076061 6.504437 8.294642 7.811293 8.625069 35 H 6.233204 4.686465 7.173814 5.873145 7.024621 36 H 7.689877 6.364731 8.749181 7.605115 8.717534 37 H 6.515939 5.551665 7.614030 6.803250 7.744588 38 H 6.946687 5.273848 7.800528 6.349299 7.545178 39 H 8.816285 7.031293 9.703135 8.107486 9.392803 40 H 11.152201 10.244745 12.389574 11.576149 12.589708 41 H 11.226824 9.501251 12.161820 10.581835 11.873463 42 H 9.178202 8.513749 10.292367 9.702631 10.536434 43 H 2.922021 4.322259 4.257989 5.323006 5.301391 44 H 9.616583 8.142203 10.323964 8.960324 10.027049 45 H 1.084986 3.404607 2.130702 3.874427 3.389123 46 H 3.393186 1.084165 3.873116 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409599 2.159099 48 H 3.874424 2.148438 3.409776 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793921 0.000000 33 H 8.349470 3.256752 0.000000 34 H 9.985970 2.608696 1.779507 0.000000 35 H 8.266611 3.059483 4.256092 4.744454 0.000000 36 H 9.996940 2.498635 4.714381 4.530203 1.776284 37 H 9.054099 2.475975 4.852735 4.878190 1.774342 38 H 8.711995 4.034415 2.594931 3.459950 3.484896 39 H 10.541855 4.311100 4.529483 4.582910 3.539242 40 H 13.947514 4.494090 6.149526 4.651347 6.448849 41 H 13.018723 5.798427 6.603176 6.119733 5.557043 42 H 11.806605 4.913070 3.585195 2.548467 6.841003 43 H 6.636060 5.145941 4.666836 5.390123 5.922842 44 H 11.002979 6.969290 4.764968 5.189424 7.118214 45 H 4.581694 6.841627 5.921498 7.089557 6.700825 46 H 4.598290 5.573140 4.474209 6.004325 3.824994 47 H 2.675034 8.954894 7.711459 9.130698 8.194645 48 H 2.675932 8.049139 6.686428 8.339333 6.087682 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985385 4.818029 0.000000 39 H 3.156924 4.701295 2.419883 0.000000 40 H 4.946971 6.144652 6.058694 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419390 7.185854 4.509528 5.359280 4.685735 43 H 6.815899 5.592971 6.665707 8.345524 9.351613 44 H 7.263753 8.337790 3.666704 4.672428 7.145982 45 H 8.002515 6.731847 7.467811 9.319668 11.188632 46 H 5.531387 4.935424 4.371959 6.015875 9.490349 47 H 9.736080 8.529780 8.827688 10.759607 13.291316 48 H 7.849337 7.213709 6.441229 8.084029 11.919372 41 42 43 44 45 41 H 0.000000 42 H 6.242447 0.000000 43 H 10.483953 7.607969 0.000000 44 H 5.816744 4.166479 9.292109 0.000000 45 H 11.664041 9.214927 2.259820 10.086342 0.000000 46 H 8.483739 7.969061 4.792884 7.401036 4.297256 47 H 13.212232 11.100648 4.707231 11.247428 2.453509 48 H 10.526886 10.113200 6.344815 8.934304 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3895670588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3437 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1622 965. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000002978 -0.000002037 2 9 0.000000381 -0.000001830 -0.000000436 3 9 -0.000000351 0.000001223 0.000000221 4 8 -0.000000042 0.000001343 0.000000396 5 7 0.000000131 -0.000000660 0.000002272 6 7 -0.000000119 -0.000000795 -0.000001011 7 7 0.000000221 0.000000567 0.000003087 8 7 0.000000379 -0.000000689 0.000004341 9 7 -0.000000404 0.000001876 -0.000000523 10 6 0.000000003 0.000000001 0.000000313 11 6 0.000000181 -0.000000249 -0.000001273 12 6 0.000000203 -0.000001156 0.000000962 13 6 -0.000000145 0.000000395 0.000000171 14 6 -0.000000150 0.000000874 -0.000002346 15 6 0.000000153 -0.000000269 -0.000001462 16 6 0.000000268 -0.000000703 0.000000152 17 6 -0.000000398 0.000001736 0.000000366 18 6 0.000000334 -0.000000949 -0.000001278 19 6 -0.000000183 -0.000000336 -0.000000251 20 6 -0.000000514 0.000001915 0.000000513 21 6 -0.000000091 -0.000001403 0.000003339 22 6 0.000000547 -0.000002063 -0.000001599 23 6 0.000000081 0.000000974 0.000000291 24 6 0.000000020 -0.000000462 -0.000001301 25 6 -0.000000521 -0.000000272 0.000004719 26 6 0.000000416 -0.000001052 -0.000001544 27 6 -0.000000127 0.000000937 -0.000000861 28 6 0.000000021 -0.000000504 -0.000001478 29 6 -0.000000096 0.000001484 -0.000000345 30 6 -0.000000039 0.000000822 -0.000000927 31 6 -0.000000374 0.000001340 -0.000000601 32 1 0.000000264 -0.000001218 -0.000001625 33 1 0.000000143 -0.000001176 0.000001188 34 1 0.000000241 -0.000001986 0.000000909 35 1 -0.000000271 0.000001696 -0.000001976 36 1 -0.000000200 0.000001296 -0.000002301 37 1 -0.000000019 0.000000552 -0.000003388 38 1 -0.000000271 0.000001392 0.000001426 39 1 -0.000000430 0.000002460 0.000000705 40 1 0.000000289 -0.000001162 -0.000000214 41 1 -0.000000559 0.000002983 0.000000769 42 1 0.000000204 -0.000002438 0.000003313 43 1 0.000000683 -0.000003141 -0.000001862 44 1 -0.000000321 0.000000925 0.000005250 45 1 0.000000445 -0.000002205 -0.000001704 46 1 -0.000000249 0.000001483 -0.000000611 47 1 0.000000229 -0.000001130 -0.000001463 48 1 -0.000000491 0.000002549 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005250 RMS 0.000001405 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 0.000000097 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= 1.32D-11 DEPred=-1.68D-11 R=-7.84D-01 Trust test=-7.84D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.30776770D-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: 0.35843 0.64157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 -0.00000 1.89106 A36 1.98156 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2.07310 0.00000 -0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 -0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 -0.00000 0.00000 -0.00000 2.09931 A77 2.09229 0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 0.00000 2.09198 A81 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00662 0.00000 0.00000 0.00000 0.00001 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12084 D3 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D4 3.13371 -0.00000 0.00000 -0.00000 0.00000 3.13371 D5 -2.79910 -0.00000 -0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00554 D25 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91718 -0.00000 -0.00001 -0.00000 -0.00001 -0.91718 D31 1.25163 -0.00000 -0.00001 -0.00000 -0.00001 1.25162 D32 -2.98316 -0.00000 -0.00001 -0.00000 -0.00001 -2.98316 D33 -2.98740 -0.00000 -0.00001 -0.00000 -0.00001 -2.98740 D34 -0.81859 -0.00000 -0.00001 -0.00000 -0.00001 -0.81859 D35 1.22981 -0.00000 -0.00001 -0.00000 -0.00001 1.22980 D36 1.17902 0.00000 -0.00000 -0.00000 -0.00001 1.17901 D37 -2.93536 0.00000 -0.00000 -0.00000 -0.00001 -2.93536 D38 -0.88696 0.00000 -0.00000 -0.00000 -0.00001 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.639915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718966 2.571738 2 9 0 -3.568842 -1.114866 1.743983 3 9 0 -7.012119 -1.112372 -1.424074 4 8 0 -0.871095 0.270608 -1.266945 5 7 0 -2.118243 2.042417 0.710877 6 7 0 1.546817 -1.022800 0.238438 7 7 0 -1.809858 2.736457 -0.406743 8 7 0 -3.471554 3.764277 0.718449 9 7 0 8.643703 0.965876 -1.664657 10 6 0 -1.558202 -0.216470 -0.142144 11 6 0 -0.888704 -1.568577 0.262968 12 6 0 -1.428080 0.804229 1.013338 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805901 -2.525827 -0.929193 15 6 0 0.475537 -1.388872 0.874222 16 6 0 -3.968699 -0.894937 0.470490 17 6 0 -3.518008 -0.261960 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120566 0.183591 20 6 0 -4.850697 -0.475125 -2.109714 21 6 0 -3.110340 2.667030 1.364988 22 6 0 2.401548 -1.319451 2.369135 23 6 0 -5.723649 -0.901297 -1.120644 24 6 0 3.943670 -0.566211 0.497774 25 6 0 -2.651654 3.756995 -0.358238 26 6 0 5.123770 -0.594175 1.256823 27 6 0 4.009813 -0.135922 -0.835954 28 6 0 6.332513 -0.201120 0.706606 29 6 0 5.213778 0.258847 -1.397570 30 6 0 6.385036 0.229466 -0.627708 31 6 0 7.630008 0.635306 -1.199667 32 1 0 -1.532181 -2.011897 1.029110 33 1 0 -0.368554 1.026912 1.163415 34 1 0 -1.846965 0.412238 1.940025 35 1 0 -0.149325 -2.116089 -1.698030 36 1 0 -1.796411 -2.689597 -1.361303 37 1 0 -0.407167 -3.491256 -0.606827 38 1 0 -1.060916 1.227208 -1.329411 39 1 0 -2.812356 0.062961 -2.526414 40 1 0 -5.990989 -1.455106 0.952552 41 1 0 -5.211084 -0.316737 -3.119858 42 1 0 -3.525289 2.297376 2.292391 43 1 0 3.084629 -1.357242 3.205625 44 1 0 -2.664885 4.518216 -1.126253 45 1 0 5.105343 -0.931683 2.287815 46 1 0 3.098887 -0.115107 -1.423486 47 1 0 7.238916 -0.227642 1.301968 48 1 0 5.253817 0.591384 -2.429462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082217 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801190 7 N 5.938625 4.748931 6.550723 2.775182 1.351247 8 N 7.163056 4.986705 6.395914 4.786429 2.190048 9 N 9.353604 12.848913 15.794991 9.548453 11.073463 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678663 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828394 6.106278 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001887 24 C 3.979873 7.634913 11.136476 5.195812 6.602813 25 C 7.080385 5.384757 6.622718 4.018835 2.089812 26 C 4.705028 8.721809 12.439274 6.561682 7.726347 27 C 4.975406 8.065384 11.080719 4.916735 6.685127 28 C 6.079799 9.997396 13.544348 7.483943 8.743498 29 C 6.293331 9.428195 12.302581 6.086287 7.834872 30 C 6.767833 10.320457 13.487716 7.284350 8.796838 31 C 8.192770 11.710783 14.747767 8.509188 10.032873 32 H 2.768924 2.337456 6.070995 3.304351 4.108796 33 H 3.281920 3.894370 7.443695 2.594454 2.073030 34 H 3.417228 2.309835 6.349836 3.355151 2.059582 35 H 4.381174 4.954089 6.941213 2.530437 5.193520 36 H 4.784081 3.906929 5.449330 3.102890 5.175855 37 H 3.818353 4.601057 7.067699 3.847416 5.940174 38 H 5.212758 4.606600 6.395265 0.977250 2.438296 39 H 6.468849 4.493978 4.498285 2.323332 3.857473 40 H 6.936273 2.570782 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456305 6.131596 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188823 6.697113 44 H 8.014279 6.386470 7.119737 4.612987 3.131045 45 H 4.436513 8.693147 12.674528 7.056886 7.969454 46 H 4.904954 7.449228 10.160068 3.991747 6.035633 47 H 6.779533 10.853119 14.536370 8.521728 9.646708 48 H 7.116723 9.907989 12.424442 6.242506 8.143371 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952019 2.254708 0.000000 9 N 7.611990 10.676808 12.660557 0.000000 10 C 3.230503 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050173 1.562221 12 C 3.576104 2.428145 3.608965 10.422984 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100887 2.553142 15 C 1.298411 4.886946 6.492977 8.871848 2.558050 16 C 5.521876 4.314760 4.692219 12.926490 2.578010 17 C 5.501463 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238434 5.244933 14.224478 3.868080 20 C 6.836809 4.739312 5.279496 13.578417 3.844316 21 C 6.047567 2.198887 1.323797 12.256843 3.604879 22 C 2.314830 6.472389 7.941183 7.775519 4.816919 23 C 7.397401 5.390795 5.497434 14.498383 4.333290 24 C 2.453697 6.695434 8.589957 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708209 4.126834 26 C 3.743718 7.869927 9.652230 4.833087 6.837289 27 C 2.829703 6.504103 8.578961 4.834629 5.611653 28 C 4.878240 8.727376 10.575644 3.510892 7.936245 29 C 4.214943 7.513438 9.602113 3.512209 6.903748 30 C 5.072153 8.572637 10.557433 2.592131 7.970549 31 C 6.467045 9.703331 11.692489 1.163215 9.288007 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953904 2.732270 4.161703 9.445766 2.160033 34 H 4.058632 3.303134 3.920167 11.106501 2.194103 35 H 2.796799 5.288856 7.173234 9.317562 2.830948 36 H 4.063811 5.509395 6.984552 11.065734 2.767571 37 H 3.259724 6.386860 7.986839 10.144125 3.502147 38 H 3.784304 1.920954 4.054828 9.713924 1.934193 39 H 5.275004 3.556064 4.966228 11.523852 2.708455 40 H 7.583889 6.074434 5.800372 15.062707 4.730981 41 H 7.579307 5.315198 5.866280 13.989918 4.713850 42 H 6.400669 3.228130 2.152204 12.865283 4.014451 43 H 3.358708 7.332365 8.683291 7.747247 5.836505 44 H 7.092508 2.103195 2.149898 11.865629 4.960894 45 H 4.107476 8.278641 9.903440 5.634071 7.128749 46 H 2.448432 5.767231 7.925163 5.654349 4.831210 47 H 5.844943 9.673979 11.445090 3.492675 8.914867 48 H 4.844081 7.654294 9.803504 3.495211 7.231047 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435964 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567729 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703847 8.343154 6.608400 4.731173 27 C 5.220690 5.820176 7.063426 5.376937 4.121370 28 C 7.362929 7.831450 9.446999 7.683557 5.978546 29 C 6.583096 7.086903 8.333326 6.649085 5.506991 30 C 7.545432 8.004259 9.448408 7.706627 6.308485 31 C 8.919914 9.326033 10.747601 9.012796 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126332 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618946 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937486 6.406010 5.621943 43 H 4.948865 5.462840 7.198156 5.796424 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358792 6.879193 8.610632 6.916158 4.862342 46 H 4.567011 5.222712 6.218393 4.615547 3.712668 47 H 8.302761 8.732977 10.430686 8.659031 6.875661 48 H 7.045933 7.519702 8.582965 6.977678 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309849 6.820054 4.534110 4.997553 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905290 4.346988 7.245187 5.578931 5.080778 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120317 7.586624 2.481812 9.422042 8.958023 28 C 10.327250 10.157323 3.780532 11.685495 11.535637 29 C 9.441332 8.755239 3.761825 10.726029 10.116300 30 C 10.472351 9.980839 4.273642 11.795672 11.354932 31 C 11.817828 11.198612 5.702538 13.126732 12.563011 32 H 2.737933 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124677 4.785623 4.170444 5.119590 35 H 4.558651 3.845912 4.093757 5.577868 4.996514 36 H 3.360819 3.004088 5.346319 4.142319 3.846124 37 H 4.537179 4.632408 4.297349 5.498524 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702270 4.801582 7.094392 4.392808 5.368612 43 H 7.579189 8.339883 2.219944 8.920464 9.591682 44 H 5.792387 4.898225 7.949044 6.362531 5.538811 45 H 9.254310 9.553977 2.745192 10.622562 10.893551 46 H 7.358400 6.627602 2.668642 8.615050 7.987266 47 H 11.258209 11.187092 4.656342 12.625295 12.564218 48 H 9.781291 8.837855 4.629392 11.011247 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808006 2.539193 9.807580 0.000000 25 C 2.089958 7.664445 5.631883 7.932286 0.000000 26 C 8.857072 3.028821 11.109149 1.403415 9.055293 27 C 7.962240 3.776222 9.767658 1.402980 7.730340 28 C 9.890764 4.412160 12.213932 2.425587 9.875010 29 C 9.095164 4.958602 11.002270 2.426154 8.670771 30 C 10.003735 5.219998 12.171354 2.803583 9.704526 31 C 11.227663 6.625271 13.442007 4.232498 10.778011 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645039 3.870572 34 H 2.647805 4.607900 5.110944 6.047223 4.137262 35 H 6.405304 4.866561 5.734299 4.896558 6.523022 36 H 6.152441 5.780686 4.321937 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357781 7.591881 38 H 3.678724 5.670394 5.129835 5.621462 3.142204 39 H 4.691799 7.284384 3.373665 7.428691 4.286339 40 H 5.045815 8.512332 2.162479 9.984709 6.327348 41 H 5.781854 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943683 5.168472 8.197935 3.149533 43 H 7.613169 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223118 8.494813 1.081424 45 H 9.016640 2.732670 11.352779 2.165018 9.442261 46 H 7.353256 4.039889 8.862672 2.146716 7.014032 47 H 10.746636 5.072575 13.204202 3.408813 10.791523 48 H 9.416223 5.900276 11.155531 3.409578 8.763990 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727327 4.951743 6.827960 6.189588 7.032426 34 H 7.076071 6.504490 8.294660 7.811349 8.625108 35 H 6.233210 4.686435 7.173814 5.873115 7.024606 36 H 7.689882 6.364706 8.749181 7.605090 8.717520 37 H 6.515945 5.551620 7.614025 6.803203 7.744561 38 H 6.946682 5.273890 7.800530 6.349343 7.545202 39 H 8.816281 7.031302 9.703132 8.107496 9.392807 40 H 11.152204 10.244757 12.389579 11.576162 12.589718 41 H 11.226821 9.501255 12.161818 10.581839 11.873463 42 H 9.178219 8.513827 10.292398 9.702717 10.536497 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616587 8.142289 10.323985 8.960422 10.027112 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349521 3.256751 0.000000 34 H 9.986013 2.608694 1.779508 0.000000 35 H 8.266594 3.059483 4.256099 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776284 37 H 9.054069 2.475975 4.852740 4.878190 1.774342 38 H 8.712023 4.034417 2.594931 3.459952 3.484898 39 H 10.541860 4.311106 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448839 41 H 13.018723 5.798434 6.603174 6.119731 5.557037 42 H 11.806676 4.913064 3.585198 2.548466 6.840999 43 H 6.636062 5.145942 4.666828 5.390123 5.922849 44 H 11.003054 6.969288 4.764967 5.189422 7.118214 45 H 4.581694 6.841631 5.921479 7.089547 6.700844 46 H 4.598290 5.573135 4.474306 6.004395 3.824943 47 H 2.675034 8.954896 7.711465 9.130706 8.194652 48 H 2.675932 8.049134 6.686516 8.339401 6.087639 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818031 0.000000 39 H 3.156930 4.701298 2.419882 0.000000 40 H 4.946957 6.144644 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509529 5.359269 4.685719 43 H 6.815904 5.592982 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145976 45 H 8.002533 6.731874 7.467790 9.319660 11.188632 46 H 5.531348 4.935355 4.372027 6.015892 9.490364 47 H 9.736086 8.529787 8.827681 10.759601 13.291319 48 H 7.849300 7.213646 6.441291 8.084044 11.919388 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664036 9.214915 2.259815 10.086312 0.000000 46 H 8.483746 7.969161 4.792888 7.401155 4.297256 47 H 13.212228 11.100665 4.707230 11.247430 2.453508 48 H 10.526893 10.113308 6.344819 8.934439 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889812578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3130 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1286 576. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 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 0.000000542 -0.000002588 -0.000001775 2 9 0.000000354 -0.000001880 -0.000000394 3 9 -0.000000230 0.000001220 0.000000261 4 8 -0.000000252 0.000001258 0.000000543 5 7 0.000000169 -0.000000849 0.000002493 6 7 0.000000064 -0.000000187 -0.000001216 7 7 -0.000000220 0.000000334 0.000003252 8 7 0.000000047 -0.000000770 0.000004435 9 7 -0.000000270 0.000001932 -0.000000557 10 6 -0.000000007 0.000000081 0.000000126 11 6 0.000000098 -0.000000299 -0.000001300 12 6 0.000000146 -0.000001071 0.000001154 13 6 -0.000000062 0.000000367 0.000000233 14 6 -0.000000108 0.000000888 -0.000002289 15 6 0.000000181 -0.000000917 -0.000001432 16 6 0.000000120 -0.000000611 -0.000000067 17 6 -0.000000345 0.000001665 0.000000443 18 6 0.000000262 -0.000001036 -0.000001340 19 6 0.000000067 -0.000000351 -0.000000067 20 6 -0.000000371 0.000001976 0.000000507 21 6 0.000000199 -0.000001502 0.000003362 22 6 0.000000459 -0.000002349 -0.000001728 23 6 -0.000000174 0.000000956 0.000000233 24 6 0.000000085 -0.000000419 -0.000001231 25 6 -0.000000198 0.000000296 0.000004389 26 6 0.000000276 -0.000001148 -0.000001470 27 6 -0.000000115 0.000000951 -0.000000791 28 6 0.000000161 -0.000000541 -0.000001366 29 6 -0.000000215 0.000001545 -0.000000580 30 6 -0.000000077 0.000000797 -0.000000866 31 6 -0.000000431 0.000001333 -0.000000601 32 1 0.000000245 -0.000001098 -0.000001671 33 1 0.000000187 -0.000001206 0.000001193 34 1 0.000000347 -0.000002042 0.000000870 35 1 -0.000000241 0.000001696 -0.000002038 36 1 -0.000000182 0.000001300 -0.000002300 37 1 -0.000000010 0.000000577 -0.000003364 38 1 -0.000000278 0.000001259 0.000001529 39 1 -0.000000467 0.000002450 0.000000673 40 1 0.000000218 -0.000001148 -0.000000268 41 1 -0.000000561 0.000002981 0.000000745 42 1 0.000000350 -0.000002453 0.000003100 43 1 0.000000628 -0.000003171 -0.000001853 44 1 -0.000000332 0.000001030 0.000005159 45 1 0.000000449 -0.000002196 -0.000001790 46 1 -0.000000262 0.000001505 -0.000000598 47 1 0.000000224 -0.000001140 -0.000001487 48 1 -0.000000471 0.000002575 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005159 RMS 0.000001400 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 0.000000020 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= -1.73D-11 DEPred=-3.64D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.31613949D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79092 0.20908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.798920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718971 2.571739 2 9 0 -3.568842 -1.114863 1.743985 3 9 0 -7.012120 -1.112371 -1.424071 4 8 0 -0.871095 0.270603 -1.266947 5 7 0 -2.118240 2.042418 0.710873 6 7 0 1.546816 -1.022801 0.238439 7 7 0 -1.809854 2.736455 -0.406749 8 7 0 -3.471547 3.764281 0.718442 9 7 0 8.643699 0.965888 -1.664654 10 6 0 -1.558201 -0.216472 -0.142145 11 6 0 -0.888705 -1.568579 0.262969 12 6 0 -1.428078 0.804229 1.013335 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805903 -2.525831 -0.929191 15 6 0 0.475536 -1.388875 0.874222 16 6 0 -3.968699 -0.894936 0.470492 17 6 0 -3.518009 -0.261963 -1.770235 18 6 0 2.648905 -0.973439 1.062966 19 6 0 -5.305007 -1.120564 0.183594 20 6 0 -4.850698 -0.475128 -2.109712 21 6 0 -3.110334 2.667034 1.364983 22 6 0 2.401548 -1.319455 2.369135 23 6 0 -5.723650 -0.901297 -1.120641 24 6 0 3.943668 -0.566211 0.497775 25 6 0 -2.651648 3.756995 -0.358245 26 6 0 5.123771 -0.594186 1.256820 27 6 0 4.009809 -0.135909 -0.835949 28 6 0 6.332513 -0.201128 0.706603 29 6 0 5.213774 0.258862 -1.397565 30 6 0 6.385033 0.229471 -0.627706 31 6 0 7.630005 0.635315 -1.199664 32 1 0 -1.532182 -2.011897 1.029112 33 1 0 -0.368552 1.026910 1.163412 34 1 0 -1.846964 0.412240 1.940023 35 1 0 -0.149327 -2.116095 -1.698028 36 1 0 -1.796413 -2.689601 -1.361300 37 1 0 -0.407169 -3.491260 -0.606823 38 1 0 -1.060915 1.227204 -1.329415 39 1 0 -2.812357 0.062956 -2.526414 40 1 0 -5.990990 -1.455102 0.952556 41 1 0 -5.211085 -0.316741 -3.119857 42 1 0 -3.525284 2.297383 2.292387 43 1 0 3.084629 -1.357247 3.205625 44 1 0 -2.664878 4.518214 -1.126261 45 1 0 5.105346 -0.931705 2.287808 46 1 0 3.098882 -0.115086 -1.423478 47 1 0 7.238918 -0.227657 1.301963 48 1 0 5.253810 0.591410 -2.429453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617029 4.273531 6.296785 0.000000 5 N 5.082221 3.624912 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128158 4.801186 7 N 5.938628 4.748931 6.550724 2.775181 1.351247 8 N 7.163060 4.986708 6.395917 4.786429 2.190048 9 N 9.353604 12.848910 15.794990 9.548450 11.073453 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678666 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095184 6.384349 2.817512 5.028015 15 C 1.750721 4.145909 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256530 9.976977 4.400743 5.651994 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965214 3.828397 6.106280 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143887 5.872010 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634911 11.136475 5.195811 6.602809 25 C 7.080389 5.384758 6.622721 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561683 7.726348 27 C 4.975406 8.065381 11.080717 4.916731 6.685114 28 C 6.079799 9.997395 13.544348 7.483943 8.743497 29 C 6.293330 9.428191 12.302580 6.086282 7.834858 30 C 6.767832 10.320454 13.487715 7.284347 8.796830 31 C 8.192769 11.710780 14.747765 8.509185 10.032864 32 H 2.768924 2.337455 6.070995 3.304351 4.108797 33 H 3.281923 3.894370 7.443695 2.594455 2.073030 34 H 3.417232 2.309835 6.349835 3.355151 2.059583 35 H 4.381173 4.954089 6.941214 2.530436 5.193519 36 H 4.784080 3.906930 5.449330 3.102890 5.175855 37 H 3.818350 4.601058 7.067700 3.847415 5.940174 38 H 5.212760 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857473 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871476 3.456308 6.131599 4.880719 2.132128 43 H 2.447494 6.816437 11.110283 6.188825 6.697115 44 H 8.014282 6.386472 7.119740 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056889 7.969461 46 H 4.904954 7.449223 10.160066 3.991738 6.035614 47 H 6.779533 10.853119 14.536370 8.521729 9.646710 48 H 7.116723 9.907984 12.424440 6.242499 8.143352 6 7 8 9 10 6 N 0.000000 7 N 5.080896 0.000000 8 N 6.952015 2.254707 0.000000 9 N 7.611990 10.676797 12.660542 0.000000 10 C 3.230502 2.975420 4.499766 10.382426 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576101 2.428145 3.608965 10.422977 1.547222 13 C 4.672470 3.426077 4.412438 11.827504 1.535093 14 C 3.026176 5.382612 7.027507 10.100890 2.553142 15 C 1.298411 4.886946 6.492976 8.871847 2.558050 16 C 5.521875 4.314761 4.692221 12.926487 2.578010 17 C 5.501463 3.710444 4.733530 12.223989 2.548253 18 C 1.377274 5.983637 7.747556 6.865744 4.441288 19 C 6.852740 5.238435 5.244936 14.224475 3.868080 20 C 6.836808 4.739312 5.279498 13.578415 3.844316 21 C 6.047564 2.198887 1.323798 12.256830 3.604880 22 C 2.314830 6.472391 7.941184 7.775518 4.816919 23 C 7.397401 5.390796 5.497437 14.498381 4.333290 24 C 2.453697 6.695430 8.589952 5.395712 5.549990 25 C 6.389802 1.323809 1.353345 11.708195 4.126835 26 C 3.743717 7.869929 9.652231 4.833087 6.837289 27 C 2.829703 6.504088 8.578945 4.834629 5.611648 28 C 4.878239 8.727375 10.575641 3.510892 7.936245 29 C 4.214943 7.513423 9.602095 3.512208 6.903743 30 C 5.072153 8.572628 10.557422 2.592131 7.970546 31 C 6.467045 9.703320 11.692476 1.163215 9.288004 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953900 2.732270 4.161703 9.445758 2.160033 34 H 4.058629 3.303134 3.920167 11.106495 2.194103 35 H 2.796800 5.288855 7.173234 9.317565 2.830948 36 H 4.063812 5.509394 6.984554 11.065737 2.767571 37 H 3.259726 6.386860 7.986839 10.144130 3.502147 38 H 3.784302 1.920953 4.054827 9.713918 1.934193 39 H 5.275004 3.556063 4.966229 11.523850 2.708455 40 H 7.583888 6.074435 5.800376 15.062705 4.730981 41 H 7.579307 5.315198 5.866282 13.989917 4.713850 42 H 6.400666 3.228130 2.152204 12.865271 4.014452 43 H 3.358708 7.332367 8.683292 7.747246 5.836506 44 H 7.092504 2.103195 2.149898 11.865614 4.960894 45 H 4.107475 8.278648 9.903448 5.634071 7.128751 46 H 2.448433 5.767210 7.925140 5.654349 4.831203 47 H 5.844943 9.673982 11.445091 3.492674 8.914868 48 H 4.844082 7.654273 9.803479 3.495211 7.231041 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447962 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629881 6.126947 5.435964 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567726 7.048563 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171470 6.703848 8.343154 6.608398 4.731173 27 C 5.220690 5.820166 7.063422 5.376942 4.121371 28 C 7.362929 7.831450 9.446999 7.683557 5.978546 29 C 6.583096 7.086894 8.333322 6.649090 5.506991 30 C 7.545432 8.004253 9.448406 7.706630 6.308485 31 C 8.919913 9.326026 10.747598 9.012798 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618946 6.467339 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621943 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982681 45 H 6.358791 6.879199 8.610633 6.916154 4.862342 46 H 4.567011 5.222698 6.218388 4.615556 3.712669 47 H 8.302760 8.732979 10.430686 8.659029 6.875661 48 H 7.045933 7.519689 8.582960 6.977686 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771543 4.309851 6.820051 4.534112 4.997555 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173231 25 C 4.905292 4.346989 7.245185 5.578933 5.080780 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120314 7.586622 2.481812 9.422039 8.958021 28 C 10.327249 10.157323 3.780532 11.685494 11.535637 29 C 9.441328 8.755237 3.761825 10.726026 10.116298 30 C 10.472349 9.980838 4.273641 11.795670 11.354931 31 C 11.817826 11.198610 5.702537 13.126730 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621676 5.471771 5.749704 34 H 2.893094 4.124676 4.785622 4.170443 5.119590 35 H 4.558652 3.845912 4.093757 5.577869 4.996514 36 H 3.360820 3.004089 5.346319 4.142319 3.846125 37 H 4.537179 4.632408 4.297349 5.498524 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702272 4.801583 7.094390 4.392811 5.368614 43 H 7.579190 8.339883 2.219944 8.920464 9.591682 44 H 5.792388 4.898226 7.949041 6.362533 5.538813 45 H 9.254311 9.553979 2.745192 10.622563 10.893552 46 H 7.358395 6.627598 2.668642 8.615046 7.987263 47 H 11.258209 11.187093 4.656342 12.625295 12.564218 48 H 9.781287 8.837852 4.629392 11.011244 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.808001 2.539193 9.807579 0.000000 25 C 2.089958 7.664446 5.631885 7.932280 0.000000 26 C 8.857073 3.028821 11.109149 1.403415 9.055294 27 C 7.962226 3.776221 9.767656 1.402980 7.730324 28 C 9.890762 4.412160 12.213932 2.425587 9.875008 29 C 9.095149 4.958601 11.002268 2.426154 8.670753 30 C 10.003725 5.219998 12.171353 2.803583 9.704516 31 C 11.227652 6.625271 13.442006 4.232498 10.777998 32 H 4.949320 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825265 6.132859 4.645035 3.870572 34 H 2.647805 4.607902 5.110944 6.047220 4.137262 35 H 6.405304 4.866560 5.734300 4.896559 6.523021 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008545 4.632705 5.936066 5.357783 7.591881 38 H 3.678724 5.670396 5.129835 5.621460 3.142204 39 H 4.691800 7.284385 3.373665 7.428691 4.286339 40 H 5.045818 8.512332 2.162479 9.984708 6.327350 41 H 5.781856 9.438572 2.145062 9.846776 5.547300 42 H 1.081159 6.943684 5.168475 8.197930 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471217 44 H 3.135537 8.483210 6.223120 8.494807 1.081424 45 H 9.016647 2.732670 11.352780 2.165017 9.442269 46 H 7.353236 4.039888 8.862669 2.146716 7.014009 47 H 10.746638 5.072575 13.204203 3.408813 10.791526 48 H 9.416202 5.900276 11.155528 3.409577 8.763965 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140965 8.076901 7.520175 8.393514 33 H 5.727328 4.951731 6.827959 6.189576 7.032419 34 H 7.076073 6.504482 8.294660 7.811340 8.625103 35 H 6.233208 4.686441 7.173813 5.873120 7.024608 36 H 7.689880 6.364711 8.749180 7.605094 8.717522 37 H 6.515942 5.551628 7.614025 6.803212 7.744565 38 H 6.946683 5.273882 7.800530 6.349334 7.545197 39 H 8.816282 7.031299 9.703133 8.107493 9.392806 40 H 11.152204 10.244755 12.389579 11.576159 12.589716 41 H 11.226822 9.501254 12.161818 10.581838 11.873463 42 H 9.178220 8.513814 10.292396 9.702702 10.536488 43 H 2.922020 4.322261 4.257989 5.323009 5.301393 44 H 9.616588 8.142272 10.323983 8.960403 10.027101 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349514 3.256751 0.000000 34 H 9.986007 2.608695 1.779508 0.000000 35 H 8.266596 3.059483 4.256098 4.744456 0.000000 36 H 9.996926 2.498634 4.714384 4.530200 1.776284 37 H 9.054073 2.475975 4.852740 4.878191 1.774342 38 H 8.712017 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311106 4.529482 4.582908 3.539240 40 H 13.947522 4.494090 6.149525 4.651345 6.448840 41 H 13.018722 5.798433 6.603175 6.119731 5.557038 42 H 11.806665 4.913066 3.585198 2.548467 6.841000 43 H 6.636061 5.145942 4.666830 5.390124 5.922848 44 H 11.003040 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921486 7.089552 6.700839 46 H 4.598290 5.573136 4.474288 6.004382 3.824953 47 H 2.675034 8.954895 7.711467 9.130708 8.194650 48 H 2.675932 8.049135 6.686501 8.339389 6.087647 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946958 6.144644 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419380 7.185850 4.509529 5.359270 4.685722 43 H 6.815903 5.592980 6.665696 8.345519 9.351618 44 H 7.263750 8.337789 3.666704 4.672419 7.145978 45 H 8.002528 6.731867 7.467795 9.319662 11.188633 46 H 5.531356 4.935369 4.372013 6.015888 9.490361 47 H 9.736084 8.529784 8.827683 10.759602 13.291319 48 H 7.849307 7.213658 6.441278 8.084040 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242432 0.000000 43 H 10.483952 7.607974 0.000000 44 H 5.816733 4.166479 9.292099 0.000000 45 H 11.664037 9.214922 2.259816 10.086320 0.000000 46 H 8.483744 7.969143 4.792887 7.401130 4.297256 47 H 13.212229 11.100667 4.707230 11.247432 2.453508 48 H 10.526890 10.113289 6.344818 8.934412 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890667846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1622 965. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000545 -0.000002592 -0.000001731 2 9 0.000000354 -0.000001885 -0.000000378 3 9 -0.000000233 0.000001219 0.000000261 4 8 -0.000000243 0.000001222 0.000000528 5 7 0.000000033 -0.000000734 0.000002546 6 7 0.000000163 -0.000000201 -0.000001251 7 7 -0.000000139 0.000000325 0.000003210 8 7 0.000000025 -0.000000870 0.000004538 9 7 -0.000000356 0.000001886 -0.000000524 10 6 -0.000000022 0.000000082 0.000000143 11 6 0.000000074 -0.000000307 -0.000001346 12 6 0.000000143 -0.000001063 0.000001166 13 6 -0.000000064 0.000000370 0.000000205 14 6 -0.000000109 0.000000887 -0.000002308 15 6 0.000000183 -0.000000905 -0.000001393 16 6 0.000000108 -0.000000608 -0.000000074 17 6 -0.000000349 0.000001668 0.000000450 18 6 0.000000251 -0.000001021 -0.000001341 19 6 0.000000055 -0.000000355 -0.000000090 20 6 -0.000000375 0.000001973 0.000000525 21 6 0.000000194 -0.000001557 0.000003399 22 6 0.000000458 -0.000002338 -0.000001752 23 6 -0.000000146 0.000000954 0.000000252 24 6 0.000000099 -0.000000417 -0.000001195 25 6 -0.000000153 0.000000285 0.000004340 26 6 0.000000173 -0.000001146 -0.000001473 27 6 -0.000000185 0.000000899 -0.000000726 28 6 0.000000095 -0.000000612 -0.000001107 29 6 -0.000000426 0.000001524 -0.000000709 30 6 -0.000000193 0.000000756 -0.000000807 31 6 0.000000045 0.000001501 -0.000000814 32 1 0.000000245 -0.000001105 -0.000001656 33 1 0.000000205 -0.000001212 0.000001197 34 1 0.000000351 -0.000002037 0.000000850 35 1 -0.000000243 0.000001697 -0.000002029 36 1 -0.000000181 0.000001304 -0.000002294 37 1 -0.000000009 0.000000577 -0.000003358 38 1 -0.000000284 0.000001300 0.000001525 39 1 -0.000000463 0.000002456 0.000000674 40 1 0.000000225 -0.000001152 -0.000000269 41 1 -0.000000563 0.000002986 0.000000738 42 1 0.000000371 -0.000002422 0.000003035 43 1 0.000000612 -0.000003171 -0.000001868 44 1 -0.000000333 0.000001053 0.000005136 45 1 0.000000459 -0.000002166 -0.000001813 46 1 -0.000000242 0.000001493 -0.000000609 47 1 0.000000284 -0.000001117 -0.000001474 48 1 -0.000000440 0.000002576 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000033 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 4.09D-11 DEPred=-1.80D-12 R=-2.28D+01 Trust test=-2.28D+01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.65682421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 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2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 -0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 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0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.446694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718933 2.571739 2 9 0 -3.568843 -1.114890 1.743971 3 9 0 -7.012109 -1.112383 -1.424099 4 8 0 -0.871094 0.270640 -1.266930 5 7 0 -2.118270 2.042417 0.710905 6 7 0 1.546826 -1.022794 0.238433 7 7 0 -1.809883 2.736473 -0.406705 8 7 0 -3.471603 3.764259 0.718484 9 7 0 8.643728 0.965802 -1.664681 10 6 0 -1.558203 -0.216456 -0.142138 11 6 0 -0.888697 -1.568562 0.262962 12 6 0 -1.428096 0.804233 1.013355 13 6 0 -3.036804 -0.461672 -0.473979 14 6 0 -0.805889 -2.525801 -0.929207 15 6 0 0.475542 -1.388854 0.874218 16 6 0 -3.968697 -0.894949 0.470479 17 6 0 -3.518004 -0.261940 -1.770237 18 6 0 2.648912 -0.973422 1.062964 19 6 0 -5.305002 -1.120585 0.183572 20 6 0 -4.850690 -0.475111 -2.109723 21 6 0 -3.110380 2.667009 1.365014 22 6 0 2.401549 -1.319419 2.369137 23 6 0 -5.723642 -0.901303 -1.120661 24 6 0 3.943679 -0.566211 0.497769 25 6 0 -2.651694 3.756999 -0.358196 26 6 0 5.123769 -0.594117 1.256838 27 6 0 4.009838 -0.135997 -0.835982 28 6 0 6.332515 -0.201081 0.706616 29 6 0 5.213807 0.258753 -1.397603 30 6 0 6.385054 0.229428 -0.627722 31 6 0 7.630030 0.635249 -1.199686 32 1 0 -1.532171 -2.011893 1.029101 33 1 0 -0.368573 1.026924 1.163439 34 1 0 -1.846981 0.412228 1.940037 35 1 0 -0.149317 -2.116052 -1.698041 36 1 0 -1.796398 -2.689574 -1.361318 37 1 0 -0.407149 -3.491230 -0.606851 38 1 0 -1.060923 1.227239 -1.329388 39 1 0 -2.812351 0.062996 -2.526409 40 1 0 -5.990984 -1.455139 0.952528 41 1 0 -5.211074 -0.316713 -3.119866 42 1 0 -3.525332 2.297341 2.292411 43 1 0 3.084628 -1.357207 3.205629 44 1 0 -2.664929 4.518227 -1.126202 45 1 0 5.105330 -0.931560 2.287850 46 1 0 3.098921 -0.115226 -1.423529 47 1 0 7.238909 -0.227557 1.301994 48 1 0 5.253857 0.591230 -2.429513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437272 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617014 4.273531 6.296786 0.000000 5 N 5.082197 3.624910 6.201667 2.933679 0.000000 6 N 2.562474 5.333403 8.719369 3.128167 4.801216 7 N 5.938604 4.748930 6.550720 2.775183 1.351247 8 N 7.163035 4.986699 6.395896 4.786427 2.190047 9 N 9.353606 12.848933 15.794999 9.548471 11.073532 10 C 3.865666 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095543 6.367923 2.392393 3.840790 12 C 3.678644 2.966417 6.387159 2.407213 1.449454 13 C 5.018517 2.372564 4.138744 2.419783 2.918582 14 C 3.914555 4.095176 6.384343 2.817516 5.028015 15 C 1.750722 4.145911 7.837322 3.025205 4.304434 16 C 5.229344 1.352789 3.591526 3.737958 3.479943 17 C 6.259274 3.616596 3.612733 2.746468 3.664067 18 C 2.538467 6.256538 9.976980 4.400743 5.652013 19 C 6.534987 2.334336 2.344971 4.868162 4.520832 20 C 7.403643 4.111375 2.355404 4.135653 4.664763 21 C 5.965191 3.828388 6.106263 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143877 5.872004 23 C 7.496049 3.590946 1.340439 4.994203 5.001883 24 C 3.979873 7.634924 11.136480 5.195818 6.602847 25 C 7.080364 5.384753 6.622707 4.018834 2.089811 26 C 4.705028 8.721812 12.439275 6.561676 7.726349 27 C 4.975407 8.065407 11.080728 4.916764 6.685211 28 C 6.079800 9.997402 13.544350 7.483942 8.743516 29 C 6.293332 9.428219 12.302591 6.086316 7.834961 30 C 6.767834 10.320474 13.487722 7.284365 8.796895 31 C 8.192771 11.710801 14.747774 8.509206 10.032938 32 H 2.768925 2.337453 6.070999 3.304352 4.108795 33 H 3.281898 3.894369 7.443693 2.594454 2.073030 34 H 3.417212 2.309835 6.349834 3.355151 2.059582 35 H 4.381184 4.954082 6.941204 2.530439 5.193521 36 H 4.784089 3.906918 5.449322 3.102896 5.175852 37 H 3.818371 4.601051 7.067695 3.847417 5.940174 38 H 5.212742 4.606600 6.395265 0.977250 2.438298 39 H 6.468843 4.493978 4.498285 2.323334 3.857469 40 H 6.936272 2.570782 2.609316 5.841026 5.223906 41 H 8.359242 5.195278 2.598546 4.755395 5.459464 42 H 5.871455 3.456298 6.131580 4.880717 2.132128 43 H 2.447494 6.816438 11.110284 6.188813 6.697106 44 H 8.014257 6.386467 7.119726 4.612986 3.131044 45 H 4.436514 8.693141 12.674525 7.056869 7.969422 46 H 4.904956 7.449259 10.160081 3.991796 6.035752 47 H 6.779534 10.853120 14.536369 8.521721 9.646707 48 H 7.116724 9.908019 12.424455 6.242548 8.143490 6 7 8 9 10 6 N 0.000000 7 N 5.080924 0.000000 8 N 6.952046 2.254708 0.000000 9 N 7.611990 10.676880 12.660651 0.000000 10 C 3.230514 2.975420 4.499762 10.382451 0.000000 11 C 2.496044 4.453129 5.942885 10.050172 1.562221 12 C 3.576128 2.428144 3.608964 10.423034 1.547222 13 C 4.672478 3.426076 4.412428 11.827523 1.535093 14 C 3.026167 5.382615 7.027501 10.100866 2.553142 15 C 1.298411 4.886948 6.492980 8.871848 2.558050 16 C 5.521882 4.314760 4.692209 12.926506 2.578009 17 C 5.501468 3.710441 4.733515 12.224002 2.548253 18 C 1.377274 5.983653 7.747579 6.865745 4.441294 19 C 6.852745 5.238433 5.244920 14.224491 3.868079 20 C 6.836812 4.739309 5.279479 13.578425 3.844316 21 C 6.047594 2.198888 1.323797 12.256925 3.604876 22 C 2.314830 6.472381 7.941180 7.775521 4.816914 23 C 7.397405 5.390793 5.497418 14.498392 4.333290 24 C 2.453697 6.695467 8.589999 5.395713 5.550002 25 C 6.389832 1.323809 1.353345 11.708298 4.126832 26 C 3.743719 7.869926 9.652237 4.833088 6.837288 27 C 2.829701 6.504192 8.579063 4.834630 5.611682 28 C 4.878241 8.727391 10.575669 3.510893 7.936250 29 C 4.214941 7.513535 9.602226 3.512209 6.903777 30 C 5.072153 8.572696 10.557508 2.592131 7.970567 31 C 6.467045 9.703398 11.692576 1.163215 9.288027 32 H 3.329218 4.968465 6.100968 10.939473 2.143845 33 H 2.953935 2.732268 4.161704 9.445823 2.160034 34 H 4.058654 3.303133 3.920165 11.106549 2.194103 35 H 2.796792 5.288859 7.173230 9.317542 2.830947 36 H 4.063804 5.509396 6.984543 11.065715 2.767571 37 H 3.259708 6.386862 7.986834 10.144088 3.502147 38 H 3.784318 1.920956 4.054828 9.713960 1.934194 39 H 5.275009 3.556061 4.966216 11.523862 2.708456 40 H 7.583893 6.074432 5.800360 15.062721 4.730980 41 H 7.579310 5.315194 5.866262 13.989924 4.713850 42 H 6.400696 3.228131 2.152203 12.865365 4.014448 43 H 3.358707 7.332353 8.683286 7.747251 5.836500 44 H 7.092533 2.103195 2.149897 11.865724 4.960892 45 H 4.107480 8.278603 9.903404 5.634071 7.128737 46 H 2.448427 5.767363 7.925301 5.654349 4.831254 47 H 5.844945 9.673974 11.445092 3.492676 8.914866 48 H 4.844078 7.654426 9.803655 3.495211 7.231086 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530340 0.000000 14 C 1.531154 3.905101 3.073246 0.000000 15 C 1.505682 2.907375 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823892 4.489789 17 C 3.571332 3.640443 1.397044 3.631524 4.920517 18 C 3.675442 4.447979 5.911975 4.279519 2.220754 19 C 4.439677 4.407251 2.451788 4.843029 5.827834 20 C 4.745804 4.806713 2.442544 4.686081 6.173134 21 C 4.908203 2.534498 3.629871 6.126942 5.435968 22 C 3.914558 4.584127 6.196347 4.756269 2.439079 23 C 5.073099 5.090638 2.798315 5.182658 6.530477 24 C 4.940821 5.567756 7.048572 5.332416 3.584192 25 C 5.644076 3.478099 4.237794 6.573174 6.146402 26 C 6.171473 6.703849 8.343154 6.608407 4.731175 27 C 5.220687 5.820241 7.063446 5.376903 4.121369 28 C 7.362931 7.831464 9.447003 7.683558 5.978547 29 C 6.583093 7.086970 8.333347 6.649051 5.506989 30 C 7.545432 8.004302 9.448421 7.706610 6.308485 31 C 8.919913 9.326080 10.747616 9.012776 7.719117 32 H 1.094335 2.818093 2.631797 2.150943 2.107861 33 H 2.796057 1.093026 3.466485 4.146357 2.575299 34 H 2.766662 1.089895 2.829639 4.236561 3.126337 35 H 2.166094 4.185094 3.545826 1.090911 2.745138 36 H 2.172297 4.240448 2.699911 1.093000 3.442558 37 H 2.164513 4.703021 4.013847 1.093143 2.718951 38 H 3.222072 2.408775 2.736467 3.782922 3.749740 39 H 3.760720 3.872406 2.130288 3.644011 4.947967 40 H 5.149922 5.091995 3.427693 5.618937 6.467340 41 H 5.629706 5.714102 3.427708 5.393024 7.031344 42 H 5.100560 2.874675 3.937477 6.406004 5.621948 43 H 4.948865 5.462834 7.198154 5.796430 3.499115 44 H 6.491054 4.461078 5.036178 7.287879 6.982683 45 H 6.358798 6.879169 8.610624 6.916183 4.862346 46 H 4.567005 5.222805 6.218423 4.615493 3.712665 47 H 8.302763 8.732977 10.430684 8.659040 6.875663 48 H 7.045928 7.519788 8.582994 6.977631 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644542 6.823788 0.000000 19 C 1.385258 2.783524 8.003733 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771531 4.309838 6.820075 4.534098 4.997540 22 C 6.660714 7.300259 1.373678 8.012937 8.565513 23 C 2.368881 2.386540 8.652923 1.387216 1.386336 24 C 7.919249 7.804688 1.470268 9.270607 9.173235 25 C 4.905284 4.346978 7.245205 5.578923 5.080766 26 C 9.131363 9.162628 2.511249 10.497063 10.527950 27 C 8.120336 7.586639 2.481812 9.422057 8.958034 28 C 10.327254 10.157324 3.780532 11.685498 11.535638 29 C 9.441352 8.755255 3.761825 10.726045 10.116312 30 C 10.472364 9.980848 4.273642 11.795683 11.354939 31 C 11.817844 11.198622 5.702538 13.126745 12.563019 32 H 2.737933 3.852553 4.308251 3.967821 4.819386 33 H 4.139406 4.492944 3.621698 5.471770 5.749703 34 H 2.893093 4.124676 4.785639 4.170442 5.119589 35 H 4.558644 3.845906 4.093756 5.577859 4.996507 36 H 3.360809 3.004088 5.346317 4.142308 3.846122 37 H 4.537173 4.632408 4.297342 5.498518 5.576797 38 H 4.024718 2.906759 4.932457 5.080702 4.227204 39 H 3.352034 1.084124 6.616885 3.867580 2.148956 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702259 4.801570 7.094415 4.392794 5.368598 43 H 7.579189 8.339880 2.219944 8.920465 9.591680 44 H 5.792381 4.898215 7.949061 6.362523 5.538799 45 H 9.254304 9.553971 2.745194 10.622558 10.893546 46 H 7.358427 6.627626 2.668642 8.615071 7.987283 47 H 11.258209 11.187089 4.656342 12.625295 12.564216 48 H 9.781318 8.837878 4.629392 11.011269 10.165689 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073517 8.852809 0.000000 24 C 7.808046 2.539194 9.807584 0.000000 25 C 2.089957 7.664439 5.631872 7.932324 0.000000 26 C 8.857079 3.028820 11.109149 1.403415 9.055295 27 C 7.962332 3.776224 9.767670 1.402980 7.730440 28 C 9.890788 4.412160 12.213934 2.425587 9.875031 29 C 9.095265 4.958604 11.002282 2.426154 8.670882 30 C 10.003802 5.220000 12.171362 2.803584 9.704597 31 C 11.227740 6.625273 13.442016 4.232499 10.778093 32 H 4.949314 4.213000 4.839764 5.688343 6.038049 33 H 3.201253 3.825259 6.132857 4.645074 3.870572 34 H 2.647804 4.607900 5.110942 6.047250 4.137261 35 H 6.405301 4.866567 5.734290 4.896551 6.523021 36 H 6.152432 5.780690 4.321929 6.396356 6.579975 37 H 7.008540 4.632715 5.936062 5.357763 7.591880 38 H 3.678725 5.670385 5.129835 5.621478 3.142205 39 H 4.691789 7.284381 3.373665 7.428695 4.286329 40 H 5.045804 8.512333 2.162480 9.984715 6.327340 41 H 5.781840 9.438570 2.145062 9.846779 5.547286 42 H 1.081159 6.943685 5.168456 8.197975 3.149533 43 H 7.613166 1.080621 9.823963 2.948923 8.471206 44 H 3.135537 8.483202 6.223107 8.494851 1.081424 45 H 9.016608 2.732668 11.352775 2.165018 9.442223 46 H 7.353381 4.039891 8.862689 2.146716 7.014173 47 H 10.746640 5.072575 13.204201 3.408813 10.791522 48 H 9.416356 5.900278 11.155547 3.409578 8.764142 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412599 2.412169 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809074 6.140960 8.076901 7.520169 8.393511 33 H 5.727330 4.951823 6.827976 6.189668 7.032477 34 H 7.076076 6.504550 8.294676 7.811410 8.625150 35 H 6.233220 4.686399 7.173816 5.873079 7.024590 36 H 7.689889 6.364677 8.749182 7.605059 8.717505 37 H 6.515953 5.551564 7.614023 6.803146 7.744530 38 H 6.946676 5.273944 7.800534 6.349398 7.545232 39 H 8.816278 7.031317 9.703132 8.107512 9.392815 40 H 11.152206 10.244772 12.389583 11.576177 12.589729 41 H 11.226819 9.501264 12.161817 10.581848 11.873468 42 H 9.178229 8.513916 10.292425 9.702814 10.536565 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616587 8.142392 10.324006 8.960539 10.027187 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398642 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793916 0.000000 33 H 8.349576 3.256750 0.000000 34 H 9.986058 2.608692 1.779508 0.000000 35 H 8.266575 3.059483 4.256106 4.744457 0.000000 36 H 9.996906 2.498633 4.714387 4.530196 1.776284 37 H 9.054034 2.475975 4.852745 4.878191 1.774341 38 H 8.712057 4.034418 2.594931 3.459953 3.484900 39 H 10.541869 4.311111 4.529481 4.582908 3.539237 40 H 13.947537 4.494091 6.149523 4.651343 6.448829 41 H 13.018729 5.798438 6.603173 6.119730 5.557031 42 H 11.806753 4.913058 3.585201 2.548466 6.840995 43 H 6.636066 5.145942 4.666820 5.390120 5.922855 44 H 11.003141 6.969286 4.764967 5.189421 7.118214 45 H 4.581693 6.841637 5.921450 7.089526 6.700870 46 H 4.598290 5.573128 4.474418 6.004476 3.824881 47 H 2.675035 8.954897 7.711466 9.130708 8.194664 48 H 2.675932 8.049127 6.686618 8.339480 6.087587 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985394 4.818032 0.000000 39 H 3.156935 4.701301 2.419881 0.000000 40 H 4.946945 6.144636 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500049 4.299844 42 H 6.419366 7.185843 4.509530 5.359260 4.685705 43 H 6.815909 5.592992 6.665683 8.345513 9.351619 44 H 7.263747 8.337788 3.666705 4.672408 7.145969 45 H 8.002556 6.731911 7.467765 9.319652 11.188629 46 H 5.531301 4.935270 4.372113 6.015916 9.490384 47 H 9.736095 8.529798 8.827673 10.759597 13.291319 48 H 7.849256 7.213568 6.441368 8.084067 11.919408 41 42 43 44 45 41 H 0.000000 42 H 6.242415 0.000000 43 H 10.483949 7.607973 0.000000 44 H 5.816718 4.166479 9.292087 0.000000 45 H 11.664032 9.214888 2.259808 10.086271 0.000000 46 H 8.483760 7.969279 4.792892 7.401301 4.297257 47 H 13.212225 11.100673 4.707228 11.247427 2.453507 48 H 10.526905 10.113434 6.344824 8.934601 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740152 0.0625197 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3882693909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000475 -0.000002246 -0.000001638 2 9 0.000000308 -0.000001922 -0.000000389 3 9 -0.000000122 0.000001221 0.000000301 4 8 -0.000000439 0.000001188 0.000000664 5 7 0.000000611 -0.000001336 0.000002455 6 7 -0.000000031 0.000000226 -0.000001304 7 7 -0.000000731 0.000000267 0.000003472 8 7 -0.000000162 -0.000000577 0.000004124 9 7 -0.000000192 0.000001949 -0.000000580 10 6 0.000000041 0.000000184 -0.000000023 11 6 0.000000108 -0.000000342 -0.000001243 12 6 0.000000129 -0.000001012 0.000001349 13 6 0.000000011 0.000000348 0.000000239 14 6 -0.000000033 0.000000931 -0.000002274 15 6 0.000000273 -0.000001420 -0.000001522 16 6 0.000000042 -0.000000533 -0.000000158 17 6 -0.000000258 0.000001621 0.000000520 18 6 0.000000161 -0.000001088 -0.000001454 19 6 0.000000285 -0.000000385 0.000000166 20 6 -0.000000246 0.000002039 0.000000450 21 6 0.000000328 -0.000001433 0.000003362 22 6 0.000000477 -0.000002599 -0.000001743 23 6 -0.000000507 0.000000927 0.000000112 24 6 0.000000071 -0.000000364 -0.000001244 25 6 -0.000000053 0.000000697 0.000004386 26 6 0.000000259 -0.000001211 -0.000001355 27 6 -0.000000043 0.000000989 -0.000000827 28 6 0.000000391 -0.000000461 -0.000001493 29 6 -0.000000136 0.000001567 -0.000000654 30 6 -0.000000099 0.000000800 -0.000000872 31 6 -0.000000694 0.000001268 -0.000000482 32 1 0.000000232 -0.000000999 -0.000001708 33 1 0.000000183 -0.000001227 0.000001199 34 1 0.000000427 -0.000002075 0.000000825 35 1 -0.000000251 0.000001670 -0.000002058 36 1 -0.000000158 0.000001302 -0.000002298 37 1 -0.000000013 0.000000607 -0.000003347 38 1 -0.000000273 0.000001114 0.000001625 39 1 -0.000000490 0.000002448 0.000000650 40 1 0.000000140 -0.000001145 -0.000000312 41 1 -0.000000574 0.000002981 0.000000716 42 1 0.000000390 -0.000002551 0.000003100 43 1 0.000000622 -0.000003198 -0.000001804 44 1 -0.000000334 0.000001045 0.000005143 45 1 0.000000440 -0.000002200 -0.000001798 46 1 -0.000000279 0.000001514 -0.000000576 47 1 0.000000182 -0.000001149 -0.000001502 48 1 -0.000000471 0.000002573 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000096 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= -4.46D-11 DEPred=-1.45D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.20261335D-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: 0.35539 0.64461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 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0.00215 D80 -3.13938 -0.00000 0.00000 -0.00000 0.00000 -3.13938 D81 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 -0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 -0.00000 0.00000 3.13215 D84 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00131 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 0.00000 0.00001 -0.00000 0.00001 -3.13623 D87 3.13909 -0.00000 -0.00001 -0.00000 -0.00001 3.13908 D88 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 D89 -3.05430 0.00000 0.00003 -0.00000 0.00003 -3.05427 D90 0.08787 0.00000 0.00004 -0.00000 0.00003 0.08790 D91 0.09125 0.00000 0.00004 -0.00000 0.00003 0.09129 D92 -3.04976 0.00000 0.00004 -0.00000 0.00004 -3.04973 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 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3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.225390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571737 2 9 0 -3.568843 -1.114872 1.743981 3 9 0 -7.012118 -1.112372 -1.424078 4 8 0 -0.871095 0.270612 -1.266943 5 7 0 -2.118245 2.042417 0.710882 6 7 0 1.546818 -1.022799 0.238437 7 7 0 -1.809859 2.736459 -0.406736 8 7 0 -3.471557 3.764276 0.718455 9 7 0 8.643705 0.965868 -1.664660 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262966 12 6 0 -1.428082 0.804229 1.013341 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805900 -2.525824 -0.929197 15 6 0 0.475537 -1.388871 0.874220 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518008 -0.261955 -1.770235 18 6 0 2.648907 -0.973436 1.062965 19 6 0 -5.305006 -1.120570 0.183588 20 6 0 -4.850697 -0.475121 -2.109715 21 6 0 -3.110343 2.667028 1.364993 22 6 0 2.401548 -1.319450 2.369134 23 6 0 -5.723649 -0.901297 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756997 -0.358230 26 6 0 5.123768 -0.594159 1.256827 27 6 0 4.009817 -0.135940 -0.835960 28 6 0 6.332511 -0.201105 0.706609 29 6 0 5.213783 0.258826 -1.397577 30 6 0 6.385037 0.229462 -0.627710 31 6 0 7.630010 0.635300 -1.199670 32 1 0 -1.532180 -2.011898 1.029108 33 1 0 -0.368556 1.026911 1.163419 34 1 0 -1.846968 0.412235 1.940027 35 1 0 -0.149325 -2.116084 -1.698033 36 1 0 -1.796410 -2.689594 -1.361307 37 1 0 -0.407165 -3.491253 -0.606833 38 1 0 -1.060916 1.227213 -1.329407 39 1 0 -2.812356 0.062968 -2.526413 40 1 0 -5.990989 -1.455112 0.952548 41 1 0 -5.211083 -0.316731 -3.119859 42 1 0 -3.525294 2.297372 2.292395 43 1 0 3.084628 -1.357243 3.205624 44 1 0 -2.664886 4.518219 -1.126243 45 1 0 5.105338 -0.931650 2.287824 46 1 0 3.098894 -0.115138 -1.423496 47 1 0 7.238911 -0.227613 1.301976 48 1 0 5.253824 0.591349 -2.429474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801191 7 N 5.938622 4.748932 6.550724 2.775181 1.351247 8 N 7.163054 4.986708 6.395915 4.786428 2.190048 9 N 9.353604 12.848916 15.794992 9.548455 11.073470 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400743 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828397 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602816 25 C 7.080383 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561679 7.726341 27 C 4.975406 8.065388 11.080720 4.916741 6.685141 28 C 6.079799 9.997395 13.544348 7.483941 8.743494 29 C 6.293331 9.428199 12.302582 6.086291 7.834885 30 C 6.767833 10.320459 13.487716 7.284351 8.796843 31 C 8.192770 11.710785 14.747767 8.509190 10.032879 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281916 3.894370 7.443695 2.594454 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941211 2.530436 5.193519 36 H 4.784082 3.906927 5.449329 3.102891 5.175855 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456308 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697113 44 H 8.014276 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693144 12.674527 7.056881 7.969440 46 H 4.904955 7.449234 10.160071 3.991757 6.035657 47 H 6.779534 10.853117 14.536369 8.521724 9.646700 48 H 7.116723 9.907994 12.424444 6.242514 8.143392 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611990 10.676814 12.660565 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422990 1.547222 13 C 4.672472 3.426077 4.412437 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871848 2.558050 16 C 5.521876 4.314762 4.692221 12.926492 2.578010 17 C 5.501464 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441289 19 C 6.852741 5.238436 5.244935 14.224479 3.868080 20 C 6.836809 4.739312 5.279495 13.578417 3.844316 21 C 6.047569 2.198887 1.323798 12.256851 3.604879 22 C 2.314830 6.472388 7.941182 7.775520 4.816918 23 C 7.397402 5.390797 5.497435 14.498383 4.333290 24 C 2.453697 6.695436 8.589960 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708216 4.126834 26 C 3.743718 7.869920 9.652223 4.833087 6.837287 27 C 2.829702 6.504117 8.578978 4.834629 5.611658 28 C 4.878240 8.727371 10.575639 3.510892 7.936244 29 C 4.214942 7.513452 9.602130 3.512209 6.903752 30 C 5.072153 8.572642 10.557439 2.592131 7.970551 31 C 6.467045 9.703336 11.692497 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445772 2.160033 34 H 4.058634 3.303134 3.920167 11.106507 2.194103 35 H 2.796799 5.288855 7.173233 9.317560 2.830947 36 H 4.063810 5.509396 6.984552 11.065732 2.767571 37 H 3.259722 6.386860 7.986839 10.144120 3.502147 38 H 3.784305 1.920953 4.054827 9.713927 1.934193 39 H 5.275005 3.556063 4.966226 11.523852 2.708455 40 H 7.583889 6.074436 5.800375 15.062709 4.730981 41 H 7.579307 5.315198 5.866278 13.989918 4.713850 42 H 6.400671 3.228130 2.152204 12.865291 4.014451 43 H 3.358708 7.332363 8.683291 7.747248 5.836505 44 H 7.092508 2.103195 2.149898 11.865636 4.960894 45 H 4.107477 8.278625 9.903422 5.634071 7.128744 46 H 2.448430 5.767257 7.925190 5.654349 4.831219 47 H 5.844944 9.673969 11.445078 3.492675 8.914865 48 H 4.844080 7.654317 9.803530 3.495211 7.231054 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171472 6.703843 8.343153 6.608403 4.731174 27 C 5.220689 5.820188 7.063429 5.376929 4.121370 28 C 7.362930 7.831448 9.446998 7.683560 5.978547 29 C 6.583095 7.086914 8.333329 6.649078 5.506990 30 C 7.545432 8.004264 9.448409 7.706625 6.308485 31 C 8.919913 9.326038 10.747602 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358794 6.879183 8.610629 6.916166 4.862344 46 H 4.567009 5.222731 6.218399 4.615534 3.712667 47 H 8.302762 8.732971 10.430683 8.659035 6.875662 48 H 7.045931 7.519718 8.582970 6.977668 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820055 4.534111 4.997552 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245188 5.578933 5.080778 26 C 9.131360 9.162628 2.511249 10.497061 10.527950 27 C 8.120320 7.586627 2.481812 9.422044 8.958025 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441335 8.755241 3.761825 10.726031 10.116302 30 C 10.472352 9.980839 4.273642 11.795673 11.354933 31 C 11.817830 11.198612 5.702538 13.126733 12.563012 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471772 5.749704 34 H 2.893094 4.124676 4.785625 4.170444 5.119590 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094394 4.392809 5.368611 43 H 7.579189 8.339882 2.219944 8.920465 9.591681 44 H 5.792389 4.898225 7.949043 6.362533 5.538811 45 H 9.254307 9.553975 2.745193 10.622560 10.893549 46 H 7.358405 6.627607 2.668642 8.615054 7.987269 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781296 8.837859 4.629392 11.011251 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808009 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631885 7.932288 0.000000 26 C 8.857066 3.028821 11.109148 1.403415 9.055284 27 C 7.962255 3.776222 9.767660 1.402980 7.730356 28 C 9.890761 4.412160 12.213931 2.425587 9.875004 29 C 9.095180 4.958602 11.002272 2.426154 8.670787 30 C 10.003741 5.219999 12.171355 2.803583 9.704532 31 C 11.227671 6.625272 13.442008 4.232498 10.778017 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645042 3.870572 34 H 2.647805 4.607901 5.110944 6.047226 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632707 5.936066 5.357778 7.591881 38 H 3.678724 5.670393 5.129835 5.621463 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168472 8.197938 3.149534 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483206 6.223119 8.494814 1.081424 45 H 9.016625 2.732669 11.352777 2.165018 9.442244 46 H 7.353281 4.039889 8.862676 2.146716 7.014060 47 H 10.746627 5.072575 13.204201 3.408813 10.791511 48 H 9.416247 5.900277 11.155533 3.409578 8.764016 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809074 6.140963 8.076901 7.520173 8.393513 33 H 5.727322 4.951757 6.827957 6.189601 7.032431 34 H 7.076068 6.504501 8.294659 7.811359 8.625114 35 H 6.233214 4.686427 7.173816 5.873108 7.024604 36 H 7.689885 6.364700 8.749183 7.605083 8.717518 37 H 6.515949 5.551608 7.614028 6.803192 7.744556 38 H 6.946677 5.273900 7.800527 6.349352 7.545204 39 H 8.816279 7.031304 9.703131 8.107498 9.392807 40 H 11.152204 10.244760 12.389579 11.576164 12.589719 41 H 11.226820 9.501257 12.161816 10.581840 11.873463 42 H 9.178214 8.513842 10.292396 9.702732 10.536504 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616577 8.142305 10.323978 8.960439 10.027117 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349527 3.256750 0.000000 34 H 9.986018 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054064 2.475975 4.852740 4.878191 1.774342 38 H 8.712026 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311107 4.529482 4.582908 3.539239 40 H 13.947526 4.494090 6.149525 4.651345 6.448837 41 H 13.018723 5.798434 6.603174 6.119731 5.557036 42 H 11.806684 4.913064 3.585198 2.548467 6.840999 43 H 6.636063 5.145942 4.666827 5.390123 5.922849 44 H 11.003060 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841634 5.921467 7.089538 6.700853 46 H 4.598290 5.573133 4.474329 6.004411 3.824929 47 H 2.675034 8.954897 7.711459 9.130702 8.194657 48 H 2.675932 8.049132 6.686535 8.339416 6.087628 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701299 2.419882 0.000000 40 H 4.946955 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592981 6.665693 8.345518 9.351618 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002540 6.731886 7.467781 9.319658 11.188630 46 H 5.531337 4.935335 4.372045 6.015897 9.490368 47 H 9.736090 8.529793 8.827675 10.759599 13.291317 48 H 7.849290 7.213629 6.441305 8.084048 11.919391 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214901 2.259813 10.086293 0.000000 46 H 8.483749 7.969185 4.792889 7.401183 4.297256 47 H 13.212226 11.100657 4.707229 11.247416 2.453508 48 H 10.526894 10.113331 6.344820 8.934466 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888658834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1314 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000560 -0.000002583 -0.000001789 2 9 0.000000365 -0.000001885 -0.000000360 3 9 -0.000000192 0.000001224 0.000000271 4 8 -0.000000199 0.000001166 0.000000489 5 7 -0.000000166 -0.000000809 0.000002854 6 7 0.000000169 -0.000000208 -0.000001335 7 7 0.000000085 0.000000343 0.000002935 8 7 0.000000153 -0.000001129 0.000004641 9 7 -0.000000276 0.000001908 -0.000000563 10 6 0.000000005 0.000000071 0.000000157 11 6 0.000000067 -0.000000341 -0.000001389 12 6 0.000000200 -0.000001132 0.000001142 13 6 -0.000000047 0.000000392 0.000000207 14 6 -0.000000103 0.000000877 -0.000002326 15 6 0.000000148 -0.000000897 -0.000001282 16 6 0.000000009 -0.000000635 -0.000000043 17 6 -0.000000362 0.000001677 0.000000410 18 6 0.000000185 -0.000001036 -0.000001330 19 6 0.000000083 -0.000000345 -0.000000104 20 6 -0.000000425 0.000001956 0.000000541 21 6 0.000000090 -0.000001325 0.000003290 22 6 0.000000441 -0.000002349 -0.000001650 23 6 -0.000000154 0.000000951 0.000000258 24 6 0.000000165 -0.000000412 -0.000001168 25 6 -0.000000351 0.000000433 0.000004440 26 6 0.000000335 -0.000001117 -0.000001457 27 6 -0.000000136 0.000000948 -0.000000864 28 6 0.000000115 -0.000000495 -0.000001447 29 6 -0.000000052 0.000001529 -0.000000537 30 6 0.000000030 0.000000827 -0.000000914 31 6 -0.000000621 0.000001286 -0.000000506 32 1 0.000000244 -0.000001105 -0.000001642 33 1 0.000000233 -0.000001198 0.000001195 34 1 0.000000337 -0.000002033 0.000000841 35 1 -0.000000250 0.000001699 -0.000002016 36 1 -0.000000178 0.000001309 -0.000002289 37 1 -0.000000018 0.000000591 -0.000003353 38 1 -0.000000306 0.000001360 0.000001536 39 1 -0.000000445 0.000002466 0.000000667 40 1 0.000000234 -0.000001151 -0.000000283 41 1 -0.000000560 0.000002990 0.000000733 42 1 0.000000419 -0.000002405 0.000002943 43 1 0.000000620 -0.000003168 -0.000001873 44 1 -0.000000306 0.000001021 0.000005131 45 1 0.000000433 -0.000002165 -0.000001797 46 1 -0.000000285 0.000001481 -0.000000616 47 1 0.000000201 -0.000001122 -0.000001478 48 1 -0.000000491 0.000002540 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005131 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000054 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= -2.09D-11 DEPred=-3.23D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.40591602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52956 0.47044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 -0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 0.00000 1.90613 A27 2.14886 0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.216357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718958 2.571736 2 9 0 -3.568843 -1.114879 1.743977 3 9 0 -7.012116 -1.112373 -1.424085 4 8 0 -0.871095 0.270621 -1.266939 5 7 0 -2.118251 2.042416 0.710891 6 7 0 1.546819 -1.022797 0.238435 7 7 0 -1.809864 2.736463 -0.406725 8 7 0 -3.471568 3.764272 0.718467 9 7 0 8.643711 0.965850 -1.664666 10 6 0 -1.558203 -0.216465 -0.142141 11 6 0 -0.888702 -1.568573 0.262964 12 6 0 -1.428086 0.804228 1.013346 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805897 -2.525817 -0.929202 15 6 0 0.475538 -1.388868 0.874218 16 6 0 -3.968698 -0.894943 0.470485 17 6 0 -3.518007 -0.261949 -1.770236 18 6 0 2.648908 -0.973432 1.062964 19 6 0 -5.305006 -1.120574 0.183583 20 6 0 -4.850695 -0.475116 -2.109717 21 6 0 -3.110352 2.667022 1.365001 22 6 0 2.401548 -1.319444 2.369134 23 6 0 -5.723647 -0.901297 -1.120651 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651664 3.756998 -0.358217 26 6 0 5.123766 -0.594135 1.256834 27 6 0 4.009825 -0.135967 -0.835970 28 6 0 6.332510 -0.201087 0.706614 29 6 0 5.213791 0.258795 -1.397588 30 6 0 6.385041 0.229452 -0.627714 31 6 0 7.630015 0.635286 -1.199675 32 1 0 -1.532178 -2.011898 1.029104 33 1 0 -0.368560 1.026913 1.163426 34 1 0 -1.846971 0.412231 1.940031 35 1 0 -0.149323 -2.116074 -1.698037 36 1 0 -1.796407 -2.689588 -1.361312 37 1 0 -0.407160 -3.491246 -0.606841 38 1 0 -1.060918 1.227221 -1.329400 39 1 0 -2.812355 0.062978 -2.526411 40 1 0 -5.990988 -1.455120 0.952541 41 1 0 -5.211080 -0.316722 -3.119861 42 1 0 -3.525303 2.297361 2.292401 43 1 0 3.084628 -1.357237 3.205624 44 1 0 -2.664895 4.518223 -1.126227 45 1 0 5.105332 -0.931604 2.287838 46 1 0 3.098904 -0.115181 -1.423512 47 1 0 7.238907 -0.227577 1.301987 48 1 0 5.253836 0.591296 -2.429491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082209 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333399 8.719367 3.128161 4.801197 7 N 5.938616 4.748933 6.550724 2.775182 1.351247 8 N 7.163048 4.986707 6.395911 4.786428 2.190048 9 N 9.353604 12.848921 15.794993 9.548459 11.073486 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678655 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095180 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479947 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256534 9.976978 4.400743 5.652000 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965203 3.828396 6.106275 4.205249 1.342482 22 C 1.712682 6.006516 10.151278 5.143882 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195814 6.602823 25 C 7.080376 5.384759 6.622718 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561676 7.726336 27 C 4.975407 8.065396 11.080723 4.916750 6.685166 28 C 6.079800 9.997396 13.544347 7.483939 8.743494 29 C 6.293331 9.428207 12.302585 6.086300 7.834911 30 C 6.767833 10.320463 13.487717 7.284355 8.796856 31 C 8.192770 11.710789 14.747768 8.509194 10.032894 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281910 3.894371 7.443695 2.594454 2.073030 34 H 3.417222 2.309837 6.349835 3.355151 2.059583 35 H 4.381178 4.954086 6.941209 2.530437 5.193520 36 H 4.784084 3.906925 5.449327 3.102892 5.175854 37 H 3.818360 4.601055 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857470 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871466 3.456306 6.131592 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697110 44 H 8.014270 6.386473 7.119738 4.612986 3.131045 45 H 4.436514 8.693141 12.674525 7.056874 7.969423 46 H 4.904955 7.449244 10.160075 3.991774 6.035695 47 H 6.779534 10.853116 14.536367 8.521720 9.646692 48 H 7.116724 9.908004 12.424448 6.242527 8.143428 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952026 2.254707 0.000000 9 N 7.611989 10.676831 12.660587 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.423001 1.547222 13 C 4.672473 3.426078 4.412435 11.827512 1.535093 14 C 3.026172 5.382613 7.027505 10.100878 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521878 4.314762 4.692219 12.926496 2.578010 17 C 5.501465 3.710443 4.733524 12.223993 2.548253 18 C 1.377274 5.983641 7.747563 6.865744 4.441290 19 C 6.852742 5.238436 5.244932 14.224482 3.868080 20 C 6.836810 4.739312 5.279491 13.578418 3.844316 21 C 6.047575 2.198887 1.323798 12.256870 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497431 14.498385 4.333290 24 C 2.453697 6.695443 8.589969 5.395712 5.549994 25 C 6.389813 1.323809 1.353345 11.708237 4.126834 26 C 3.743719 7.869914 9.652218 4.833087 6.837285 27 C 2.829701 6.504144 8.579007 4.834629 5.611667 28 C 4.878241 8.727370 10.575639 3.510892 7.936244 29 C 4.214941 7.513480 9.602162 3.512208 6.903761 30 C 5.072153 8.572655 10.557457 2.592130 7.970555 31 C 6.467045 9.703352 11.692517 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953913 2.732269 4.161704 9.445786 2.160033 34 H 4.058639 3.303134 3.920167 11.106518 2.194103 35 H 2.796797 5.288856 7.173232 9.317554 2.830947 36 H 4.063809 5.509396 6.984551 11.065726 2.767572 37 H 3.259719 6.386861 7.986838 10.144110 3.502147 38 H 3.784307 1.920954 4.054827 9.713935 1.934193 39 H 5.275005 3.556062 4.966223 11.523854 2.708455 40 H 7.583890 6.074436 5.800373 15.062712 4.730981 41 H 7.579308 5.315197 5.866275 13.989919 4.713850 42 H 6.400677 3.228130 2.152204 12.865310 4.014450 43 H 3.358708 7.332360 8.683289 7.747249 5.836503 44 H 7.092514 2.103195 2.149898 11.865658 4.960894 45 H 4.107479 8.278607 9.903403 5.634070 7.128739 46 H 2.448428 5.767299 7.925234 5.654349 4.831233 47 H 5.844945 9.673959 11.445070 3.492674 8.914862 48 H 4.844079 7.654357 9.803575 3.495211 7.231066 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073099 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567738 7.048567 5.332422 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171473 6.703839 8.343151 6.608407 4.731174 27 C 5.220688 5.820207 7.063436 5.376919 4.121369 28 C 7.362930 7.831448 9.446998 7.683561 5.978547 29 C 6.583094 7.086933 8.333335 6.649067 5.506990 30 C 7.545432 8.004274 9.448412 7.706621 6.308485 31 C 8.919913 9.326049 10.747605 9.012788 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100561 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462838 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358797 6.879171 8.610625 6.916176 4.862345 46 H 4.567007 5.222760 6.218409 4.615515 3.712666 47 H 8.302763 8.732966 10.430681 8.659040 6.875662 48 H 7.045930 7.519744 8.582979 6.977652 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823787 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309845 6.820059 4.534108 4.997549 22 C 6.660714 7.300260 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919244 7.804684 1.470268 9.270603 9.173233 25 C 4.905291 4.346986 7.245191 5.578932 5.080776 26 C 9.131360 9.162627 2.511249 10.497060 10.527948 27 C 8.120326 7.586631 2.481812 9.422049 8.958028 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441341 8.755246 3.761825 10.726036 10.116305 30 C 10.472356 9.980841 4.273642 11.795676 11.354934 31 C 11.817833 11.198614 5.702537 13.126736 12.563013 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492944 3.621683 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558648 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004090 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094399 4.392805 5.368607 43 H 7.579189 8.339881 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949046 6.362532 5.538810 45 H 9.254304 9.553972 2.745194 10.622558 10.893546 46 H 7.358414 6.627614 2.668642 8.615061 7.987275 47 H 11.258205 11.187087 4.656342 12.625292 12.564214 48 H 9.781304 8.837866 4.629392 11.011258 10.165680 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808018 2.539194 9.807581 0.000000 25 C 2.089958 7.664441 5.631883 7.932296 0.000000 26 C 8.857062 3.028821 11.109147 1.403415 9.055278 27 C 7.962282 3.776223 9.767663 1.402980 7.730385 28 C 9.890761 4.412160 12.213931 2.425587 9.875003 29 C 9.095208 4.958603 11.002275 2.426154 8.670819 30 C 10.003757 5.219999 12.171356 2.803583 9.704548 31 C 11.227688 6.625272 13.442009 4.232498 10.778036 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645050 3.870572 34 H 2.647805 4.607900 5.110944 6.047232 4.137262 35 H 6.405302 4.866563 5.734296 4.896556 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357774 7.591881 38 H 3.678723 5.670390 5.129835 5.621466 3.142204 39 H 4.691795 7.284383 3.373665 7.428692 4.286335 40 H 5.045815 8.512332 2.162479 9.984711 6.327349 41 H 5.781849 9.438571 2.145062 9.846777 5.547296 42 H 1.081159 6.943683 5.168468 8.197947 3.149533 43 H 7.613168 1.080621 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494822 1.081424 45 H 9.016607 2.732669 11.352775 2.165018 9.442223 46 H 7.353320 4.039890 8.862681 2.146716 7.014105 47 H 10.746620 5.072575 13.204199 3.408813 10.791502 48 H 9.416286 5.900278 11.155538 3.409578 8.764062 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520171 8.393513 33 H 5.727318 4.951780 6.827957 6.189624 7.032443 34 H 7.076066 6.504518 8.294660 7.811377 8.625123 35 H 6.233219 4.686416 7.173819 5.873096 7.024600 36 H 7.689889 6.364691 8.749185 7.605074 8.717514 37 H 6.515955 5.551590 7.614031 6.803174 7.744549 38 H 6.946672 5.273916 7.800525 6.349368 7.545211 39 H 8.816277 7.031309 9.703130 8.107503 9.392809 40 H 11.152204 10.244764 12.389579 11.576169 12.589722 41 H 11.226819 9.501259 12.161815 10.581842 11.873464 42 H 9.178211 8.513868 10.292397 9.702760 10.536520 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616570 8.142335 10.323976 8.960472 10.027134 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873786 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349540 3.256750 0.000000 34 H 9.986028 2.608694 1.779508 0.000000 35 H 8.266586 3.059483 4.256101 4.744456 0.000000 36 H 9.996916 2.498634 4.714385 4.530199 1.776284 37 H 9.054054 2.475975 4.852741 4.878191 1.774342 38 H 8.712034 4.034416 2.594930 3.459951 3.484898 39 H 10.541862 4.311108 4.529481 4.582908 3.539239 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018724 5.798435 6.603174 6.119731 5.557035 42 H 11.806702 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922851 44 H 11.003080 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841636 5.921451 7.089526 6.700863 46 H 4.598289 5.573130 4.474364 6.004437 3.824907 47 H 2.675034 8.954898 7.711452 9.130697 8.194663 48 H 2.675932 8.049130 6.686565 8.339439 6.087611 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359264 4.685717 43 H 6.815905 5.592984 6.665689 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672415 7.145978 45 H 8.002550 6.731902 7.467769 9.319654 11.188629 46 H 5.531321 4.935307 4.372073 6.015905 9.490374 47 H 9.736095 8.529801 8.827668 10.759596 13.291317 48 H 7.849276 7.213604 6.441329 8.084055 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607973 0.000000 44 H 5.816729 4.166479 9.292092 0.000000 45 H 11.664033 9.214885 2.259810 10.086272 0.000000 46 H 8.483753 7.969222 4.792891 7.401229 4.297257 47 H 13.212224 11.100651 4.707229 11.247406 2.453507 48 H 10.526898 10.113368 6.344822 8.934515 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887099865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3652 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000487 -0.000002602 -0.000001825 2 9 0.000000351 -0.000001876 -0.000000389 3 9 -0.000000241 0.000001219 0.000000267 4 8 -0.000000259 0.000001249 0.000000529 5 7 0.000000149 -0.000000766 0.000002404 6 7 0.000000032 -0.000000235 -0.000001207 7 7 -0.000000200 0.000000353 0.000003204 8 7 -0.000000007 -0.000000755 0.000004504 9 7 -0.000000328 0.000001903 -0.000000539 10 6 -0.000000009 0.000000078 0.000000153 11 6 0.000000114 -0.000000300 -0.000001301 12 6 0.000000176 -0.000001078 0.000001185 13 6 -0.000000091 0.000000373 0.000000134 14 6 -0.000000095 0.000000902 -0.000002323 15 6 0.000000229 -0.000000887 -0.000001388 16 6 0.000000145 -0.000000604 -0.000000066 17 6 -0.000000287 0.000001664 0.000000519 18 6 0.000000198 -0.000001011 -0.000001436 19 6 0.000000083 -0.000000359 -0.000000016 20 6 -0.000000363 0.000001977 0.000000496 21 6 0.000000156 -0.000001506 0.000003415 22 6 0.000000509 -0.000002346 -0.000001660 23 6 -0.000000210 0.000000958 0.000000193 24 6 0.000000093 -0.000000407 -0.000001229 25 6 -0.000000090 0.000000142 0.000004407 26 6 0.000000271 -0.000001160 -0.000001423 27 6 -0.000000149 0.000000947 -0.000000826 28 6 0.000000155 -0.000000549 -0.000001304 29 6 -0.000000263 0.000001533 -0.000000588 30 6 -0.000000101 0.000000812 -0.000000897 31 6 -0.000000263 0.000001391 -0.000000658 32 1 0.000000254 -0.000001103 -0.000001662 33 1 0.000000165 -0.000001206 0.000001197 34 1 0.000000346 -0.000002026 0.000000844 35 1 -0.000000264 0.000001681 -0.000002009 36 1 -0.000000172 0.000001302 -0.000002295 37 1 -0.000000016 0.000000576 -0.000003360 38 1 -0.000000264 0.000001283 0.000001514 39 1 -0.000000476 0.000002443 0.000000679 40 1 0.000000202 -0.000001152 -0.000000270 41 1 -0.000000570 0.000002981 0.000000731 42 1 0.000000336 -0.000002445 0.000003108 43 1 0.000000647 -0.000003176 -0.000001836 44 1 -0.000000337 0.000001044 0.000005143 45 1 0.000000445 -0.000002207 -0.000001789 46 1 -0.000000257 0.000001508 -0.000000585 47 1 0.000000247 -0.000001149 -0.000001469 48 1 -0.000000477 0.000002586 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001399 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 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -2.36D-11 DEPred=-1.22D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.02138845D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70394 0.29606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 -0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 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 0.000004 0.000004 NO Predicted change in Energy=-1.548388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718960 2.571737 2 9 0 -3.568843 -1.114877 1.743978 3 9 0 -7.012116 -1.112373 -1.424084 4 8 0 -0.871095 0.270618 -1.266940 5 7 0 -2.118250 2.042416 0.710889 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809863 2.736462 -0.406728 8 7 0 -3.471565 3.764273 0.718464 9 7 0 8.643709 0.965855 -1.664665 10 6 0 -1.558202 -0.216466 -0.142142 11 6 0 -0.888703 -1.568573 0.262965 12 6 0 -1.428085 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525819 -0.929200 15 6 0 0.475538 -1.388869 0.874219 16 6 0 -3.968699 -0.894942 0.470486 17 6 0 -3.518007 -0.261951 -1.770236 18 6 0 2.648907 -0.973433 1.062964 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850695 -0.475117 -2.109717 21 6 0 -3.110350 2.667024 1.364999 22 6 0 2.401548 -1.319445 2.369134 23 6 0 -5.723647 -0.901297 -1.120650 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651661 3.756998 -0.358220 26 6 0 5.123766 -0.594142 1.256832 27 6 0 4.009822 -0.135959 -0.835967 28 6 0 6.332510 -0.201092 0.706612 29 6 0 5.213788 0.258804 -1.397585 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630013 0.635290 -1.199674 32 1 0 -1.532178 -2.011898 1.029106 33 1 0 -0.368559 1.026912 1.163425 34 1 0 -1.846971 0.412232 1.940030 35 1 0 -0.149324 -2.116077 -1.698035 36 1 0 -1.796408 -2.689590 -1.361310 37 1 0 -0.407162 -3.491248 -0.606838 38 1 0 -1.060917 1.227218 -1.329402 39 1 0 -2.812354 0.062975 -2.526412 40 1 0 -5.990989 -1.455117 0.952542 41 1 0 -5.211080 -0.316724 -3.119861 42 1 0 -3.525301 2.297364 2.292399 43 1 0 3.084628 -1.357238 3.205624 44 1 0 -2.664892 4.518222 -1.126231 45 1 0 5.105334 -0.931617 2.287834 46 1 0 3.098901 -0.115169 -1.423507 47 1 0 7.238908 -0.227588 1.301983 48 1 0 5.253832 0.591312 -2.429486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938617 4.748933 6.550724 2.775182 1.351247 8 N 7.163049 4.986707 6.395912 4.786428 2.190048 9 N 9.353604 12.848919 15.794992 9.548457 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828396 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143882 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195813 6.602821 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561676 7.726337 27 C 4.975407 8.065394 11.080722 4.916747 6.685159 28 C 6.079800 9.997396 13.544347 7.483939 8.743494 29 C 6.293331 9.428205 12.302584 6.086297 7.834904 30 C 6.767833 10.320462 13.487716 7.284353 8.796853 31 C 8.192770 11.710788 14.747767 8.509192 10.032890 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281912 3.894370 7.443694 2.594455 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175854 37 H 3.818358 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456306 6.131593 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188820 6.697111 44 H 8.014271 6.386473 7.119738 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056875 7.969429 46 H 4.904955 7.449241 10.160073 3.991768 6.035684 47 H 6.779534 10.853116 14.536367 8.521721 9.646694 48 H 7.116723 9.908001 12.424446 6.242523 8.143417 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676826 12.660581 0.000000 10 C 3.230506 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422998 1.547222 13 C 4.672473 3.426077 4.412435 11.827510 1.535093 14 C 3.026173 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692219 12.926494 2.578010 17 C 5.501464 3.710443 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747562 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224480 3.868080 20 C 6.836809 4.739312 5.279492 13.578417 3.844316 21 C 6.047574 2.198887 1.323798 12.256865 3.604879 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497432 14.498384 4.333290 24 C 2.453697 6.695440 8.589967 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708231 4.126834 26 C 3.743719 7.869915 9.652219 4.833087 6.837285 27 C 2.829702 6.504136 8.578999 4.834629 5.611664 28 C 4.878240 8.727370 10.575639 3.510892 7.936243 29 C 4.214942 7.513472 9.602153 3.512208 6.903758 30 C 5.072153 8.572651 10.557452 2.592130 7.970553 31 C 6.467045 9.703347 11.692511 1.163215 9.288012 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445782 2.160033 34 H 4.058638 3.303134 3.920167 11.106515 2.194103 35 H 2.796797 5.288856 7.173233 9.317555 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767571 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934193 39 H 5.275005 3.556062 4.966224 11.523852 2.708455 40 H 7.583890 6.074436 5.800373 15.062711 4.730981 41 H 7.579307 5.315197 5.866276 13.989917 4.713850 42 H 6.400676 3.228130 2.152204 12.865305 4.014450 43 H 3.358708 7.332360 8.683289 7.747248 5.836503 44 H 7.092512 2.103195 2.149898 11.865651 4.960894 45 H 4.107478 8.278612 9.903408 5.634070 7.128740 46 H 2.448429 5.767287 7.925221 5.654349 4.831229 47 H 5.844944 9.673962 11.445072 3.492674 8.914862 48 H 4.844079 7.654345 9.803562 3.495211 7.231062 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703841 8.343152 6.608406 4.731174 27 C 5.220688 5.820201 7.063433 5.376922 4.121369 28 C 7.362930 7.831449 9.446998 7.683561 5.978547 29 C 6.583094 7.086928 8.333333 6.649071 5.506990 30 C 7.545432 8.004271 9.448411 7.706622 6.308485 31 C 8.919913 9.326046 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879175 8.610626 6.916173 4.862345 46 H 4.567007 5.222752 6.218406 4.615521 3.712666 47 H 8.302762 8.732968 10.430682 8.659039 6.875662 48 H 7.045930 7.519736 8.582976 6.977657 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820058 4.534109 4.997550 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905291 4.346986 7.245190 5.578932 5.080776 26 C 9.131360 9.162627 2.511249 10.497061 10.527948 27 C 8.120325 7.586629 2.481812 9.422047 8.958026 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441339 8.755244 3.761825 10.726034 10.116304 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702537 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471771 5.749704 34 H 2.893094 4.124676 4.785628 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392806 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949045 6.362532 5.538810 45 H 9.254305 9.553972 2.745193 10.622559 10.893547 46 H 7.358411 6.627611 2.668642 8.615058 7.987273 47 H 11.258206 11.187088 4.656342 12.625293 12.564214 48 H 9.781301 8.837863 4.629392 11.011255 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808015 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631883 7.932293 0.000000 26 C 8.857063 3.028821 11.109147 1.403415 9.055280 27 C 7.962275 3.776223 9.767662 1.402980 7.730377 28 C 9.890761 4.412160 12.213931 2.425587 9.875003 29 C 9.095200 4.958603 11.002274 2.426154 8.670810 30 C 10.003753 5.219999 12.171355 2.803583 9.704543 31 C 11.227684 6.625272 13.442008 4.232498 10.778030 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645048 3.870572 34 H 2.647805 4.607900 5.110943 6.047231 4.137262 35 H 6.405303 4.866563 5.734296 4.896556 6.523021 36 H 6.152439 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357776 7.591881 38 H 3.678724 5.670390 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168468 8.197945 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494819 1.081424 45 H 9.016612 2.732669 11.352776 2.165018 9.442229 46 H 7.353309 4.039890 8.862679 2.146716 7.014091 47 H 10.746622 5.072575 13.204199 3.408813 10.791504 48 H 9.416275 5.900277 11.155536 3.409577 8.764048 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727319 4.951774 6.827957 6.189618 7.032440 34 H 7.076067 6.504514 8.294660 7.811372 8.625121 35 H 6.233217 4.686419 7.173818 5.873100 7.024601 36 H 7.689888 6.364693 8.749184 7.605077 8.717515 37 H 6.515954 5.551596 7.614030 6.803180 7.744551 38 H 6.946673 5.273910 7.800525 6.349362 7.545209 39 H 8.816277 7.031307 9.703129 8.107500 9.392807 40 H 11.152204 10.244763 12.389579 11.576168 12.589721 41 H 11.226819 9.501258 12.161815 10.581841 11.873463 42 H 9.178212 8.513861 10.292398 9.702752 10.536516 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616572 8.142326 10.323976 8.960462 10.027129 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349537 3.256750 0.000000 34 H 9.986026 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996917 2.498634 4.714385 4.530198 1.776284 37 H 9.054057 2.475975 4.852741 4.878190 1.774342 38 H 8.712030 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947527 4.494091 6.149525 4.651345 6.448835 41 H 13.018722 5.798435 6.603174 6.119731 5.557035 42 H 11.806697 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390123 5.922850 44 H 11.003073 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921456 7.089530 6.700860 46 H 4.598289 5.573131 4.474354 6.004430 3.824913 47 H 2.675034 8.954897 7.711455 9.130699 8.194661 48 H 2.675932 8.049130 6.686557 8.339433 6.087616 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359265 4.685718 43 H 6.815905 5.592983 6.665690 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002547 6.731898 7.467772 9.319655 11.188630 46 H 5.531325 4.935316 4.372064 6.015902 9.490372 47 H 9.736093 8.529799 8.827669 10.759596 13.291317 48 H 7.849280 7.213612 6.441321 8.084052 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664033 9.214891 2.259811 10.086278 0.000000 46 H 8.483751 7.969211 4.792890 7.401215 4.297257 47 H 13.212224 11.100654 4.707229 11.247408 2.453507 48 H 10.526896 10.113358 6.344822 8.934500 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887806335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3105 1658. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000469 -0.000002596 -0.000001831 2 9 0.000000347 -0.000001883 -0.000000389 3 9 -0.000000254 0.000001215 0.000000262 4 8 -0.000000279 0.000001284 0.000000556 5 7 0.000000323 -0.000000791 0.000002227 6 7 -0.000000083 -0.000000264 -0.000001156 7 7 -0.000000330 0.000000375 0.000003370 8 7 -0.000000078 -0.000000611 0.000004426 9 7 -0.000000283 0.000001912 -0.000000557 10 6 -0.000000021 0.000000081 0.000000153 11 6 0.000000148 -0.000000301 -0.000001257 12 6 0.000000165 -0.000001070 0.000001201 13 6 -0.000000099 0.000000372 0.000000126 14 6 -0.000000095 0.000000904 -0.000002308 15 6 0.000000255 -0.000000874 -0.000001475 16 6 0.000000199 -0.000000590 -0.000000088 17 6 -0.000000277 0.000001667 0.000000541 18 6 0.000000229 -0.000001000 -0.000001455 19 6 0.000000059 -0.000000372 -0.000000007 20 6 -0.000000333 0.000001989 0.000000485 21 6 0.000000178 -0.000001566 0.000003441 22 6 0.000000508 -0.000002353 -0.000001639 23 6 -0.000000220 0.000000954 0.000000188 24 6 0.000000061 -0.000000403 -0.000001272 25 6 -0.000000010 0.000000074 0.000004370 26 6 0.000000331 -0.000001134 -0.000001409 27 6 -0.000000090 0.000000958 -0.000000866 28 6 0.000000205 -0.000000471 -0.000001487 29 6 -0.000000118 0.000001510 -0.000000498 30 6 -0.000000037 0.000000828 -0.000000938 31 6 -0.000000559 0.000001298 -0.000000526 32 1 0.000000255 -0.000001097 -0.000001681 33 1 0.000000141 -0.000001207 0.000001196 34 1 0.000000352 -0.000002029 0.000000849 35 1 -0.000000264 0.000001677 -0.000002015 36 1 -0.000000169 0.000001297 -0.000002297 37 1 -0.000000015 0.000000579 -0.000003369 38 1 -0.000000257 0.000001243 0.000001521 39 1 -0.000000492 0.000002443 0.000000686 40 1 0.000000200 -0.000001156 -0.000000265 41 1 -0.000000574 0.000002982 0.000000735 42 1 0.000000310 -0.000002467 0.000003159 43 1 0.000000666 -0.000003176 -0.000001811 44 1 -0.000000353 0.000001057 0.000005155 45 1 0.000000435 -0.000002192 -0.000001756 46 1 -0.000000262 0.000001486 -0.000000584 47 1 0.000000204 -0.000001134 -0.000001465 48 1 -0.000000489 0.000002549 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000043 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= 2.59D-11 DEPred=-1.55D-12 R=-1.67D+01 Trust test=-1.67D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.53535394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 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2.08303 A40 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 0.00000 0.00000 -0.00000 -0.00000 3.11228 D9 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98498 -0.00000 0.00000 -0.00000 -0.00000 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-0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91719 -0.00000 0.00000 -0.00000 -0.00000 -0.91719 D31 1.25162 -0.00000 0.00000 -0.00000 -0.00000 1.25162 D32 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00000 -0.00000 -2.98741 D34 -0.81860 -0.00000 0.00000 -0.00000 -0.00000 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17901 -0.00000 0.00000 -0.00000 -0.00000 1.17901 D37 -2.93537 -0.00000 0.00000 -0.00000 -0.00000 -2.93537 D38 -0.88697 -0.00000 0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 -0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 0.00000 0.00000 -0.00000 -0.00000 1.13180 D48 -3.09521 -0.00000 0.00000 -0.00000 -0.00000 -3.09522 D49 0.05236 -0.00000 0.00000 -0.00000 -0.00000 0.05236 D50 1.12805 -0.00000 0.00000 -0.00000 -0.00000 1.12805 D51 -2.00756 -0.00000 0.00000 -0.00000 -0.00000 -2.00756 D52 -0.98448 -0.00000 0.00000 -0.00000 -0.00000 -0.98449 D53 2.16309 -0.00000 0.00000 -0.00000 -0.00000 2.16309 D54 1.12694 -0.00000 0.00000 -0.00000 -0.00000 1.12693 D55 -0.97573 -0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 -0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93477 -0.00000 0.00000 -0.00001 -0.00001 1.93476 D64 -1.23770 -0.00000 0.00000 -0.00001 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-3.14112 D83 3.13215 0.00000 0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D87 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D88 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05428 -0.00000 0.00000 -0.00004 -0.00004 -3.05433 D90 0.08789 -0.00000 0.00000 -0.00004 -0.00004 0.08785 D91 0.09127 -0.00000 0.00000 -0.00005 -0.00005 0.09122 D92 -3.04974 -0.00000 0.00000 -0.00005 -0.00005 -3.04979 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13700 D102 0.01134 -0.00000 0.00000 -0.00001 -0.00001 0.01133 D103 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00182 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.097866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718945 2.571736 2 9 0 -3.568845 -1.114896 1.743968 3 9 0 -7.012110 -1.112375 -1.424103 4 8 0 -0.871093 0.270639 -1.266928 5 7 0 -2.118265 2.042415 0.710910 6 7 0 1.546823 -1.022796 0.238432 7 7 0 -1.809875 2.736472 -0.406699 8 7 0 -3.471592 3.764262 0.718491 9 7 0 8.643722 0.965810 -1.664683 10 6 0 -1.558203 -0.216458 -0.142136 11 6 0 -0.888699 -1.568566 0.262961 12 6 0 -1.428095 0.804228 1.013359 13 6 0 -3.036804 -0.461672 -0.473979 14 6 0 -0.805892 -2.525803 -0.929210 15 6 0 0.475541 -1.388860 0.874216 16 6 0 -3.968698 -0.894951 0.470477 17 6 0 -3.518003 -0.261935 -1.770237 18 6 0 2.648911 -0.973426 1.062962 19 6 0 -5.305004 -1.120584 0.183569 20 6 0 -4.850690 -0.475104 -2.109724 21 6 0 -3.110374 2.667010 1.365019 22 6 0 2.401549 -1.319430 2.369134 23 6 0 -5.723642 -0.901297 -1.120664 24 6 0 3.943677 -0.566211 0.497768 25 6 0 -2.651682 3.757001 -0.358189 26 6 0 5.123762 -0.594088 1.256845 27 6 0 4.009840 -0.136023 -0.835991 28 6 0 6.332508 -0.201050 0.706622 29 6 0 5.213808 0.258729 -1.397612 30 6 0 6.385050 0.229432 -0.627724 31 6 0 7.630025 0.635255 -1.199688 32 1 0 -1.532173 -2.011898 1.029099 33 1 0 -0.368572 1.026916 1.163445 34 1 0 -1.846983 0.412223 1.940039 35 1 0 -0.149320 -2.116053 -1.698043 36 1 0 -1.796401 -2.689574 -1.361320 37 1 0 -0.407152 -3.491233 -0.606855 38 1 0 -1.060919 1.227239 -1.329383 39 1 0 -2.812350 0.063003 -2.526407 40 1 0 -5.990987 -1.455140 0.952523 41 1 0 -5.211073 -0.316702 -3.119867 42 1 0 -3.525329 2.297340 2.292414 43 1 0 3.084629 -1.357224 3.205625 44 1 0 -2.664913 4.518231 -1.126193 45 1 0 5.105321 -0.931508 2.287865 46 1 0 3.098926 -0.115272 -1.423544 47 1 0 7.238898 -0.227503 1.302007 48 1 0 5.253860 0.591186 -2.429529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617014 4.273531 6.296786 0.000000 5 N 5.082200 3.624914 6.201669 2.933678 0.000000 6 N 2.562474 5.333403 8.719368 3.128163 4.801211 7 N 5.938604 4.748934 6.550723 2.775182 1.351247 8 N 7.163039 4.986707 6.395902 4.786427 2.190048 9 N 9.353605 12.848931 15.794993 9.548465 11.073522 10 C 3.865667 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367924 2.392393 3.840790 12 C 3.678647 2.966418 6.387159 2.407213 1.449454 13 C 5.018518 2.372564 4.138744 2.419783 2.918583 14 C 3.914553 4.095174 6.384343 2.817515 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304434 16 C 5.229347 1.352789 3.591526 3.737958 3.479946 17 C 6.259275 3.616596 3.612733 2.746468 3.664066 18 C 2.538468 6.256538 9.976979 4.400740 5.652009 19 C 6.534990 2.334336 2.344971 4.868162 4.520836 20 C 7.403645 4.111375 2.355404 4.135653 4.664763 21 C 5.965195 3.828395 6.106267 4.205248 1.342482 22 C 1.712683 6.006519 10.151280 5.143875 5.872004 23 C 7.496052 3.590946 1.340439 4.994203 5.001885 24 C 3.979873 7.634924 11.136478 5.195814 6.602840 25 C 7.080365 5.384759 6.622713 4.018833 2.089811 26 C 4.705029 8.721809 12.439272 6.561667 7.726328 27 C 4.975408 8.065410 11.080727 4.916766 6.685219 28 C 6.079800 9.997399 13.544346 7.483933 8.743495 29 C 6.293332 9.428222 12.302589 6.086316 7.834966 30 C 6.767834 10.320473 13.487718 7.284359 8.796886 31 C 8.192771 11.710799 14.747768 8.509199 10.032927 32 H 2.768925 2.337452 6.071000 3.304351 4.108795 33 H 3.281898 3.894370 7.443693 2.594455 2.073030 34 H 3.417217 2.309836 6.349833 3.355152 2.059582 35 H 4.381182 4.954080 6.941203 2.530438 5.193521 36 H 4.784088 3.906915 5.449322 3.102896 5.175853 37 H 3.818368 4.601049 7.067696 3.847417 5.940174 38 H 5.212741 4.606602 6.395267 0.977250 2.438296 39 H 6.468844 4.493978 4.498285 2.323334 3.857467 40 H 6.936275 2.570782 2.609316 5.841025 5.223910 41 H 8.359243 5.195278 2.598547 4.755394 5.459463 42 H 5.871461 3.456305 6.131582 4.880717 2.132128 43 H 2.447494 6.816442 11.110286 6.188812 6.697107 44 H 8.014258 6.386473 7.119732 4.612985 3.131044 45 H 4.436515 8.693136 12.674523 7.056858 7.969391 46 H 4.904956 7.449265 10.160081 3.991805 6.035775 47 H 6.779534 10.853115 14.536364 8.521709 9.646679 48 H 7.116724 9.908023 12.424453 6.242552 8.143503 6 7 8 9 10 6 N 0.000000 7 N 5.080916 0.000000 8 N 6.952041 2.254708 0.000000 9 N 7.611989 10.676866 12.660635 0.000000 10 C 3.230511 2.975420 4.499763 10.382446 0.000000 11 C 2.496044 4.453129 5.942886 10.050170 1.562221 12 C 3.576125 2.428145 3.608965 10.423028 1.547222 13 C 4.672476 3.426078 4.412431 11.827518 1.535093 14 C 3.026168 5.382614 7.027503 10.100866 2.553142 15 C 1.298411 4.886946 6.492979 8.871847 2.558049 16 C 5.521880 4.314763 4.692216 12.926503 2.578009 17 C 5.501466 3.710442 4.733516 12.223995 2.548253 18 C 1.377274 5.983646 7.747574 6.865744 4.441292 19 C 6.852744 5.238437 5.244927 14.224487 3.868080 20 C 6.836810 4.739310 5.279482 13.578418 3.844316 21 C 6.047590 2.198887 1.323798 12.256914 3.604877 22 C 2.314830 6.472378 7.941180 7.775521 4.816914 23 C 7.397403 5.390796 5.497423 14.498386 4.333290 24 C 2.453698 6.695456 8.589990 5.395712 5.549999 25 C 6.389824 1.323809 1.353345 11.708280 4.126833 26 C 3.743721 7.869900 9.652210 4.833087 6.837281 27 C 2.829700 6.504198 8.579071 4.834628 5.611685 28 C 4.878242 8.727366 10.575642 3.510892 7.936243 29 C 4.214940 7.513537 9.602230 3.512207 6.903778 30 C 5.072153 8.572683 10.557495 2.592130 7.970563 31 C 6.467044 9.703383 11.692561 1.163215 9.288023 32 H 3.329218 4.968465 6.100971 10.939472 2.143845 33 H 2.953931 2.732268 4.161704 9.445818 2.160034 34 H 4.058653 3.303133 3.920166 11.106547 2.194103 35 H 2.796793 5.288858 7.173231 9.317541 2.830947 36 H 4.063805 5.509397 6.984546 11.065714 2.767571 37 H 3.259711 6.386862 7.986836 10.144089 3.502147 38 H 3.784312 1.920954 4.054827 9.713950 1.934194 39 H 5.275006 3.556059 4.966214 11.523854 2.708455 40 H 7.583893 6.074437 5.800369 15.062717 4.730981 41 H 7.579308 5.315195 5.866263 13.989916 4.713850 42 H 6.400693 3.228131 2.152204 12.865356 4.014449 43 H 3.358708 7.332353 8.683288 7.747251 5.836501 44 H 7.092525 2.103195 2.149897 11.865703 4.960893 45 H 4.107483 8.278568 9.903365 5.634069 7.128728 46 H 2.448425 5.767386 7.925326 5.654348 4.831262 47 H 5.844946 9.673940 11.445054 3.492674 8.914856 48 H 4.844076 7.654440 9.803670 3.495210 7.231090 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905101 3.073246 0.000000 15 C 1.505682 2.907375 3.874775 2.487379 0.000000 16 C 3.159622 3.104286 1.395763 3.823891 4.489790 17 C 3.571333 3.640442 1.397044 3.631525 4.920517 18 C 3.675442 4.447976 5.911974 4.279520 2.220754 19 C 4.439677 4.407252 2.451788 4.843028 5.827835 20 C 4.745805 4.806713 2.442544 4.686082 6.173134 21 C 4.908204 2.534498 3.629873 6.126943 5.435969 22 C 3.914558 4.584128 6.196348 4.756268 2.439079 23 C 5.073100 5.090638 2.798316 5.182658 6.530478 24 C 4.940821 5.567753 7.048570 5.332418 3.584192 25 C 5.644076 3.478099 4.237797 6.573175 6.146400 26 C 6.171475 6.703835 8.343149 6.608416 4.731176 27 C 5.220685 5.820249 7.063447 5.376896 4.121368 28 C 7.362932 7.831451 9.446997 7.683565 5.978548 29 C 6.583092 7.086976 8.333347 6.649046 5.506989 30 C 7.545432 8.004297 9.448417 7.706611 6.308485 31 C 8.919912 9.326074 10.747611 9.012776 7.719116 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796056 1.093026 3.466485 4.146356 2.575297 34 H 2.766662 1.089895 2.829638 4.236562 3.126339 35 H 2.166094 4.185094 3.545825 1.090911 2.745137 36 H 2.172297 4.240449 2.699911 1.093000 3.442558 37 H 2.164513 4.703021 4.013847 1.093143 2.718950 38 H 3.222071 2.408775 2.736468 3.782922 3.749738 39 H 3.760721 3.872405 2.130287 3.644013 4.947967 40 H 5.149922 5.091996 3.427693 5.618936 6.467341 41 H 5.629707 5.714102 3.427708 5.393026 7.031344 42 H 5.100561 2.874675 3.937479 6.406006 5.621950 43 H 4.948865 5.462836 7.198155 5.796429 3.499115 44 H 6.491054 4.461078 5.036181 7.287879 6.982680 45 H 6.358801 6.879148 8.610617 6.916198 4.862349 46 H 4.567002 5.222824 6.218428 4.615477 3.712664 47 H 8.302765 8.732958 10.430677 8.659051 6.875664 48 H 7.045925 7.519800 8.582995 6.977620 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644542 6.823787 0.000000 19 C 1.385258 2.783524 8.003733 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771537 4.309838 6.820071 4.534103 4.997541 22 C 6.660715 7.300259 1.373678 8.012939 8.565513 23 C 2.368882 2.386540 8.652923 1.387216 1.386336 24 C 7.919248 7.804685 1.470268 9.270606 9.173233 25 C 4.905290 4.346980 7.245198 5.578929 5.080769 26 C 9.131359 9.162623 2.511250 10.497060 10.527945 27 C 8.120338 7.586639 2.481812 9.422058 8.958033 28 C 10.327250 10.157317 3.780533 11.685495 11.535632 29 C 9.441353 8.755253 3.761825 10.726045 10.116310 30 C 10.472362 9.980843 4.273642 11.795681 11.354934 31 C 11.817840 11.198616 5.702537 13.126741 12.563013 32 H 2.737934 3.852554 4.308252 3.967822 4.819388 33 H 4.139406 4.492944 3.621694 5.471771 5.749702 34 H 2.893093 4.124675 4.785640 4.170442 5.119588 35 H 4.558642 3.845906 4.093756 5.577858 4.996506 36 H 3.360808 3.004090 5.346318 4.142307 3.846123 37 H 4.537173 4.632410 4.297344 5.498518 5.576798 38 H 4.024719 2.906760 4.932451 5.080704 4.227205 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165869 8.927860 3.401138 1.084138 42 H 3.702263 4.801570 7.094413 4.392798 5.368598 43 H 7.579191 8.339880 2.219945 8.920468 9.591681 44 H 5.792387 4.898218 7.949052 6.362530 5.538803 45 H 9.254299 9.553964 2.745195 10.622555 10.893541 46 H 7.358431 6.627628 2.668642 8.615073 7.987284 47 H 11.258203 11.187081 4.656342 12.625291 12.564209 48 H 9.781320 8.837877 4.629391 11.011269 10.165686 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073520 8.852811 0.000000 24 C 7.808039 2.539194 9.807582 0.000000 25 C 2.089957 7.664436 5.631878 7.932312 0.000000 26 C 8.857057 3.028820 11.109145 1.403416 9.055266 27 C 7.962341 3.776225 9.767669 1.402980 7.730446 28 C 9.890766 4.412160 12.213930 2.425587 9.875001 29 C 9.095270 4.958605 11.002281 2.426154 8.670884 30 C 10.003793 5.220001 12.171358 2.803584 9.704582 31 C 11.227729 6.625273 13.442011 4.232498 10.778075 32 H 4.949317 4.213000 4.839765 5.688344 6.038050 33 H 3.201252 3.825258 6.132858 4.645069 3.870571 34 H 2.647804 4.607903 5.110941 6.047249 4.137261 35 H 6.405301 4.866566 5.734289 4.896552 6.523020 36 H 6.152434 5.780689 4.321929 6.396357 6.579978 37 H 7.008541 4.632714 5.936063 5.357766 7.591880 38 H 3.678724 5.670382 5.129836 5.621470 3.142203 39 H 4.691787 7.284380 3.373665 7.428691 4.286328 40 H 5.045810 8.512336 2.162480 9.984715 6.327348 41 H 5.781840 9.438570 2.145062 9.846775 5.547287 42 H 1.081159 6.943687 5.168459 8.197971 3.149533 43 H 7.613169 1.080622 9.823965 2.948924 8.471205 44 H 3.135537 8.483198 6.223113 8.494838 1.081424 45 H 9.016574 2.732667 11.352772 2.165019 9.442183 46 H 7.353406 4.039893 8.862690 2.146716 7.014198 47 H 10.746609 5.072574 13.204196 3.408813 10.791482 48 H 9.416371 5.900279 11.155546 3.409577 8.764156 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453375 1.428915 32 H 6.809077 6.140958 8.076903 7.520168 8.393512 33 H 5.727313 4.951834 6.827961 6.189676 7.032472 34 H 7.076066 6.504559 8.294667 7.811418 8.625148 35 H 6.233228 4.686391 7.173823 5.873073 7.024590 36 H 7.689897 6.364671 8.749189 7.605054 8.717506 37 H 6.515968 5.551554 7.614036 6.803139 7.744533 38 H 6.946660 5.273946 7.800518 6.349399 7.545223 39 H 8.816271 7.031315 9.703124 8.107509 9.392809 40 H 11.152204 10.244773 12.389581 11.576178 12.589727 41 H 11.226815 9.501261 12.161811 10.581844 11.873462 42 H 9.178210 8.513926 10.292406 9.702821 10.536558 43 H 2.922017 4.322268 4.257989 5.323016 5.301398 44 H 9.616556 8.142397 10.323972 8.960540 10.027168 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873114 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159098 48 H 3.874423 2.148438 3.409774 1.084889 2.157998 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349571 3.256748 0.000000 34 H 9.986056 2.608692 1.779508 0.000000 35 H 8.266575 3.059483 4.256107 4.744458 0.000000 36 H 9.996906 2.498633 4.714386 4.530196 1.776284 37 H 9.054036 2.475975 4.852744 4.878191 1.774341 38 H 8.712047 4.034417 2.594931 3.459952 3.484900 39 H 10.541862 4.311113 4.529480 4.582906 3.539238 40 H 13.947534 4.494092 6.149524 4.651343 6.448828 41 H 13.018721 5.798440 6.603173 6.119728 5.557031 42 H 11.806744 4.913061 3.585201 2.548466 6.840996 43 H 6.636066 5.145942 4.666821 5.390125 5.922854 44 H 11.003120 6.969287 4.764967 5.189421 7.118213 45 H 4.581692 6.841642 5.921423 7.089508 6.700885 46 H 4.598289 5.573125 4.474443 6.004494 3.824862 47 H 2.675034 8.954900 7.711444 9.130694 8.194674 48 H 2.675931 8.049124 6.686633 8.339492 6.087575 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818032 0.000000 39 H 3.156938 4.701303 2.419881 0.000000 40 H 4.946943 6.144635 6.058698 4.950903 0.000000 41 H 4.514753 6.282558 4.776334 2.500048 4.299844 42 H 6.419368 7.185845 4.509529 5.359258 4.685711 43 H 6.815908 5.592989 6.665681 8.345513 9.351623 44 H 7.263749 8.337788 3.666703 4.672408 7.145977 45 H 8.002570 6.731935 7.467743 9.319645 11.188627 46 H 5.531286 4.935248 4.372129 6.015918 9.490387 47 H 9.736105 8.529816 8.827652 10.759588 13.291316 48 H 7.849245 7.213553 6.441375 8.084065 11.919409 41 42 43 44 45 41 H 0.000000 42 H 6.242414 0.000000 43 H 10.483949 7.607978 0.000000 44 H 5.816720 4.166479 9.292085 0.000000 45 H 11.664027 9.214857 2.259804 10.086228 0.000000 46 H 8.483759 7.969303 4.792895 7.401325 4.297257 47 H 13.212218 11.100645 4.707227 11.247383 2.453506 48 H 10.526902 10.113450 6.344826 8.934615 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740148 0.0625197 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3883464775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000580 -0.000002320 -0.000001580 2 9 0.000000332 -0.000001910 -0.000000376 3 9 -0.000000102 0.000001228 0.000000296 4 8 -0.000000334 0.000001121 0.000000572 5 7 -0.000000018 -0.000001094 0.000002993 6 7 0.000000375 0.000000233 -0.000001448 7 7 -0.000000315 0.000000191 0.000003148 8 7 0.000000006 -0.000001087 0.000004515 9 7 -0.000000256 0.000001925 -0.000000554 10 6 0.000000030 0.000000167 0.000000012 11 6 0.000000013 -0.000000360 -0.000001414 12 6 0.000000122 -0.000001042 0.000001259 13 6 0.000000031 0.000000358 0.000000338 14 6 -0.000000078 0.000000902 -0.000002286 15 6 0.000000137 -0.000001354 -0.000001277 16 6 -0.000000109 -0.000000588 -0.000000119 17 6 -0.000000364 0.000001629 0.000000398 18 6 0.000000187 -0.000001117 -0.000001285 19 6 0.000000267 -0.000000347 0.000000015 20 6 -0.000000367 0.000001991 0.000000516 21 6 0.000000329 -0.000001406 0.000003255 22 6 0.000000431 -0.000002508 -0.000001849 23 6 -0.000000324 0.000000938 0.000000227 24 6 0.000000153 -0.000000400 -0.000001092 25 6 -0.000000236 0.000000920 0.000004264 26 6 0.000000123 -0.000001212 -0.000001430 27 6 -0.000000204 0.000000922 -0.000000705 28 6 0.000000156 -0.000000649 -0.000001044 29 6 -0.000000455 0.000001583 -0.000000855 30 6 -0.000000175 0.000000751 -0.000000760 31 6 -0.000000047 0.000001482 -0.000000788 32 1 0.000000217 -0.000001034 -0.000001663 33 1 0.000000280 -0.000001227 0.000001200 34 1 0.000000404 -0.000002070 0.000000816 35 1 -0.000000223 0.000001703 -0.000002063 36 1 -0.000000182 0.000001308 -0.000002291 37 1 -0.000000006 0.000000590 -0.000003328 38 1 -0.000000313 0.000001227 0.000001619 39 1 -0.000000443 0.000002463 0.000000620 40 1 0.000000191 -0.000001135 -0.000000319 41 1 -0.000000555 0.000002984 0.000000722 42 1 0.000000497 -0.000002433 0.000002856 43 1 0.000000541 -0.000003190 -0.000001910 44 1 -0.000000314 0.000001042 0.000005115 45 1 0.000000460 -0.000002170 -0.000001892 46 1 -0.000000273 0.000001521 -0.000000610 47 1 0.000000271 -0.000001137 -0.000001498 48 1 -0.000000441 0.000002612 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005115 RMS 0.000001405 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 0.000000083 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.55D-11 DEPred=-8.10D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.05677489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31988 0.68012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 -0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64925 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 -0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 -0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 0.00000 1.89106 A36 1.98156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.154570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718966 2.571734 2 9 0 -3.568843 -1.114881 1.743976 3 9 0 -7.012116 -1.112370 -1.424085 4 8 0 -0.871095 0.270620 -1.266939 5 7 0 -2.118249 2.042415 0.710892 6 7 0 1.546818 -1.022798 0.238434 7 7 0 -1.809861 2.736463 -0.406723 8 7 0 -3.471562 3.764273 0.718470 9 7 0 8.643708 0.965854 -1.664666 10 6 0 -1.558202 -0.216466 -0.142141 11 6 0 -0.888703 -1.568574 0.262963 12 6 0 -1.428085 0.804226 1.013347 13 6 0 -3.036806 -0.461677 -0.473978 14 6 0 -0.805899 -2.525818 -0.929203 15 6 0 0.475538 -1.388871 0.874217 16 6 0 -3.968699 -0.894943 0.470485 17 6 0 -3.518007 -0.261947 -1.770235 18 6 0 2.648907 -0.973435 1.062963 19 6 0 -5.305006 -1.120573 0.183582 20 6 0 -4.850695 -0.475113 -2.109717 21 6 0 -3.110348 2.667023 1.365003 22 6 0 2.401548 -1.319450 2.369132 23 6 0 -5.723648 -0.901295 -1.120651 24 6 0 3.943671 -0.566211 0.497771 25 6 0 -2.651659 3.756999 -0.358214 26 6 0 5.123763 -0.594122 1.256837 27 6 0 4.009825 -0.135978 -0.835974 28 6 0 6.332506 -0.201073 0.706617 29 6 0 5.213791 0.258785 -1.397592 30 6 0 6.385039 0.229455 -0.627714 31 6 0 7.630012 0.635290 -1.199675 32 1 0 -1.532179 -2.011900 1.029103 33 1 0 -0.368559 1.026909 1.163428 34 1 0 -1.846972 0.412229 1.940031 35 1 0 -0.149324 -2.116075 -1.698038 36 1 0 -1.796408 -2.689588 -1.361314 37 1 0 -0.407162 -3.491248 -0.606843 38 1 0 -1.060916 1.227220 -1.329399 39 1 0 -2.812355 0.062981 -2.526411 40 1 0 -5.990989 -1.455120 0.952540 41 1 0 -5.211081 -0.316718 -3.119860 42 1 0 -3.525300 2.297362 2.292403 43 1 0 3.084628 -1.357246 3.205622 44 1 0 -2.664889 4.518224 -1.126224 45 1 0 5.105328 -0.931581 2.287845 46 1 0 3.098907 -0.115202 -1.423518 47 1 0 7.238901 -0.227553 1.301993 48 1 0 5.253837 0.591277 -2.429498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624915 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801194 7 N 5.938617 4.748934 6.550725 2.775181 1.351247 8 N 7.163050 4.986710 6.395914 4.786428 2.190048 9 N 9.353604 12.848919 15.794991 9.548456 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966419 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095180 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025207 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479948 17 C 6.259277 3.616596 3.612733 2.746466 3.664069 18 C 2.538467 6.256533 9.976978 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520838 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828399 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143882 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634916 11.136476 5.195812 6.602819 25 C 7.080378 5.384761 6.622720 4.018834 2.089812 26 C 4.705028 8.721806 12.439272 6.561672 7.726326 27 C 4.975407 8.065396 11.080723 4.916751 6.685169 28 C 6.079800 9.997394 13.544346 7.483935 8.743484 29 C 6.293331 9.428207 12.302585 6.086301 7.834913 30 C 6.767834 10.320462 13.487716 7.284353 8.796852 31 C 8.192770 11.710788 14.747766 8.509191 10.032889 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281911 3.894371 7.443694 2.594455 2.073030 34 H 3.417225 2.309837 6.349835 3.355151 2.059583 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906924 5.449327 3.102892 5.175855 37 H 3.818358 4.601054 7.067699 3.847416 5.940174 38 H 5.212752 4.606601 6.395266 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857470 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459467 42 H 5.871469 3.456309 6.131594 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188820 6.697112 44 H 8.014271 6.386475 7.119740 4.612986 3.131045 45 H 4.436514 8.693137 12.674524 7.056869 7.969410 46 H 4.904955 7.449246 10.160075 3.991778 6.035704 47 H 6.779534 10.853113 14.536365 8.521715 9.646679 48 H 7.116724 9.908005 12.424447 6.242529 8.143433 6 7 8 9 10 6 N 0.000000 7 N 5.080902 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676825 12.660579 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453128 5.942888 10.050171 1.562221 12 C 3.576109 2.428145 3.608965 10.422998 1.547222 13 C 4.672472 3.426078 4.412437 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100879 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521877 4.314763 4.692221 12.926494 2.578010 17 C 5.501464 3.710443 4.733525 12.223991 2.548253 18 C 1.377274 5.983638 7.747561 6.865744 4.441289 19 C 6.852742 5.238437 5.244935 14.224480 3.868080 20 C 6.836809 4.739312 5.279493 13.578416 3.844316 21 C 6.047573 2.198887 1.323798 12.256864 3.604879 22 C 2.314830 6.472384 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497434 14.498383 4.333290 24 C 2.453698 6.695438 8.589965 5.395712 5.549993 25 C 6.389809 1.323809 1.353345 11.708229 4.126834 26 C 3.743720 7.869902 9.652205 4.833087 6.837282 27 C 2.829701 6.504147 8.579010 4.834629 5.611668 28 C 4.878241 8.727358 10.575626 3.510892 7.936240 29 C 4.214941 7.513481 9.602163 3.512208 6.903761 30 C 5.072153 8.572649 10.557450 2.592130 7.970553 31 C 6.467044 9.703345 11.692509 1.163215 9.288011 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953910 2.732269 4.161703 9.445783 2.160033 34 H 4.058638 3.303134 3.920167 11.106516 2.194103 35 H 2.796798 5.288856 7.173233 9.317554 2.830947 36 H 4.063809 5.509396 6.984552 11.065727 2.767572 37 H 3.259720 6.386861 7.986838 10.144112 3.502147 38 H 3.784305 1.920953 4.054827 9.713931 1.934194 39 H 5.275005 3.556062 4.966223 11.523852 2.708455 40 H 7.583890 6.074437 5.800376 15.062710 4.730981 41 H 7.579307 5.315197 5.866276 13.989916 4.713850 42 H 6.400675 3.228130 2.152204 12.865305 4.014451 43 H 3.358708 7.332361 8.683290 7.747249 5.836504 44 H 7.092510 2.103195 2.149898 11.865649 4.960894 45 H 4.107480 8.278591 9.903385 5.634069 7.128735 46 H 2.448427 5.767310 7.925245 5.654349 4.831236 47 H 5.844945 9.673944 11.445052 3.492674 8.914858 48 H 4.844078 7.654363 9.803581 3.495211 7.231068 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823896 4.489789 17 C 3.571332 3.640444 1.397044 3.631526 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908206 2.534498 3.629879 6.126946 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171473 6.703833 8.343149 6.608412 4.731175 27 C 5.220687 5.820210 7.063436 5.376916 4.121369 28 C 7.362931 7.831442 9.446995 7.683565 5.978548 29 C 6.583093 7.086935 8.333335 6.649065 5.506990 30 C 7.545432 8.004271 9.448410 7.706622 6.308485 31 C 8.919912 9.326046 10.747603 9.012788 7.719116 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766662 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736468 3.782920 3.749740 39 H 3.760720 3.872406 2.130288 3.644011 4.947967 40 H 5.149923 5.091997 3.427693 5.618942 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406010 5.621946 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358798 6.879161 8.610622 6.916183 4.862346 46 H 4.567005 5.222768 6.218411 4.615509 3.712665 47 H 8.302763 8.732957 10.430678 8.659046 6.875663 48 H 7.045928 7.519748 8.582979 6.977648 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309846 6.820057 4.534111 4.997550 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905293 4.346987 7.245188 5.578934 5.080777 26 C 9.131358 9.162625 2.511250 10.497059 10.527947 27 C 8.120327 7.586631 2.481812 9.422049 8.958028 28 C 10.327247 10.157318 3.780533 11.685493 11.535633 29 C 9.441341 8.755246 3.761825 10.726036 10.116305 30 C 10.472354 9.980840 4.273642 11.795675 11.354932 31 C 11.817831 11.198612 5.702537 13.126734 12.563011 32 H 2.737933 3.852550 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621681 5.471771 5.749704 34 H 2.893094 4.124675 4.785628 4.170443 5.119589 35 H 4.558648 3.845910 4.093757 5.577864 4.996511 36 H 3.360815 3.004090 5.346319 4.142314 3.846125 37 H 4.537177 4.632410 4.297347 5.498522 5.576799 38 H 4.024718 2.906759 4.932450 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801578 7.094397 4.392808 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792390 4.898224 7.949043 6.362535 5.538811 45 H 9.254302 9.553969 2.745194 10.622556 10.893545 46 H 7.358416 6.627616 2.668642 8.615062 7.987276 47 H 11.258202 11.187084 4.656342 12.625290 12.564211 48 H 9.781305 8.837866 4.629392 11.011258 10.165679 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808014 2.539194 9.807580 0.000000 25 C 2.089958 7.664440 5.631885 7.932290 0.000000 26 C 8.857051 3.028821 11.109146 1.403416 9.055265 27 C 7.962285 3.776224 9.767663 1.402980 7.730388 28 C 9.890750 4.412160 12.213929 2.425587 9.874990 29 C 9.095210 4.958604 11.002275 2.426154 8.670820 30 C 10.003752 5.220000 12.171355 2.803583 9.704541 31 C 11.227683 6.625272 13.442008 4.232498 10.778028 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825261 6.132859 4.645047 3.870572 34 H 2.647805 4.607901 5.110943 6.047231 4.137262 35 H 6.405303 4.866563 5.734296 4.896557 6.523021 36 H 6.152440 5.780687 4.321935 6.396362 6.579981 37 H 7.008544 4.632708 5.936065 5.357776 7.591881 38 H 3.678723 5.670389 5.129836 5.621463 3.142203 39 H 4.691795 7.284383 3.373665 7.428691 4.286335 40 H 5.045818 8.512333 2.162479 9.984711 6.327352 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943684 5.168470 8.197944 3.149534 43 H 7.613170 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483203 6.223120 8.494816 1.081424 45 H 9.016591 2.732668 11.352774 2.165018 9.442206 46 H 7.353331 4.039891 8.862682 2.146716 7.014115 47 H 10.746605 5.072575 13.204197 3.408813 10.791484 48 H 9.416292 5.900278 11.155538 3.409577 8.764068 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453375 1.428915 32 H 6.809076 6.140961 8.076903 7.520171 8.393513 33 H 5.727309 4.951784 6.827950 6.189627 7.032441 34 H 7.076060 6.504522 8.294655 7.811379 8.625122 35 H 6.233223 4.686413 7.173822 5.873094 7.024600 36 H 7.689893 6.364688 8.749188 7.605072 8.717515 37 H 6.515962 5.551587 7.614037 6.803172 7.744551 38 H 6.946665 5.273917 7.800518 6.349368 7.545207 39 H 8.816275 7.031309 9.703127 8.107502 9.392807 40 H 11.152202 10.244765 12.389578 11.576169 12.589721 41 H 11.226817 9.501259 12.161813 10.581842 11.873462 42 H 9.178201 8.513871 10.292388 9.702762 10.536515 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616556 8.142337 10.323962 8.960472 10.027126 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159098 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349537 3.256749 0.000000 34 H 9.986027 2.608694 1.779507 0.000000 35 H 8.266586 3.059483 4.256101 4.744457 0.000000 36 H 9.996917 2.498634 4.714385 4.530199 1.776284 37 H 9.054056 2.475975 4.852741 4.878191 1.774342 38 H 8.712029 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311108 4.529481 4.582907 3.539239 40 H 13.947527 4.494091 6.149525 4.651345 6.448835 41 H 13.018721 5.798436 6.603174 6.119730 5.557036 42 H 11.806697 4.913064 3.585199 2.548466 6.840998 43 H 6.636065 5.145941 4.666826 5.390124 5.922850 44 H 11.003071 6.969289 4.764967 5.189422 7.118213 45 H 4.581692 6.841638 5.921439 7.089518 6.700870 46 H 4.598289 5.573129 4.474375 6.004445 3.824899 47 H 2.675034 8.954899 7.711442 9.130690 8.194668 48 H 2.675931 8.049128 6.686571 8.339444 6.087606 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156934 4.701301 2.419881 0.000000 40 H 4.946952 6.144641 6.058697 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359265 4.685720 43 H 6.815904 5.592982 6.665690 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672415 7.145981 45 H 8.002556 6.731913 7.467760 9.319651 11.188627 46 H 5.531314 4.935297 4.372080 6.015906 9.490376 47 H 9.736100 8.529809 8.827659 10.759593 13.291314 48 H 7.849271 7.213598 6.441332 8.084055 11.919398 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607975 0.000000 44 H 5.816730 4.166479 9.292093 0.000000 45 H 11.664031 9.214870 2.259808 10.086253 0.000000 46 H 8.483754 7.969232 4.792892 7.401240 4.297257 47 H 13.212222 11.100637 4.707228 11.247386 2.453507 48 H 10.526897 10.113374 6.344824 8.934521 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887428597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2796 2613. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3406 491. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000467 -0.000002610 -0.000001789 2 9 0.000000351 -0.000001886 -0.000000368 3 9 -0.000000247 0.000001217 0.000000260 4 8 -0.000000241 0.000001234 0.000000532 5 7 0.000000046 -0.000000710 0.000002490 6 7 0.000000012 -0.000000263 -0.000001162 7 7 -0.000000136 0.000000352 0.000003174 8 7 -0.000000006 -0.000000866 0.000004593 9 7 -0.000000437 0.000001865 -0.000000491 10 6 -0.000000021 0.000000068 0.000000159 11 6 0.000000118 -0.000000320 -0.000001285 12 6 0.000000201 -0.000001115 0.000001169 13 6 -0.000000096 0.000000382 0.000000141 14 6 -0.000000103 0.000000895 -0.000002315 15 6 0.000000278 -0.000000848 -0.000001449 16 6 0.000000128 -0.000000599 -0.000000096 17 6 -0.000000300 0.000001667 0.000000511 18 6 0.000000202 -0.000000997 -0.000001512 19 6 0.000000067 -0.000000360 -0.000000045 20 6 -0.000000374 0.000001973 0.000000507 21 6 0.000000142 -0.000001513 0.000003409 22 6 0.000000500 -0.000002338 -0.000001640 23 6 -0.000000163 0.000000955 0.000000225 24 6 0.000000123 -0.000000408 -0.000001205 25 6 -0.000000093 0.000000205 0.000004335 26 6 0.000000197 -0.000001154 -0.000001451 27 6 -0.000000200 0.000000912 -0.000000757 28 6 0.000000098 -0.000000626 -0.000001075 29 6 -0.000000453 0.000001519 -0.000000701 30 6 -0.000000264 0.000000744 -0.000000815 31 6 0.000000218 0.000001550 -0.000000881 32 1 0.000000258 -0.000001103 -0.000001668 33 1 0.000000178 -0.000001202 0.000001198 34 1 0.000000342 -0.000002024 0.000000845 35 1 -0.000000258 0.000001684 -0.000002015 36 1 -0.000000170 0.000001303 -0.000002291 37 1 -0.000000019 0.000000587 -0.000003364 38 1 -0.000000278 0.000001298 0.000001518 39 1 -0.000000475 0.000002454 0.000000679 40 1 0.000000217 -0.000001155 -0.000000270 41 1 -0.000000571 0.000002985 0.000000734 42 1 0.000000360 -0.000002419 0.000003038 43 1 0.000000655 -0.000003171 -0.000001823 44 1 -0.000000338 0.000001053 0.000005142 45 1 0.000000455 -0.000002166 -0.000001796 46 1 -0.000000236 0.000001487 -0.000000600 47 1 0.000000300 -0.000001110 -0.000001466 48 1 -0.000000436 0.000002574 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000041 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 8.05D-11 DEPred=-2.15D-11 R=-3.74D+00 Trust test=-3.74D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.12446202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59632 0.40368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.668848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718958 2.571734 2 9 0 -3.568844 -1.114886 1.743974 3 9 0 -7.012114 -1.112371 -1.424090 4 8 0 -0.871095 0.270627 -1.266936 5 7 0 -2.118254 2.042415 0.710899 6 7 0 1.546820 -1.022797 0.238433 7 7 0 -1.809866 2.736466 -0.406714 8 7 0 -3.471572 3.764269 0.718479 9 7 0 8.643714 0.965839 -1.664671 10 6 0 -1.558203 -0.216464 -0.142140 11 6 0 -0.888702 -1.568571 0.262961 12 6 0 -1.428088 0.804227 1.013350 13 6 0 -3.036805 -0.461675 -0.473978 14 6 0 -0.805896 -2.525813 -0.929207 15 6 0 0.475539 -1.388868 0.874216 16 6 0 -3.968698 -0.894946 0.470482 17 6 0 -3.518006 -0.261943 -1.770236 18 6 0 2.648908 -0.973432 1.062962 19 6 0 -5.305005 -1.120577 0.183578 20 6 0 -4.850694 -0.475110 -2.109719 21 6 0 -3.110356 2.667018 1.365010 22 6 0 2.401548 -1.319443 2.369132 23 6 0 -5.723646 -0.901295 -1.120655 24 6 0 3.943673 -0.566211 0.497770 25 6 0 -2.651667 3.757000 -0.358204 26 6 0 5.123762 -0.594108 1.256841 27 6 0 4.009831 -0.135996 -0.835980 28 6 0 6.332506 -0.201062 0.706620 29 6 0 5.213798 0.258763 -1.397600 30 6 0 6.385043 0.229447 -0.627717 31 6 0 7.630017 0.635278 -1.199679 32 1 0 -1.532177 -2.011899 1.029100 33 1 0 -0.368563 1.026911 1.163432 34 1 0 -1.846974 0.412226 1.940033 35 1 0 -0.149323 -2.116067 -1.698041 36 1 0 -1.796406 -2.689583 -1.361317 37 1 0 -0.407158 -3.491242 -0.606848 38 1 0 -1.060918 1.227227 -1.329394 39 1 0 -2.812354 0.062988 -2.526410 40 1 0 -5.990988 -1.455126 0.952535 41 1 0 -5.211079 -0.316712 -3.119862 42 1 0 -3.525308 2.297354 2.292408 43 1 0 3.084628 -1.357240 3.205622 44 1 0 -2.664898 4.518228 -1.126212 45 1 0 5.105324 -0.931550 2.287854 46 1 0 3.098914 -0.115231 -1.423529 47 1 0 7.238899 -0.227531 1.302000 48 1 0 5.253847 0.591241 -2.429510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617020 4.273531 6.296785 0.000000 5 N 5.082206 3.624914 6.201671 2.933678 0.000000 6 N 2.562475 5.333400 8.719367 3.128161 4.801199 7 N 5.938612 4.748934 6.550724 2.775182 1.351247 8 N 7.163045 4.986708 6.395910 4.786428 2.190048 9 N 9.353605 12.848924 15.794993 9.548461 11.073495 10 C 3.865670 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678653 2.966419 6.387161 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419782 2.918584 14 C 3.914550 4.095179 6.384346 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479947 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538468 6.256535 9.976978 4.400742 5.652001 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403644 4.111375 2.355404 4.135651 4.664766 21 C 5.965200 3.828397 6.106274 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143880 5.872005 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634918 11.136477 5.195814 6.602826 25 C 7.080373 5.384760 6.622718 4.018834 2.089812 26 C 4.705028 8.721806 12.439272 6.561671 7.726325 27 C 4.975407 8.065401 11.080725 4.916758 6.685188 28 C 6.079800 9.997395 13.544346 7.483935 8.743486 29 C 6.293332 9.428212 12.302587 6.086307 7.834932 30 C 6.767834 10.320466 13.487717 7.284356 8.796863 31 C 8.192771 11.710792 14.747768 8.509196 10.032903 32 H 2.768925 2.337453 6.070998 3.304351 4.108796 33 H 3.281906 3.894371 7.443694 2.594455 2.073030 34 H 3.417220 2.309837 6.349835 3.355151 2.059582 35 H 4.381179 4.954085 6.941208 2.530437 5.193520 36 H 4.784085 3.906922 5.449326 3.102893 5.175854 37 H 3.818362 4.601053 7.067698 3.847416 5.940174 38 H 5.212748 4.606601 6.395266 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323332 3.857469 40 H 6.936273 2.570782 2.609315 5.841025 5.223912 41 H 8.359243 5.195278 2.598547 4.755393 5.459466 42 H 5.871463 3.456307 6.131590 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188818 6.697110 44 H 8.014266 6.386474 7.119738 4.612986 3.131045 45 H 4.436514 8.693136 12.674523 7.056865 7.969400 46 H 4.904956 7.449253 10.160078 3.991789 6.035732 47 H 6.779534 10.853113 14.536365 8.521714 9.646677 48 H 7.116724 9.908012 12.424450 6.242538 8.143460 6 7 8 9 10 6 N 0.000000 7 N 5.080907 0.000000 8 N 6.952029 2.254707 0.000000 9 N 7.611989 10.676840 12.660599 0.000000 10 C 3.230507 2.975421 4.499765 10.382439 0.000000 11 C 2.496044 4.453129 5.942887 10.050171 1.562221 12 C 3.576114 2.428145 3.608965 10.423009 1.547222 13 C 4.672474 3.426078 4.412435 11.827513 1.535093 14 C 3.026172 5.382614 7.027505 10.100875 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521878 4.314763 4.692219 12.926498 2.578009 17 C 5.501465 3.710443 4.733523 12.223994 2.548253 18 C 1.377274 5.983641 7.747564 6.865745 4.441290 19 C 6.852743 5.238437 5.244932 14.224483 3.868080 20 C 6.836810 4.739312 5.279490 13.578418 3.844316 21 C 6.047578 2.198887 1.323798 12.256881 3.604878 22 C 2.314830 6.472382 7.941179 7.775521 4.816916 23 C 7.397402 5.390797 5.497431 14.498385 4.333290 24 C 2.453698 6.695445 8.589973 5.395712 5.549995 25 C 6.389814 1.323809 1.353345 11.708248 4.126834 26 C 3.743720 7.869901 9.652204 4.833087 6.837281 27 C 2.829700 6.504167 8.579033 4.834629 5.611674 28 C 4.878241 8.727360 10.575630 3.510892 7.936241 29 C 4.214941 7.513503 9.602188 3.512208 6.903768 30 C 5.072153 8.572662 10.557465 2.592131 7.970557 31 C 6.467045 9.703360 11.692528 1.163215 9.288016 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953916 2.732269 4.161704 9.445794 2.160034 34 H 4.058642 3.303134 3.920167 11.106526 2.194103 35 H 2.796797 5.288857 7.173233 9.317550 2.830947 36 H 4.063808 5.509397 6.984550 11.065723 2.767572 37 H 3.259717 6.386861 7.986838 10.144104 3.502147 38 H 3.784308 1.920954 4.054827 9.713939 1.934194 39 H 5.275005 3.556061 4.966221 11.523854 2.708455 40 H 7.583891 6.074437 5.800373 15.062713 4.730981 41 H 7.579307 5.315197 5.866273 13.989918 4.713850 42 H 6.400680 3.228130 2.152204 12.865322 4.014450 43 H 3.358708 7.332358 8.683288 7.747251 5.836502 44 H 7.092515 2.103195 2.149898 11.865669 4.960894 45 H 4.107481 8.278581 9.903373 5.634070 7.128731 46 H 2.448426 5.767340 7.925276 5.654349 4.831246 47 H 5.844946 9.673941 11.445050 3.492675 8.914857 48 H 4.844077 7.654393 9.803615 3.495211 7.231076 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823895 4.489789 17 C 3.571332 3.640443 1.397044 3.631525 4.920517 18 C 3.675442 4.447969 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843032 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584128 6.196348 4.756266 2.439078 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940821 5.567741 7.048567 5.332421 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171474 6.703832 8.343148 6.608414 4.731175 27 C 5.220686 5.820224 7.063441 5.376908 4.121369 28 C 7.362931 7.831443 9.446996 7.683566 5.978548 29 C 6.583093 7.086950 8.333340 6.649058 5.506989 30 C 7.545432 8.004279 9.448413 7.706618 6.308485 31 C 8.919912 9.326055 10.747607 9.012785 7.719117 32 H 1.094335 2.818093 2.631795 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736468 3.782921 3.749739 39 H 3.760720 3.872406 2.130288 3.644011 4.947967 40 H 5.149923 5.091997 3.427693 5.618941 6.467341 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100561 2.874674 3.937482 6.406008 5.621946 43 H 4.948865 5.462838 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358799 6.879153 8.610619 6.916189 4.862347 46 H 4.567004 5.222789 6.218418 4.615496 3.712665 47 H 8.302764 8.732955 10.430677 8.659048 6.875663 48 H 7.045927 7.519767 8.582986 6.977637 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309844 6.820061 4.534108 4.997548 22 C 6.660714 7.300260 1.373678 8.012937 8.565513 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804684 1.470268 9.270604 9.173232 25 C 4.905292 4.346985 7.245191 5.578933 5.080775 26 C 9.131358 9.162624 2.511250 10.497059 10.527946 27 C 8.120331 7.586635 2.481812 9.422052 8.958030 28 C 10.327248 10.157318 3.780533 11.685493 11.535633 29 C 9.441346 8.755249 3.761825 10.726039 10.116307 30 C 10.472357 9.980842 4.273642 11.795677 11.354934 31 C 11.817835 11.198615 5.702538 13.126737 12.563013 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621684 5.471771 5.749703 34 H 2.893094 4.124676 4.785630 4.170443 5.119589 35 H 4.558647 3.845909 4.093757 5.577863 4.996510 36 H 3.360814 3.004090 5.346319 4.142313 3.846125 37 H 4.537176 4.632410 4.297346 5.498521 5.576799 38 H 4.024718 2.906759 4.932451 5.080703 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801575 7.094401 4.392804 5.368605 43 H 7.579190 8.339881 2.219944 8.920465 9.591681 44 H 5.792389 4.898223 7.949046 6.362533 5.538809 45 H 9.254300 9.553967 2.745194 10.622554 10.893543 46 H 7.358422 6.627621 2.668642 8.615067 7.987280 47 H 11.258202 11.187083 4.656342 12.625290 12.564211 48 H 9.781311 8.837871 4.629392 11.011263 10.165683 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073527 8.852810 0.000000 24 C 7.808021 2.539194 9.807581 0.000000 25 C 2.089958 7.664439 5.631883 7.932298 0.000000 26 C 8.857050 3.028820 11.109145 1.403416 9.055264 27 C 7.962305 3.776224 9.767666 1.402980 7.730410 28 C 9.890753 4.412160 12.213929 2.425587 9.874992 29 C 9.095232 4.958604 11.002278 2.426154 8.670844 30 C 10.003765 5.220000 12.171357 2.803583 9.704555 31 C 11.227699 6.625273 13.442010 4.232498 10.778045 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201252 3.825259 6.132859 4.645054 3.870572 34 H 2.647805 4.607900 5.110943 6.047236 4.137262 35 H 6.405302 4.866564 5.734294 4.896555 6.523021 36 H 6.152438 5.780688 4.321933 6.396360 6.579980 37 H 7.008543 4.632710 5.936065 5.357773 7.591881 38 H 3.678723 5.670387 5.129835 5.621466 3.142204 39 H 4.691793 7.284382 3.373665 7.428691 4.286334 40 H 5.045815 8.512333 2.162479 9.984712 6.327351 41 H 5.781847 9.438570 2.145062 9.846776 5.547295 42 H 1.081159 6.943683 5.168466 8.197952 3.149534 43 H 7.613168 1.080621 9.823963 2.948923 8.471209 44 H 3.135537 8.483201 6.223118 8.494824 1.081424 45 H 9.016581 2.732668 11.352772 2.165018 9.442194 46 H 7.353359 4.039891 8.862686 2.146716 7.014148 47 H 10.746603 5.072575 13.204196 3.408813 10.791481 48 H 9.416322 5.900279 11.155542 3.409578 8.764102 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412599 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809076 6.140960 8.076903 7.520170 8.393512 33 H 5.727308 4.951801 6.827951 6.189644 7.032451 34 H 7.076059 6.504534 8.294657 7.811392 8.625130 35 H 6.233226 4.686404 7.173823 5.873086 7.024597 36 H 7.689895 6.364681 8.749189 7.605065 8.717512 37 H 6.515965 5.551574 7.614037 6.803159 7.744544 38 H 6.946663 5.273929 7.800518 6.349380 7.545214 39 H 8.816274 7.031312 9.703127 8.107505 9.392809 40 H 11.152202 10.244768 12.389579 11.576173 12.589723 41 H 11.226816 9.501260 12.161813 10.581843 11.873463 42 H 9.178200 8.513890 10.292391 9.702782 10.536529 43 H 2.922018 4.322267 4.257989 5.323015 5.301397 44 H 9.616555 8.142360 10.323964 8.960498 10.027141 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349548 3.256749 0.000000 34 H 9.986036 2.608693 1.779507 0.000000 35 H 8.266583 3.059483 4.256103 4.744457 0.000000 36 H 9.996913 2.498633 4.714385 4.530198 1.776284 37 H 9.054049 2.475975 4.852741 4.878191 1.774342 38 H 8.712037 4.034416 2.594931 3.459951 3.484899 39 H 10.541861 4.311109 4.529481 4.582907 3.539239 40 H 13.947530 4.494091 6.149525 4.651345 6.448833 41 H 13.018723 5.798437 6.603173 6.119730 5.557034 42 H 11.806712 4.913062 3.585199 2.548466 6.840997 43 H 6.636066 5.145941 4.666824 5.390123 5.922851 44 H 11.003089 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841640 5.921430 7.089511 6.700876 46 H 4.598290 5.573127 4.474400 6.004463 3.824885 47 H 2.675034 8.954899 7.711440 9.130688 8.194671 48 H 2.675932 8.049127 6.686594 8.339461 6.087594 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156935 4.701301 2.419881 0.000000 40 H 4.946950 6.144640 6.058697 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419373 7.185847 4.509528 5.359263 4.685717 43 H 6.815905 5.592984 6.665687 8.345516 9.351620 44 H 7.263752 8.337790 3.666704 4.672414 7.145979 45 H 8.002562 6.731923 7.467753 9.319649 11.188626 46 H 5.531303 4.935278 4.372100 6.015912 9.490380 47 H 9.736103 8.529813 8.827657 10.759591 13.291314 48 H 7.849261 7.213581 6.441350 8.084060 11.919402 41 42 43 44 45 41 H 0.000000 42 H 6.242422 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816728 4.166479 9.292090 0.000000 45 H 11.664030 9.214861 2.259806 10.086241 0.000000 46 H 8.483757 7.969258 4.792894 7.401274 4.297257 47 H 13.212221 11.100636 4.707228 11.247383 2.453506 48 H 10.526900 10.113402 6.344825 8.934558 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3885887442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3598 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1455 408. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000567 -0.000002600 -0.000001794 2 9 0.000000357 -0.000001876 -0.000000375 3 9 -0.000000213 0.000001226 0.000000271 4 8 -0.000000224 0.000001216 0.000000501 5 7 0.000000037 -0.000000869 0.000002646 6 7 0.000000187 -0.000000196 -0.000001289 7 7 -0.000000087 0.000000328 0.000003113 8 7 0.000000088 -0.000000879 0.000004523 9 7 -0.000000331 0.000001903 -0.000000535 10 6 -0.000000007 0.000000088 0.000000164 11 6 0.000000059 -0.000000310 -0.000001382 12 6 0.000000156 -0.000001071 0.000001156 13 6 -0.000000055 0.000000370 0.000000192 14 6 -0.000000096 0.000000890 -0.000002321 15 6 0.000000127 -0.000000908 -0.000001314 16 6 0.000000067 -0.000000629 -0.000000043 17 6 -0.000000329 0.000001672 0.000000444 18 6 0.000000199 -0.000001035 -0.000001305 19 6 0.000000080 -0.000000345 -0.000000067 20 6 -0.000000403 0.000001963 0.000000515 21 6 0.000000180 -0.000001415 0.000003289 22 6 0.000000485 -0.000002334 -0.000001717 23 6 -0.000000189 0.000000950 0.000000229 24 6 0.000000131 -0.000000418 -0.000001193 25 6 -0.000000274 0.000000326 0.000004431 26 6 0.000000234 -0.000001145 -0.000001489 27 6 -0.000000144 0.000000930 -0.000000768 28 6 0.000000132 -0.000000560 -0.000001286 29 6 -0.000000244 0.000001546 -0.000000616 30 6 -0.000000138 0.000000788 -0.000000845 31 6 -0.000000262 0.000001393 -0.000000668 32 1 0.000000242 -0.000001109 -0.000001639 33 1 0.000000207 -0.000001204 0.000001193 34 1 0.000000346 -0.000002036 0.000000850 35 1 -0.000000251 0.000001695 -0.000002018 36 1 -0.000000179 0.000001307 -0.000002291 37 1 -0.000000012 0.000000576 -0.000003352 38 1 -0.000000280 0.000001308 0.000001524 39 1 -0.000000455 0.000002450 0.000000670 40 1 0.000000217 -0.000001147 -0.000000276 41 1 -0.000000562 0.000002982 0.000000732 42 1 0.000000363 -0.000002438 0.000003062 43 1 0.000000607 -0.000003172 -0.000001882 44 1 -0.000000323 0.000001021 0.000005146 45 1 0.000000457 -0.000002198 -0.000001806 46 1 -0.000000260 0.000001515 -0.000000606 47 1 0.000000253 -0.000001140 -0.000001493 48 1 -0.000000460 0.000002592 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000019 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= -5.78D-11 DEPred=-5.67D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.01795415D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 -0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10118 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12085 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71981 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11229 -0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 -0.00000 0.00000 0.00000 0.00000 1.10104 D12 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D13 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 D14 -2.07607 -0.00000 0.00000 0.00001 0.00001 -2.07606 D15 -0.01680 0.00000 0.00000 0.00001 0.00001 -0.01680 D16 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11348 -0.00000 0.00000 -0.00000 -0.00000 -3.11348 D19 0.03504 0.00000 0.00000 -0.00000 -0.00000 0.03503 D20 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00704 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13434 0.00000 0.00000 0.00000 0.00000 -3.13433 D24 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D26 0.00726 0.00000 0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00001 0.00001 -0.91718 D31 1.25162 0.00000 0.00000 0.00001 0.00001 1.25163 D32 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D33 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98740 D34 -0.81860 0.00000 0.00000 0.00001 0.00001 -0.81859 D35 1.22980 0.00000 0.00000 0.00001 0.00001 1.22981 D36 1.17901 0.00000 0.00000 0.00001 0.00001 1.17902 D37 -2.93537 0.00000 0.00000 0.00001 0.00001 -2.93536 D38 -0.88697 0.00000 0.00000 0.00001 0.00001 -0.88696 D39 1.15990 0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 -0.00000 -0.00000 -0.96683 D46 -3.05141 0.00000 0.00000 -0.00000 -0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 -0.00000 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0.00000 0.00002 0.00002 0.94316 D67 -0.10333 0.00000 0.00000 0.00002 0.00002 -0.10331 D68 3.00739 0.00000 0.00000 0.00002 0.00002 3.00741 D69 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 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0.00402 -0.00000 0.00000 0.00000 0.00000 0.00402 D104 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.874064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718986 2.571733 2 9 0 -3.568842 -1.114867 1.743985 3 9 0 -7.012124 -1.112363 -1.424067 4 8 0 -0.871097 0.270601 -1.266950 5 7 0 -2.118233 2.042415 0.710875 6 7 0 1.546814 -1.022802 0.238436 7 7 0 -1.809847 2.736453 -0.406746 8 7 0 -3.471533 3.764284 0.718450 9 7 0 8.643695 0.965898 -1.664650 10 6 0 -1.558202 -0.216475 -0.142147 11 6 0 -0.888707 -1.568583 0.262964 12 6 0 -1.428075 0.804224 1.013335 13 6 0 -3.036807 -0.461681 -0.473976 14 6 0 -0.805905 -2.525833 -0.929197 15 6 0 0.475535 -1.388882 0.874218 16 6 0 -3.968700 -0.894936 0.470492 17 6 0 -3.518011 -0.261960 -1.770234 18 6 0 2.648903 -0.973443 1.062963 19 6 0 -5.305009 -1.120562 0.183595 20 6 0 -4.850702 -0.475122 -2.109710 21 6 0 -3.110323 2.667035 1.364988 22 6 0 2.401546 -1.319469 2.369130 23 6 0 -5.723653 -0.901291 -1.120639 24 6 0 3.943666 -0.566211 0.497774 25 6 0 -2.651635 3.756997 -0.358239 26 6 0 5.123763 -0.594155 1.256830 27 6 0 4.009812 -0.135936 -0.835957 28 6 0 6.332504 -0.201094 0.706614 29 6 0 5.213775 0.258839 -1.397573 30 6 0 6.385029 0.229477 -0.627704 31 6 0 7.630000 0.635324 -1.199661 32 1 0 -1.532184 -2.011902 1.029106 33 1 0 -0.368547 1.026902 1.163410 34 1 0 -1.846960 0.412234 1.940023 35 1 0 -0.149329 -2.116096 -1.698033 36 1 0 -1.796415 -2.689601 -1.361308 37 1 0 -0.407173 -3.491263 -0.606832 38 1 0 -1.060914 1.227202 -1.329414 39 1 0 -2.812359 0.062959 -2.526414 40 1 0 -5.990991 -1.455099 0.952557 41 1 0 -5.211089 -0.316733 -3.119854 42 1 0 -3.525272 2.297383 2.292393 43 1 0 3.084628 -1.357269 3.205619 44 1 0 -2.664864 4.518218 -1.126253 45 1 0 5.105334 -0.931649 2.287826 46 1 0 3.098888 -0.115135 -1.423494 47 1 0 7.238904 -0.227599 1.301981 48 1 0 5.253816 0.591365 -2.429468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617031 4.273532 6.296784 0.000000 5 N 5.082223 3.624915 6.201675 2.933678 0.000000 6 N 2.562475 5.333393 8.719366 3.128157 4.801179 7 N 5.938630 4.748934 6.550726 2.775181 1.351247 8 N 7.163061 4.986713 6.395925 4.786429 2.190048 9 N 9.353604 12.848907 15.794989 9.548448 11.073440 10 C 3.865679 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678668 2.966419 6.387162 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918587 14 C 3.914541 4.095186 6.384351 2.817511 5.028015 15 C 1.750722 4.145909 7.837321 3.025210 4.304429 16 C 5.229348 1.352789 3.591526 3.737957 3.479949 17 C 6.259279 3.616596 3.612733 2.746465 3.664072 18 C 2.538467 6.256528 9.976976 4.400743 5.651987 19 C 6.534988 2.334335 2.344971 4.868161 4.520839 20 C 7.403646 4.111375 2.355404 4.135650 4.664770 21 C 5.965215 3.828401 6.106286 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143889 5.872008 23 C 7.496051 3.590946 1.340439 4.994201 5.001891 24 C 3.979873 7.634909 11.136475 5.195810 6.602799 25 C 7.080391 5.384762 6.622727 4.018835 2.089812 26 C 4.705028 8.721802 12.439272 6.561677 7.726323 27 C 4.975406 8.065382 11.080719 4.916736 6.685120 28 C 6.079799 9.997388 13.544346 7.483937 8.743472 29 C 6.293331 9.428192 12.302581 6.086285 7.834860 30 C 6.767833 10.320451 13.487714 7.284346 8.796818 31 C 8.192770 11.710776 14.747765 8.509184 10.032851 32 H 2.768924 2.337455 6.070994 3.304350 4.108797 33 H 3.281925 3.894371 7.443695 2.594455 2.073030 34 H 3.417233 2.309837 6.349836 3.355151 2.059583 35 H 4.381172 4.954091 6.941217 2.530436 5.193519 36 H 4.784078 3.906933 5.449333 3.102888 5.175856 37 H 3.818347 4.601059 7.067702 3.847414 5.940174 38 H 5.212762 4.606600 6.395265 0.977250 2.438294 39 H 6.468850 4.493978 4.498285 2.323331 3.857473 40 H 6.936272 2.570783 2.609315 5.841025 5.223914 41 H 8.359244 5.195278 2.598547 4.755391 5.459471 42 H 5.871476 3.456312 6.131604 4.880718 2.132127 43 H 2.447494 6.816435 11.110282 6.188828 6.697115 44 H 8.014284 6.386476 7.119747 4.612986 3.131045 45 H 4.436514 8.693138 12.674525 7.056880 7.969426 46 H 4.904954 7.449228 10.160070 3.991751 6.035636 47 H 6.779534 10.853110 14.536366 8.521721 9.646677 48 H 7.116723 9.907987 12.424443 6.242507 8.143365 6 7 8 9 10 6 N 0.000000 7 N 5.080888 0.000000 8 N 6.952007 2.254707 0.000000 9 N 7.611989 10.676784 12.660524 0.000000 10 C 3.230499 2.975420 4.499767 10.382423 0.000000 11 C 2.496045 4.453128 5.942889 10.050172 1.562221 12 C 3.576094 2.428145 3.608966 10.422968 1.547223 13 C 4.672469 3.426078 4.412442 11.827502 1.535093 14 C 3.026179 5.382612 7.027509 10.100892 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521873 4.314763 4.692227 12.926485 2.578010 17 C 5.501462 3.710445 4.733534 12.223987 2.548253 18 C 1.377274 5.983630 7.747547 6.865744 4.441286 19 C 6.852739 5.238437 5.244943 14.224473 3.868080 20 C 6.836808 4.739314 5.279504 13.578415 3.844315 21 C 6.047556 2.198886 1.323798 12.256814 3.604881 22 C 2.314830 6.472390 7.941181 7.775519 4.816919 23 C 7.397401 5.390799 5.497444 14.498380 4.333290 24 C 2.453697 6.695420 8.589939 5.395712 5.549987 25 C 6.389794 1.323809 1.353345 11.708178 4.126836 26 C 3.743718 7.869903 9.652199 4.833087 6.837282 27 C 2.829702 6.504096 8.578952 4.834629 5.611651 28 C 4.878240 8.727350 10.575609 3.510892 7.936238 29 C 4.214942 7.513426 9.602098 3.512209 6.903745 30 C 5.072153 8.572616 10.557405 2.592131 7.970543 31 C 6.467045 9.703307 11.692458 1.163215 9.288001 32 H 3.329220 4.968465 6.100976 10.939476 2.143844 33 H 2.953891 2.732270 4.161703 9.445747 2.160033 34 H 4.058623 3.303134 3.920168 11.106486 2.194102 35 H 2.796803 5.288854 7.173235 9.317567 2.830948 36 H 4.063813 5.509395 6.984558 11.065739 2.767571 37 H 3.259730 6.386859 7.986841 10.144134 3.502147 38 H 3.784298 1.920952 4.054827 9.713912 1.934193 39 H 5.275004 3.556064 4.966232 11.523850 2.708455 40 H 7.583888 6.074437 5.800383 15.062703 4.730982 41 H 7.579307 5.315199 5.866288 13.989917 4.713850 42 H 6.400657 3.228129 2.152204 12.865255 4.014453 43 H 3.358708 7.332368 8.683292 7.747248 5.836507 44 H 7.092496 2.103195 2.149898 11.865595 4.960895 45 H 4.107478 8.278612 9.903402 5.634070 7.128741 46 H 2.448429 5.767236 7.925166 5.654349 4.831212 47 H 5.844944 9.673947 11.445047 3.492674 8.914859 48 H 4.844080 7.654288 9.803495 3.495211 7.231046 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907369 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823902 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447956 5.911969 4.279523 2.220753 19 C 4.439678 4.407254 2.451788 4.843039 5.827833 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908207 2.534499 3.629884 6.126949 5.435963 22 C 3.914557 4.584130 6.196349 4.756262 2.439078 23 C 5.073100 5.090641 2.798316 5.182666 6.530477 24 C 4.940821 5.567718 7.048562 5.332428 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146399 26 C 6.171472 6.703829 8.343149 6.608408 4.731174 27 C 5.220689 5.820171 7.063425 5.376935 4.121370 28 C 7.362930 7.831432 9.446994 7.683566 5.978547 29 C 6.583095 7.086896 8.333324 6.649085 5.506990 30 C 7.545432 8.004245 9.448404 7.706632 6.308485 31 C 8.919913 9.326017 10.747596 9.012800 7.719117 32 H 1.094335 2.818094 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146350 2.575290 34 H 2.766661 1.089895 2.829638 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149925 5.091998 3.427693 5.618949 6.467339 41 H 5.629705 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937490 6.406014 5.621941 43 H 4.948865 5.462842 7.198157 5.796421 3.499114 44 H 6.491056 4.461080 5.036189 7.287881 6.982680 45 H 6.358795 6.879172 8.610626 6.916170 4.862344 46 H 4.567008 5.222715 6.218395 4.615539 3.712667 47 H 8.302762 8.732955 10.430679 8.659041 6.875662 48 H 7.045931 7.519698 8.582964 6.977675 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823786 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771547 4.309853 6.820043 4.534118 4.997559 22 C 6.660712 7.300262 1.373678 8.012934 8.565514 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804681 1.470268 9.270598 9.173231 25 C 4.905297 4.346993 7.245177 5.578939 5.080785 26 C 9.131356 9.162627 2.511249 10.497057 10.527948 27 C 8.120316 7.586625 2.481812 9.422041 8.958024 28 C 10.327244 10.157319 3.780532 11.685490 11.535635 29 C 9.441330 8.755239 3.761825 10.726027 10.116300 30 C 10.472346 9.980836 4.273642 11.795669 11.354931 31 C 11.817823 11.198609 5.702537 13.126728 12.563009 32 H 2.737932 3.852546 4.308252 3.967818 4.819380 33 H 4.139408 4.492945 3.621668 5.471772 5.749705 34 H 2.893094 4.124676 4.785616 4.170444 5.119590 35 H 4.558654 3.845914 4.093759 5.577872 4.996517 36 H 3.360823 3.004090 5.346320 4.142323 3.846127 37 H 4.537181 4.632409 4.297352 5.498526 5.576800 38 H 4.024717 2.906759 4.932449 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153099 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702276 4.801585 7.094381 4.392816 5.368618 43 H 7.579188 8.339884 2.219944 8.920463 9.591682 44 H 5.792393 4.898231 7.949034 6.362539 5.538818 45 H 9.254303 9.553974 2.745193 10.622556 10.893548 46 H 7.358401 6.627605 2.668642 8.615051 7.987269 47 H 11.258201 11.187087 4.656342 12.625289 12.564214 48 H 9.781290 8.837856 4.629392 11.011247 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073538 8.852809 0.000000 24 C 7.807989 2.539193 9.807578 0.000000 25 C 2.089958 7.664444 5.631891 7.932268 0.000000 26 C 8.857044 3.028821 11.109146 1.403415 9.055263 27 C 7.962231 3.776223 9.767658 1.402980 7.730331 28 C 9.890733 4.412160 12.213929 2.425587 9.874977 29 C 9.095151 4.958602 11.002269 2.426154 8.670756 30 C 10.003711 5.219999 12.171352 2.803583 9.704500 31 C 11.227636 6.625271 13.442005 4.232498 10.777981 32 H 4.949322 4.213000 4.839759 5.688345 6.038054 33 H 3.201250 3.825263 6.132860 4.645025 3.870572 34 H 2.647806 4.607899 5.110944 6.047212 4.137263 35 H 6.405305 4.866559 5.734303 4.896562 6.523022 36 H 6.152446 5.780684 4.321941 6.396366 6.579983 37 H 7.008546 4.632703 5.936069 5.357787 7.591883 38 H 3.678723 5.670397 5.129835 5.621456 3.142204 39 H 4.691802 7.284386 3.373665 7.428691 4.286343 40 H 5.045824 8.512330 2.162479 9.984706 6.327356 41 H 5.781859 9.438572 2.145062 9.846776 5.547305 42 H 1.081159 6.943680 5.168480 8.197918 3.149534 43 H 7.613170 1.080621 9.823962 2.948922 8.471217 44 H 3.135538 8.483208 6.223126 8.494795 1.081424 45 H 9.016605 2.732669 11.352775 2.165018 9.442226 46 H 7.353258 4.039889 8.862674 2.146716 7.014036 47 H 10.746599 5.072575 13.204198 3.408813 10.791484 48 H 9.416216 5.900277 11.155531 3.409578 8.763982 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140964 8.076903 7.520173 8.393514 33 H 5.727305 4.951736 6.827937 6.189578 7.032409 34 H 7.076054 6.504485 8.294643 7.811341 8.625095 35 H 6.233218 4.686433 7.173822 5.873114 7.024610 36 H 7.689889 6.364705 8.749188 7.605089 8.717524 37 H 6.515958 5.551619 7.614039 6.803204 7.744569 38 H 6.946670 5.273889 7.800517 6.349338 7.545192 39 H 8.816279 7.031303 9.703130 8.107496 9.392805 40 H 11.152200 10.244757 12.389575 11.576160 12.589714 41 H 11.226820 9.501257 12.161816 10.581840 11.873463 42 H 9.178191 8.513818 10.292368 9.702704 10.536474 43 H 2.922019 4.322264 4.257989 5.323011 5.301394 44 H 9.616556 8.142279 10.323950 8.960406 10.027084 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349503 3.256750 0.000000 34 H 9.985998 2.608695 1.779508 0.000000 35 H 8.266598 3.059483 4.256096 4.744455 0.000000 36 H 9.996928 2.498634 4.714383 4.530201 1.776284 37 H 9.054077 2.475975 4.852738 4.878190 1.774342 38 H 8.712012 4.034416 2.594931 3.459951 3.484897 39 H 10.541857 4.311104 4.529482 4.582908 3.539241 40 H 13.947520 4.494090 6.149526 4.651346 6.448843 41 H 13.018722 5.798432 6.603175 6.119731 5.557041 42 H 11.806650 4.913067 3.585197 2.548467 6.841001 43 H 6.636063 5.145941 4.666830 5.390123 5.922846 44 H 11.003022 6.969290 4.764967 5.189423 7.118214 45 H 4.581693 6.841635 5.921453 7.089526 6.700856 46 H 4.598290 5.573132 4.474308 6.004396 3.824935 47 H 2.675034 8.954898 7.711439 9.130685 8.194662 48 H 2.675932 8.049132 6.686511 8.339397 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818029 0.000000 39 H 3.156929 4.701299 2.419882 0.000000 40 H 4.946962 6.144647 6.058696 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419383 7.185851 4.509527 5.359271 4.685729 43 H 6.815901 5.592976 6.665698 8.345520 9.351616 44 H 7.263753 8.337790 3.666704 4.672422 7.145984 45 H 8.002544 6.731894 7.467776 9.319658 11.188627 46 H 5.531341 4.935346 4.372033 6.015895 9.490365 47 H 9.736096 8.529804 8.827665 10.759597 13.291313 48 H 7.849296 7.213643 6.441290 8.084045 11.919387 41 42 43 44 45 41 H 0.000000 42 H 6.242435 0.000000 43 H 10.483952 7.607972 0.000000 44 H 5.816739 4.166479 9.292100 0.000000 45 H 11.664035 9.214881 2.259812 10.086276 0.000000 46 H 8.483749 7.969163 4.792889 7.401159 4.297256 47 H 13.212225 11.100628 4.707229 11.247388 2.453507 48 H 10.526894 10.113300 6.344821 8.934429 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740139 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891237220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1573 403. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000414 -0.000002850 -0.000001977 2 9 0.000000378 -0.000001855 -0.000000375 3 9 -0.000000373 0.000001210 0.000000220 4 8 -0.000000134 0.000001296 0.000000476 5 7 -0.000000184 -0.000000399 0.000002447 6 7 -0.000000329 -0.000000657 -0.000000998 7 7 0.000000179 0.000000445 0.000003031 8 7 0.000000089 -0.000000927 0.000004793 9 7 -0.000000435 0.000001865 -0.000000502 10 6 -0.000000089 -0.000000043 0.000000313 11 6 0.000000202 -0.000000294 -0.000001218 12 6 0.000000270 -0.000001208 0.000001060 13 6 -0.000000208 0.000000395 0.000000067 14 6 -0.000000127 0.000000900 -0.000002330 15 6 0.000000362 -0.000000434 -0.000001553 16 6 0.000000296 -0.000000604 -0.000000121 17 6 -0.000000254 0.000001694 0.000000592 18 6 0.000000244 -0.000000918 -0.000001637 19 6 -0.000000092 -0.000000354 -0.000000149 20 6 -0.000000407 0.000001953 0.000000493 21 6 0.000000036 -0.000001533 0.000003424 22 6 0.000000487 -0.000002220 -0.000001417 23 6 0.000000011 0.000000959 0.000000324 24 6 0.000000139 -0.000000419 -0.000001282 25 6 -0.000000134 -0.000000176 0.000004361 26 6 0.000000431 -0.000001084 -0.000001466 27 6 -0.000000139 0.000000961 -0.000000922 28 6 0.000000070 -0.000000488 -0.000001507 29 6 -0.000000057 0.000001498 -0.000000388 30 6 -0.000000040 0.000000826 -0.000000943 31 6 -0.000000383 0.000001342 -0.000000597 32 1 0.000000292 -0.000001159 -0.000001673 33 1 0.000000114 -0.000001176 0.000001191 34 1 0.000000302 -0.000001970 0.000000841 35 1 -0.000000288 0.000001665 -0.000001973 36 1 -0.000000160 0.000001297 -0.000002291 37 1 -0.000000026 0.000000579 -0.000003395 38 1 -0.000000264 0.000001391 0.000001438 39 1 -0.000000488 0.000002446 0.000000706 40 1 0.000000257 -0.000001161 -0.000000237 41 1 -0.000000581 0.000002985 0.000000731 42 1 0.000000316 -0.000002368 0.000003077 43 1 0.000000758 -0.000003155 -0.000001752 44 1 -0.000000342 0.000001058 0.000005143 45 1 0.000000429 -0.000002199 -0.000001713 46 1 -0.000000262 0.000001475 -0.000000592 47 1 0.000000220 -0.000001129 -0.000001454 48 1 -0.000000499 0.000002539 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000081 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= -5.46D-12 DEPred=-6.87D-12 R= 7.94D-01 Trust test= 7.94D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.43291005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28146 0.71854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 0.00000 1.92460 A31 1.93102 0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 -0.00000 1.89106 A36 1.98156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.362423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718963 2.571734 2 9 0 -3.568843 -1.114881 1.743976 3 9 0 -7.012116 -1.112370 -1.424085 4 8 0 -0.871095 0.270621 -1.266939 5 7 0 -2.118250 2.042415 0.710893 6 7 0 1.546819 -1.022798 0.238434 7 7 0 -1.809863 2.736463 -0.406722 8 7 0 -3.471565 3.764272 0.718472 9 7 0 8.643710 0.965851 -1.664667 10 6 0 -1.558202 -0.216466 -0.142142 11 6 0 -0.888703 -1.568574 0.262962 12 6 0 -1.428085 0.804227 1.013347 13 6 0 -3.036805 -0.461676 -0.473978 14 6 0 -0.805898 -2.525817 -0.929204 15 6 0 0.475538 -1.388870 0.874217 16 6 0 -3.968699 -0.894943 0.470484 17 6 0 -3.518007 -0.261947 -1.770236 18 6 0 2.648907 -0.973434 1.062963 19 6 0 -5.305006 -1.120573 0.183582 20 6 0 -4.850695 -0.475113 -2.109717 21 6 0 -3.110350 2.667021 1.365004 22 6 0 2.401548 -1.319448 2.369132 23 6 0 -5.723647 -0.901295 -1.120652 24 6 0 3.943672 -0.566211 0.497771 25 6 0 -2.651661 3.756999 -0.358213 26 6 0 5.123763 -0.594122 1.256837 27 6 0 4.009826 -0.135979 -0.835974 28 6 0 6.332507 -0.201073 0.706618 29 6 0 5.213792 0.258783 -1.397593 30 6 0 6.385040 0.229453 -0.627714 31 6 0 7.630014 0.635287 -1.199675 32 1 0 -1.532178 -2.011900 1.029102 33 1 0 -0.368560 1.026910 1.163427 34 1 0 -1.846971 0.412229 1.940031 35 1 0 -0.149323 -2.116074 -1.698038 36 1 0 -1.796408 -2.689587 -1.361314 37 1 0 -0.407162 -3.491247 -0.606844 38 1 0 -1.060917 1.227221 -1.329399 39 1 0 -2.812354 0.062981 -2.526411 40 1 0 -5.990989 -1.455120 0.952540 41 1 0 -5.211081 -0.316718 -3.119861 42 1 0 -3.525301 2.297360 2.292404 43 1 0 3.084628 -1.357243 3.205622 44 1 0 -2.664892 4.518224 -1.126222 45 1 0 5.105328 -0.931579 2.287845 46 1 0 3.098908 -0.115204 -1.423519 47 1 0 7.238902 -0.227553 1.301994 48 1 0 5.253839 0.591275 -2.429499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082210 3.624914 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128161 4.801196 7 N 5.938616 4.748933 6.550724 2.775182 1.351247 8 N 7.163048 4.986708 6.395912 4.786428 2.190048 9 N 9.353605 12.848920 15.794992 9.548458 11.073484 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678656 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095180 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259276 3.616596 3.612733 2.746466 3.664069 18 C 2.538467 6.256534 9.976978 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965204 3.828396 6.106275 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143882 5.872005 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602821 25 C 7.080377 5.384759 6.622718 4.018835 2.089812 26 C 4.705028 8.721806 12.439272 6.561673 7.726327 27 C 4.975407 8.065397 11.080723 4.916752 6.685172 28 C 6.079800 9.997394 13.544346 7.483936 8.743486 29 C 6.293332 9.428208 12.302585 6.086302 7.834916 30 C 6.767834 10.320463 13.487717 7.284354 8.796854 31 C 8.192770 11.710789 14.747767 8.509193 10.032892 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281910 3.894371 7.443694 2.594455 2.073030 34 H 3.417223 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449328 3.102892 5.175854 37 H 3.818359 4.601055 7.067699 3.847416 5.940174 38 H 5.212751 4.606601 6.395266 0.977250 2.438296 39 H 6.468847 4.493978 4.498285 2.323332 3.857470 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459467 42 H 5.871466 3.456307 6.131593 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188820 6.697111 44 H 8.014270 6.386473 7.119738 4.612987 3.131045 45 H 4.436514 8.693137 12.674524 7.056869 7.969410 46 H 4.904955 7.449247 10.160076 3.991779 6.035707 47 H 6.779534 10.853113 14.536366 8.521716 9.646681 48 H 7.116724 9.908006 12.424448 6.242530 8.143437 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676829 12.660584 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.423000 1.547222 13 C 4.672473 3.426078 4.412436 11.827511 1.535093 14 C 3.026173 5.382613 7.027506 10.100878 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692220 12.926495 2.578010 17 C 5.501464 3.710443 4.733525 12.223992 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852742 5.238436 5.244933 14.224481 3.868080 20 C 6.836809 4.739312 5.279492 13.578417 3.844316 21 C 6.047574 2.198887 1.323798 12.256868 3.604879 22 C 2.314830 6.472384 7.941180 7.775520 4.816917 23 C 7.397402 5.390796 5.497432 14.498384 4.333290 24 C 2.453698 6.695440 8.589966 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708234 4.126834 26 C 3.743720 7.869904 9.652207 4.833087 6.837282 27 C 2.829701 6.504150 8.579014 4.834629 5.611669 28 C 4.878241 8.727361 10.575629 3.510892 7.936241 29 C 4.214941 7.513485 9.602167 3.512208 6.903762 30 C 5.072153 8.572653 10.557454 2.592130 7.970554 31 C 6.467045 9.703349 11.692514 1.163215 9.288013 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953912 2.732269 4.161703 9.445785 2.160034 34 H 4.058638 3.303134 3.920167 11.106517 2.194103 35 H 2.796797 5.288856 7.173233 9.317554 2.830948 36 H 4.063809 5.509396 6.984551 11.065726 2.767571 37 H 3.259720 6.386861 7.986838 10.144111 3.502147 38 H 3.784306 1.920954 4.054827 9.713933 1.934194 39 H 5.275005 3.556062 4.966224 11.523853 2.708455 40 H 7.583890 6.074436 5.800374 15.062711 4.730981 41 H 7.579307 5.315197 5.866275 13.989917 4.713850 42 H 6.400676 3.228130 2.152204 12.865308 4.014451 43 H 3.358708 7.332360 8.683289 7.747250 5.836503 44 H 7.092512 2.103195 2.149898 11.865654 4.960894 45 H 4.107480 8.278592 9.903385 5.634070 7.128735 46 H 2.448427 5.767313 7.925248 5.654349 4.831237 47 H 5.844945 9.673947 11.445054 3.492674 8.914858 48 H 4.844078 7.654367 9.803586 3.495211 7.231069 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435966 22 C 3.914558 4.584128 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171473 6.703833 8.343149 6.608411 4.731175 27 C 5.220687 5.820211 7.063437 5.376915 4.121369 28 C 7.362931 7.831443 9.446996 7.683565 5.978548 29 C 6.583094 7.086937 8.333336 6.649065 5.506990 30 C 7.545432 8.004272 9.448411 7.706621 6.308485 31 C 8.919913 9.326047 10.747604 9.012788 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872406 2.130288 3.644011 4.947967 40 H 5.149924 5.091997 3.427693 5.618943 6.467341 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462838 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358798 6.879161 8.610622 6.916183 4.862346 46 H 4.567005 5.222770 6.218412 4.615508 3.712665 47 H 8.302763 8.732958 10.430678 8.659046 6.875663 48 H 7.045928 7.519750 8.582980 6.977647 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309846 6.820058 4.534109 4.997550 22 C 6.660714 7.300260 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270603 9.173232 25 C 4.905292 4.346986 7.245189 5.578932 5.080776 26 C 9.131358 9.162625 2.511250 10.497059 10.527947 27 C 8.120328 7.586632 2.481812 9.422050 8.958029 28 C 10.327248 10.157319 3.780533 11.685493 11.535634 29 C 9.441342 8.755247 3.761825 10.726036 10.116306 30 C 10.472355 9.980840 4.273642 11.795675 11.354933 31 C 11.817833 11.198613 5.702538 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621682 5.471771 5.749703 34 H 2.893094 4.124676 4.785628 4.170443 5.119589 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004090 5.346319 4.142315 3.846125 37 H 4.537177 4.632409 4.297347 5.498522 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094397 4.392806 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792389 4.898224 7.949044 6.362533 5.538810 45 H 9.254301 9.553969 2.745194 10.622556 10.893545 46 H 7.358417 6.627617 2.668642 8.615063 7.987277 47 H 11.258203 11.187085 4.656342 12.625290 12.564212 48 H 9.781306 8.837867 4.629392 11.011259 10.165680 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808015 2.539194 9.807581 0.000000 25 C 2.089958 7.664440 5.631883 7.932293 0.000000 26 C 8.857052 3.028820 11.109146 1.403416 9.055267 27 C 7.962288 3.776224 9.767664 1.402980 7.730392 28 C 9.890752 4.412160 12.213930 2.425587 9.874992 29 C 9.095213 4.958604 11.002276 2.426154 8.670824 30 C 10.003754 5.220000 12.171356 2.803583 9.704545 31 C 11.227686 6.625272 13.442009 4.232498 10.778033 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825260 6.132859 4.645048 3.870572 34 H 2.647805 4.607900 5.110943 6.047231 4.137262 35 H 6.405303 4.866563 5.734296 4.896557 6.523022 36 H 6.152439 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357776 7.591882 38 H 3.678724 5.670389 5.129835 5.621464 3.142204 39 H 4.691795 7.284382 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327350 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943682 5.168468 8.197945 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483203 6.223118 8.494819 1.081424 45 H 9.016591 2.732668 11.352774 2.165018 9.442207 46 H 7.353334 4.039891 8.862683 2.146716 7.014120 47 H 10.746606 5.072575 13.204197 3.408813 10.791487 48 H 9.416296 5.900278 11.155539 3.409577 8.764073 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809076 6.140961 8.076903 7.520171 8.393513 33 H 5.727310 4.951786 6.827951 6.189628 7.032442 34 H 7.076060 6.504522 8.294655 7.811380 8.625122 35 H 6.233223 4.686412 7.173822 5.873093 7.024600 36 H 7.689893 6.364687 8.749188 7.605071 8.717514 37 H 6.515963 5.551586 7.614037 6.803171 7.744550 38 H 6.946666 5.273919 7.800519 6.349370 7.545209 39 H 8.816275 7.031309 9.703128 8.107503 9.392808 40 H 11.152202 10.244765 12.389578 11.576170 12.589721 41 H 11.226817 9.501259 12.161814 10.581842 11.873463 42 H 9.178201 8.513873 10.292389 9.702764 10.536518 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616559 8.142341 10.323965 8.960477 10.027131 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349539 3.256749 0.000000 34 H 9.986028 2.608694 1.779508 0.000000 35 H 8.266586 3.059483 4.256101 4.744456 0.000000 36 H 9.996916 2.498634 4.714385 4.530198 1.776284 37 H 9.054056 2.475975 4.852741 4.878191 1.774342 38 H 8.712032 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582907 3.539239 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018722 5.798436 6.603174 6.119730 5.557036 42 H 11.806700 4.913063 3.585199 2.548466 6.840998 43 H 6.636065 5.145941 4.666825 5.390123 5.922850 44 H 11.003076 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841638 5.921439 7.089517 6.700870 46 H 4.598290 5.573129 4.474376 6.004446 3.824898 47 H 2.675034 8.954899 7.711443 9.130690 8.194668 48 H 2.675932 8.049128 6.686573 8.339445 6.087605 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185848 4.509528 5.359265 4.685718 43 H 6.815905 5.592983 6.665690 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002556 6.731914 7.467761 9.319651 11.188627 46 H 5.531314 4.935296 4.372082 6.015907 9.490376 47 H 9.736100 8.529809 8.827661 10.759593 13.291315 48 H 7.849270 7.213597 6.441335 8.084056 11.919399 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292092 0.000000 45 H 11.664031 9.214870 2.259808 10.086255 0.000000 46 H 8.483754 7.969234 4.792892 7.401245 4.297257 47 H 13.212222 11.100638 4.707228 11.247390 2.453507 48 H 10.526899 10.113377 6.344824 8.934527 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887205237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2988 293. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2419 912. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000607 -0.000002581 -0.000001745 2 9 0.000000359 -0.000001878 -0.000000387 3 9 -0.000000201 0.000001227 0.000000270 4 8 -0.000000241 0.000001242 0.000000517 5 7 0.000000155 -0.000000870 0.000002508 6 7 0.000000247 -0.000000141 -0.000001310 7 7 -0.000000204 0.000000315 0.000003253 8 7 0.000000048 -0.000000765 0.000004434 9 7 -0.000000279 0.000001924 -0.000000555 10 6 -0.000000001 0.000000124 0.000000137 11 6 0.000000053 -0.000000309 -0.000001403 12 6 0.000000115 -0.000001025 0.000001158 13 6 -0.000000032 0.000000361 0.000000239 14 6 -0.000000106 0.000000884 -0.000002307 15 6 0.000000095 -0.000000949 -0.000001318 16 6 0.000000087 -0.000000626 -0.000000027 17 6 -0.000000364 0.000001669 0.000000403 18 6 0.000000260 -0.000001061 -0.000001200 19 6 0.000000058 -0.000000347 -0.000000087 20 6 -0.000000385 0.000001969 0.000000517 21 6 0.000000222 -0.000001501 0.000003331 22 6 0.000000464 -0.000002330 -0.000001808 23 6 -0.000000193 0.000000950 0.000000233 24 6 0.000000073 -0.000000430 -0.000001195 25 6 -0.000000215 0.000000296 0.000004408 26 6 0.000000205 -0.000001161 -0.000001474 27 6 -0.000000153 0.000000928 -0.000000745 28 6 0.000000140 -0.000000573 -0.000001267 29 6 -0.000000283 0.000001552 -0.000000640 30 6 -0.000000081 0.000000800 -0.000000856 31 6 -0.000000300 0.000001380 -0.000000659 32 1 0.000000230 -0.000001109 -0.000001638 33 1 0.000000206 -0.000001218 0.000001192 34 1 0.000000347 -0.000002049 0.000000865 35 1 -0.000000240 0.000001702 -0.000002029 36 1 -0.000000187 0.000001304 -0.000002295 37 1 -0.000000006 0.000000570 -0.000003351 38 1 -0.000000280 0.000001271 0.000001535 39 1 -0.000000456 0.000002449 0.000000668 40 1 0.000000222 -0.000001145 -0.000000270 41 1 -0.000000557 0.000002980 0.000000742 42 1 0.000000346 -0.000002453 0.000003107 43 1 0.000000578 -0.000003171 -0.000001910 44 1 -0.000000331 0.000001030 0.000005151 45 1 0.000000459 -0.000002196 -0.000001816 46 1 -0.000000261 0.000001516 -0.000000606 47 1 0.000000248 -0.000001145 -0.000001485 48 1 -0.000000466 0.000002594 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005151 RMS 0.000001400 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 0.000000029 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= -4.68D-11 DEPred=-2.36D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.39673333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65181 0.34819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 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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 0.000008 0.000004 NO Predicted change in Energy=-3.937054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571735 2 9 0 -3.568843 -1.114877 1.743978 3 9 0 -7.012118 -1.112369 -1.424081 4 8 0 -0.871095 0.270616 -1.266941 5 7 0 -2.118247 2.042415 0.710888 6 7 0 1.546818 -1.022799 0.238435 7 7 0 -1.809860 2.736461 -0.406729 8 7 0 -3.471559 3.764275 0.718465 9 7 0 8.643706 0.965862 -1.664663 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568575 0.262964 12 6 0 -1.428083 0.804227 1.013344 13 6 0 -3.036806 -0.461677 -0.473977 14 6 0 -0.805899 -2.525821 -0.929201 15 6 0 0.475538 -1.388872 0.874218 16 6 0 -3.968699 -0.894941 0.470486 17 6 0 -3.518008 -0.261951 -1.770235 18 6 0 2.648907 -0.973436 1.062963 19 6 0 -5.305006 -1.120571 0.183585 20 6 0 -4.850696 -0.475116 -2.109716 21 6 0 -3.110345 2.667025 1.364999 22 6 0 2.401548 -1.319451 2.369133 23 6 0 -5.723648 -0.901295 -1.120649 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651657 3.756998 -0.358220 26 6 0 5.123764 -0.594135 1.256834 27 6 0 4.009822 -0.135964 -0.835969 28 6 0 6.332507 -0.201084 0.706615 29 6 0 5.213788 0.258801 -1.397586 30 6 0 6.385038 0.229458 -0.627712 31 6 0 7.630011 0.635295 -1.199672 32 1 0 -1.532179 -2.011899 1.029104 33 1 0 -0.368557 1.026910 1.163423 34 1 0 -1.846969 0.412231 1.940029 35 1 0 -0.149324 -2.116079 -1.698036 36 1 0 -1.796409 -2.689590 -1.361312 37 1 0 -0.407164 -3.491250 -0.606839 38 1 0 -1.060916 1.227217 -1.329403 39 1 0 -2.812355 0.062975 -2.526412 40 1 0 -5.990989 -1.455115 0.952544 41 1 0 -5.211082 -0.316723 -3.119859 42 1 0 -3.525296 2.297366 2.292400 43 1 0 3.084628 -1.357247 3.205623 44 1 0 -2.664887 4.518222 -1.126231 45 1 0 5.105331 -0.931606 2.287838 46 1 0 3.098902 -0.115179 -1.423510 47 1 0 7.238905 -0.227574 1.301988 48 1 0 5.253832 0.591304 -2.429488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082213 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801193 7 N 5.938620 4.748933 6.550724 2.775182 1.351247 8 N 7.163051 4.986708 6.395914 4.786428 2.190048 9 N 9.353604 12.848917 15.794991 9.548455 11.073475 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678659 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976978 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828397 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634915 11.136476 5.195812 6.602817 25 C 7.080380 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721806 12.439272 6.561675 7.726330 27 C 4.975407 8.065393 11.080722 4.916747 6.685158 28 C 6.079800 9.997394 13.544347 7.483937 8.743486 29 C 6.293331 9.428204 12.302584 6.086297 7.834901 30 C 6.767833 10.320460 13.487716 7.284352 8.796847 31 C 8.192770 11.710786 14.747767 8.509190 10.032884 32 H 2.768924 2.337454 6.070996 3.304351 4.108796 33 H 3.281914 3.894370 7.443694 2.594455 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906926 5.449329 3.102891 5.175854 37 H 3.818356 4.601055 7.067699 3.847416 5.940174 38 H 5.212754 4.606601 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871469 3.456308 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188821 6.697112 44 H 8.014273 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693139 12.674525 7.056873 7.969420 46 H 4.904955 7.449241 10.160074 3.991770 6.035686 47 H 6.779534 10.853113 14.536366 8.521718 9.646685 48 H 7.116724 9.908001 12.424447 6.242523 8.143417 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611989 10.676819 12.660571 0.000000 10 C 3.230505 2.975420 4.499765 10.382433 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422993 1.547222 13 C 4.672472 3.426078 4.412437 11.827509 1.535093 14 C 3.026174 5.382613 7.027506 10.100881 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692221 12.926493 2.578010 17 C 5.501464 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441289 19 C 6.852741 5.238436 5.244935 14.224479 3.868080 20 C 6.836809 4.739312 5.279494 13.578417 3.844316 21 C 6.047571 2.198887 1.323798 12.256857 3.604879 22 C 2.314830 6.472386 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497434 14.498383 4.333290 24 C 2.453698 6.695437 8.589962 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708222 4.126835 26 C 3.743719 7.869908 9.652210 4.833087 6.837283 27 C 2.829701 6.504135 8.578997 4.834629 5.611664 28 C 4.878241 8.727362 10.575629 3.510892 7.936241 29 C 4.214941 7.513470 9.602149 3.512208 6.903758 30 C 5.072153 8.572645 10.557444 2.592130 7.970552 31 C 6.467044 9.703340 11.692502 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939474 2.143845 33 H 2.953908 2.732269 4.161703 9.445777 2.160033 34 H 4.058636 3.303134 3.920167 11.106511 2.194103 35 H 2.796798 5.288856 7.173233 9.317557 2.830948 36 H 4.063810 5.509396 6.984552 11.065729 2.767571 37 H 3.259722 6.386861 7.986839 10.144116 3.502147 38 H 3.784305 1.920953 4.054827 9.713929 1.934194 39 H 5.275005 3.556062 4.966225 11.523852 2.708455 40 H 7.583890 6.074436 5.800375 15.062709 4.730981 41 H 7.579307 5.315197 5.866277 13.989917 4.713850 42 H 6.400673 3.228130 2.152204 12.865297 4.014451 43 H 3.358708 7.332362 8.683290 7.747249 5.836504 44 H 7.092509 2.103195 2.149898 11.865642 4.960894 45 H 4.107479 8.278603 9.903397 5.634070 7.128738 46 H 2.448428 5.767290 7.925224 5.654349 4.831230 47 H 5.844945 9.673952 11.445059 3.492674 8.914860 48 H 4.844079 7.654345 9.803561 3.495211 7.231062 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911972 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584129 6.196349 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182663 6.530477 24 C 4.940821 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171473 6.703835 8.343150 6.608409 4.731175 27 C 5.220688 5.820200 7.063433 5.376921 4.121369 28 C 7.362930 7.831443 9.446996 7.683564 5.978547 29 C 6.583094 7.086926 8.333333 6.649071 5.506990 30 C 7.545432 8.004267 9.448410 7.706623 6.308485 31 C 8.919913 9.326041 10.747602 9.012791 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358797 6.879168 8.610624 6.916177 4.862345 46 H 4.567007 5.222754 6.218406 4.615518 3.712666 47 H 8.302763 8.732961 10.430680 8.659043 6.875662 48 H 7.045929 7.519736 8.582976 6.977656 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309847 6.820055 4.534110 4.997551 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245187 5.578933 5.080778 26 C 9.131358 9.162626 2.511250 10.497059 10.527948 27 C 8.120324 7.586630 2.481812 9.422047 8.958027 28 C 10.327247 10.157320 3.780533 11.685493 11.535634 29 C 9.441339 8.755244 3.761825 10.726034 10.116304 30 C 10.472353 9.980840 4.273642 11.795674 11.354933 31 C 11.817830 11.198612 5.702537 13.126734 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471771 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119589 35 H 4.558650 3.845911 4.093757 5.577866 4.996513 36 H 3.360817 3.004090 5.346319 4.142316 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801579 7.094395 4.392808 5.368610 43 H 7.579189 8.339882 2.219944 8.920465 9.591681 44 H 5.792389 4.898225 7.949043 6.362533 5.538811 45 H 9.254303 9.553971 2.745194 10.622557 10.893546 46 H 7.358412 6.627613 2.668642 8.615059 7.987274 47 H 11.258203 11.187086 4.656342 12.625291 12.564213 48 H 9.781301 8.837864 4.629392 11.011255 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808011 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631884 7.932289 0.000000 26 C 8.857055 3.028821 11.109146 1.403416 9.055271 27 C 7.962273 3.776223 9.767662 1.402980 7.730375 28 C 9.890752 4.412160 12.213930 2.425587 9.874993 29 C 9.095197 4.958603 11.002274 2.426154 8.670807 30 C 10.003746 5.219999 12.171355 2.803583 9.704536 31 C 11.227676 6.625272 13.442008 4.232498 10.778022 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825261 6.132859 4.645044 3.870572 34 H 2.647805 4.607900 5.110943 6.047228 4.137262 35 H 6.405303 4.866562 5.734297 4.896557 6.523021 36 H 6.152440 5.780687 4.321936 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357778 7.591882 38 H 3.678724 5.670391 5.129835 5.621463 3.142204 39 H 4.691796 7.284383 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984710 6.327351 41 H 5.781851 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943683 5.168470 8.197941 3.149533 43 H 7.613169 1.080621 9.823963 2.948923 8.471212 44 H 3.135537 8.483204 6.223119 8.494815 1.081424 45 H 9.016602 2.732669 11.352775 2.165018 9.442218 46 H 7.353311 4.039890 8.862680 2.146716 7.014094 47 H 10.746610 5.072575 13.204198 3.408813 10.791492 48 H 9.416274 5.900278 11.155536 3.409577 8.764047 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520172 8.393513 33 H 5.727313 4.951773 6.827951 6.189616 7.032435 34 H 7.076062 6.504513 8.294655 7.811370 8.625117 35 H 6.233220 4.686418 7.173820 5.873099 7.024602 36 H 7.689891 6.364693 8.749187 7.605076 8.717516 37 H 6.515959 5.551596 7.614035 6.803180 7.744554 38 H 6.946669 5.273910 7.800521 6.349362 7.545206 39 H 8.816277 7.031307 9.703129 8.107501 9.392807 40 H 11.152202 10.244763 12.389578 11.576167 12.589720 41 H 11.226818 9.501258 12.161815 10.581842 11.873463 42 H 9.178204 8.513859 10.292388 9.702749 10.536509 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616563 8.142325 10.323966 8.960459 10.027121 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349532 3.256750 0.000000 34 H 9.986022 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996919 2.498634 4.714384 4.530199 1.776284 37 H 9.054060 2.475975 4.852741 4.878191 1.774342 38 H 8.712027 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539240 40 H 13.947526 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798435 6.603174 6.119730 5.557037 42 H 11.806690 4.913064 3.585198 2.548466 6.840999 43 H 6.636064 5.145941 4.666826 5.390123 5.922849 44 H 11.003065 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841637 5.921448 7.089524 6.700864 46 H 4.598289 5.573130 4.474356 6.004431 3.824910 47 H 2.675034 8.954898 7.711446 9.130693 8.194664 48 H 2.675932 8.049130 6.686556 8.339432 6.087614 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359266 4.685720 43 H 6.815904 5.592982 6.665692 8.345517 9.351618 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002551 6.731905 7.467767 9.319654 11.188628 46 H 5.531323 4.935312 4.372067 6.015903 9.490373 47 H 9.736097 8.529805 8.827664 10.759595 13.291315 48 H 7.849278 7.213611 6.441321 8.084053 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242426 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816730 4.166479 9.292094 0.000000 45 H 11.664033 9.214880 2.259810 10.086267 0.000000 46 H 8.483752 7.969213 4.792891 7.401219 4.297257 47 H 13.212224 11.100642 4.707228 11.247396 2.453507 48 H 10.526897 10.113356 6.344822 8.934499 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888206137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3130 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3385 2815. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000002596 -0.000001764 2 9 0.000000351 -0.000001882 -0.000000384 3 9 -0.000000232 0.000001221 0.000000261 4 8 -0.000000244 0.000001236 0.000000530 5 7 0.000000109 -0.000000813 0.000002525 6 7 0.000000082 -0.000000221 -0.000001214 7 7 -0.000000175 0.000000332 0.000003236 8 7 0.000000030 -0.000000816 0.000004491 9 7 -0.000000358 0.000001890 -0.000000522 10 6 -0.000000022 0.000000084 0.000000155 11 6 0.000000097 -0.000000313 -0.000001328 12 6 0.000000153 -0.000001068 0.000001165 13 6 -0.000000070 0.000000368 0.000000203 14 6 -0.000000101 0.000000895 -0.000002305 15 6 0.000000200 -0.000000891 -0.000001427 16 6 0.000000125 -0.000000606 -0.000000077 17 6 -0.000000326 0.000001668 0.000000467 18 6 0.000000256 -0.000001013 -0.000001370 19 6 0.000000060 -0.000000355 -0.000000069 20 6 -0.000000370 0.000001976 0.000000503 21 6 0.000000199 -0.000001511 0.000003356 22 6 0.000000476 -0.000002341 -0.000001724 23 6 -0.000000181 0.000000947 0.000000249 24 6 0.000000090 -0.000000418 -0.000001209 25 6 -0.000000181 0.000000285 0.000004369 26 6 0.000000197 -0.000001152 -0.000001464 27 6 -0.000000171 0.000000915 -0.000000745 28 6 0.000000124 -0.000000594 -0.000001172 29 6 -0.000000378 0.000001530 -0.000000674 30 6 -0.000000177 0.000000768 -0.000000825 31 6 -0.000000030 0.000001472 -0.000000778 32 1 0.000000245 -0.000001102 -0.000001660 33 1 0.000000188 -0.000001209 0.000001193 34 1 0.000000352 -0.000002034 0.000000849 35 1 -0.000000251 0.000001690 -0.000002023 36 1 -0.000000178 0.000001301 -0.000002295 37 1 -0.000000012 0.000000579 -0.000003360 38 1 -0.000000279 0.000001283 0.000001525 39 1 -0.000000466 0.000002453 0.000000671 40 1 0.000000220 -0.000001150 -0.000000270 41 1 -0.000000566 0.000002983 0.000000735 42 1 0.000000357 -0.000002439 0.000003071 43 1 0.000000627 -0.000003171 -0.000001853 44 1 -0.000000334 0.000001040 0.000005146 45 1 0.000000457 -0.000002179 -0.000001800 46 1 -0.000000246 0.000001499 -0.000000602 47 1 0.000000273 -0.000001125 -0.000001476 48 1 -0.000000448 0.000002581 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001398 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 0.000000019 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.68D-11 DEPred=-3.94D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.12870177D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64925 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10875 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 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-0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00000 -0.00000 -0.91719 D31 1.25162 -0.00000 0.00000 -0.00000 -0.00000 1.25162 D32 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00000 -0.00000 -2.98740 D34 -0.81859 -0.00000 0.00000 -0.00000 -0.00000 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17901 -0.00000 0.00000 -0.00000 -0.00000 1.17901 D37 -2.93536 0.00000 0.00000 -0.00000 -0.00000 -2.93537 D38 -0.88697 -0.00000 0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 -0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 -0.00000 0.00000 -0.00000 -0.00000 -3.09521 D49 0.05236 -0.00000 0.00000 -0.00000 -0.00000 0.05236 D50 1.12805 -0.00000 0.00000 -0.00000 -0.00000 1.12805 D51 -2.00756 -0.00000 0.00000 -0.00000 -0.00000 -2.00756 D52 -0.98448 0.00000 0.00000 -0.00000 -0.00000 -0.98448 D53 2.16309 0.00000 0.00000 -0.00000 -0.00000 2.16309 D54 1.12694 -0.00000 0.00000 -0.00000 -0.00000 1.12694 D55 -0.97573 -0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 -0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93477 -0.00000 0.00000 -0.00001 -0.00001 1.93476 D64 -1.23770 -0.00000 0.00000 -0.00001 -0.00001 -1.23771 D65 -2.16757 -0.00000 0.00000 -0.00001 -0.00001 -2.16758 D66 0.94315 -0.00000 0.00000 -0.00001 -0.00001 0.94314 D67 -0.10332 -0.00000 0.00000 -0.00001 -0.00001 -0.10333 D68 3.00740 -0.00000 0.00000 -0.00001 -0.00001 3.00739 D69 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00019 D70 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D72 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D73 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D78 0.00311 0.00000 0.00000 -0.00000 -0.00000 0.00311 D79 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D88 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05429 -0.00000 0.00000 -0.00002 -0.00002 -3.05431 D90 0.08788 -0.00000 0.00000 -0.00002 -0.00002 0.08787 D91 0.09127 -0.00000 0.00000 -0.00002 -0.00002 0.09125 D92 -3.04975 -0.00000 0.00000 -0.00002 -0.00002 -3.04977 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 0.00000 -0.00000 -0.00000 0.01134 D103 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00182 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.589401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718957 2.571734 2 9 0 -3.568843 -1.114885 1.743974 3 9 0 -7.012115 -1.112372 -1.424089 4 8 0 -0.871095 0.270627 -1.266936 5 7 0 -2.118255 2.042415 0.710898 6 7 0 1.546821 -1.022797 0.238433 7 7 0 -1.809867 2.736466 -0.406715 8 7 0 -3.471574 3.764268 0.718477 9 7 0 8.643715 0.965838 -1.664671 10 6 0 -1.558203 -0.216463 -0.142141 11 6 0 -0.888701 -1.568571 0.262961 12 6 0 -1.428088 0.804227 1.013350 13 6 0 -3.036805 -0.461675 -0.473978 14 6 0 -0.805896 -2.525812 -0.929207 15 6 0 0.475539 -1.388867 0.874216 16 6 0 -3.968698 -0.894945 0.470483 17 6 0 -3.518006 -0.261943 -1.770236 18 6 0 2.648909 -0.973431 1.062963 19 6 0 -5.305005 -1.120577 0.183579 20 6 0 -4.850694 -0.475110 -2.109719 21 6 0 -3.110358 2.667017 1.365009 22 6 0 2.401548 -1.319442 2.369133 23 6 0 -5.723646 -0.901296 -1.120654 24 6 0 3.943674 -0.566211 0.497771 25 6 0 -2.651669 3.756999 -0.358205 26 6 0 5.123763 -0.594112 1.256840 27 6 0 4.009831 -0.135993 -0.835979 28 6 0 6.332507 -0.201067 0.706620 29 6 0 5.213798 0.258766 -1.397598 30 6 0 6.385044 0.229446 -0.627716 31 6 0 7.630018 0.635277 -1.199678 32 1 0 -1.532176 -2.011899 1.029100 33 1 0 -0.368563 1.026913 1.163432 34 1 0 -1.846974 0.412227 1.940033 35 1 0 -0.149322 -2.116067 -1.698041 36 1 0 -1.796405 -2.689582 -1.361317 37 1 0 -0.407158 -3.491242 -0.606848 38 1 0 -1.060918 1.227227 -1.329395 39 1 0 -2.812354 0.062988 -2.526410 40 1 0 -5.990987 -1.455126 0.952536 41 1 0 -5.211080 -0.316713 -3.119862 42 1 0 -3.525310 2.297354 2.292407 43 1 0 3.084628 -1.357237 3.205623 44 1 0 -2.664900 4.518226 -1.126213 45 1 0 5.105326 -0.931558 2.287852 46 1 0 3.098914 -0.115225 -1.423526 47 1 0 7.238901 -0.227538 1.301999 48 1 0 5.253846 0.591247 -2.429508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617020 4.273531 6.296785 0.000000 5 N 5.082207 3.624913 6.201670 2.933678 0.000000 6 N 2.562474 5.333399 8.719368 3.128162 4.801201 7 N 5.938613 4.748933 6.550724 2.775182 1.351247 8 N 7.163045 4.986707 6.395908 4.786428 2.190048 9 N 9.353605 12.848924 15.794994 9.548461 11.073497 10 C 3.865670 2.899528 5.673729 1.405183 2.478682 11 C 2.834329 3.095543 6.367923 2.392393 3.840790 12 C 3.678653 2.966418 6.387160 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419783 2.918584 14 C 3.914550 4.095179 6.384346 2.817514 5.028015 15 C 1.750722 4.145910 7.837322 3.025207 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664068 18 C 2.538467 6.256534 9.976978 4.400742 5.652002 19 C 6.534988 2.334336 2.344971 4.868162 4.520836 20 C 7.403644 4.111375 2.355404 4.135652 4.664766 21 C 5.965201 3.828395 6.106272 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143880 5.872005 23 C 7.496050 3.590946 1.340439 4.994202 5.001886 24 C 3.979873 7.634918 11.136478 5.195814 6.602827 25 C 7.080373 5.384759 6.622716 4.018834 2.089811 26 C 4.705028 8.721806 12.439272 6.561672 7.726328 27 C 4.975407 8.065401 11.080725 4.916757 6.685187 28 C 6.079800 9.997395 13.544347 7.483936 8.743490 29 C 6.293332 9.428212 12.302587 6.086307 7.834932 30 C 6.767834 10.320466 13.487718 7.284357 8.796865 31 C 8.192771 11.710792 14.747769 8.509196 10.032904 32 H 2.768925 2.337453 6.070997 3.304351 4.108796 33 H 3.281907 3.894370 7.443694 2.594455 2.073030 34 H 3.417220 2.309836 6.349834 3.355151 2.059582 35 H 4.381179 4.954085 6.941209 2.530437 5.193520 36 H 4.784085 3.906922 5.449326 3.102893 5.175854 37 H 3.818362 4.601053 7.067698 3.847416 5.940174 38 H 5.212748 4.606601 6.395266 0.977250 2.438296 39 H 6.468846 4.493978 4.498285 2.323333 3.857469 40 H 6.936273 2.570782 2.609315 5.841025 5.223910 41 H 8.359243 5.195278 2.598547 4.755394 5.459466 42 H 5.871464 3.456305 6.131588 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188818 6.697109 44 H 8.014267 6.386473 7.119736 4.612986 3.131045 45 H 4.436514 8.693136 12.674524 7.056867 7.969405 46 H 4.904956 7.449252 10.160079 3.991788 6.035729 47 H 6.779534 10.853113 14.536366 8.521715 9.646681 48 H 7.116724 9.908011 12.424451 6.242538 8.143458 6 7 8 9 10 6 N 0.000000 7 N 5.080909 0.000000 8 N 6.952031 2.254708 0.000000 9 N 7.611989 10.676842 12.660602 0.000000 10 C 3.230508 2.975420 4.499764 10.382440 0.000000 11 C 2.496044 4.453129 5.942887 10.050171 1.562221 12 C 3.576115 2.428145 3.608965 10.423009 1.547222 13 C 4.672474 3.426077 4.412434 11.827514 1.535093 14 C 3.026171 5.382614 7.027505 10.100875 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558050 16 C 5.521878 4.314762 4.692218 12.926498 2.578009 17 C 5.501466 3.710443 4.733522 12.223995 2.548253 18 C 1.377274 5.983642 7.747566 6.865745 4.441290 19 C 6.852743 5.238436 5.244930 14.224484 3.868080 20 C 6.836811 4.739311 5.279488 13.578419 3.844316 21 C 6.047579 2.198887 1.323798 12.256883 3.604878 22 C 2.314830 6.472383 7.941180 7.775521 4.816916 23 C 7.397403 5.390796 5.497429 14.498386 4.333290 24 C 2.453697 6.695446 8.589975 5.395712 5.549996 25 C 6.389816 1.323809 1.353345 11.708251 4.126834 26 C 3.743720 7.869904 9.652209 4.833087 6.837282 27 C 2.829700 6.504166 8.579032 4.834629 5.611674 28 C 4.878241 8.727364 10.575634 3.510892 7.936242 29 C 4.214941 7.513502 9.602188 3.512208 6.903768 30 C 5.072153 8.572664 10.557468 2.592131 7.970558 31 C 6.467045 9.703362 11.692530 1.163215 9.288017 32 H 3.329219 4.968465 6.100972 10.939473 2.143845 33 H 2.953918 2.732269 4.161704 9.445795 2.160034 34 H 4.058643 3.303134 3.920166 11.106526 2.194103 35 H 2.796796 5.288857 7.173232 9.317550 2.830947 36 H 4.063808 5.509396 6.984549 11.065723 2.767571 37 H 3.259717 6.386861 7.986837 10.144104 3.502147 38 H 3.784309 1.920954 4.054827 9.713940 1.934194 39 H 5.275006 3.556061 4.966220 11.523856 2.708455 40 H 7.583891 6.074436 5.800371 15.062714 4.730981 41 H 7.579308 5.315196 5.866271 13.989919 4.713850 42 H 6.400681 3.228130 2.152204 12.865324 4.014450 43 H 3.358707 7.332358 8.683288 7.747251 5.836502 44 H 7.092517 2.103195 2.149897 11.865672 4.960893 45 H 4.107481 8.278586 9.903380 5.634070 7.128733 46 H 2.448426 5.767337 7.925273 5.654349 4.831246 47 H 5.844945 9.673946 11.445056 3.492675 8.914858 48 H 4.844078 7.654391 9.803614 3.495211 7.231076 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823895 4.489789 17 C 3.571332 3.640443 1.397044 3.631525 4.920517 18 C 3.675442 4.447970 5.911973 4.279521 2.220754 19 C 4.439678 4.407252 2.451788 4.843032 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629876 6.126945 5.435966 22 C 3.914558 4.584128 6.196348 4.756266 2.439079 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940821 5.567742 7.048568 5.332421 3.584192 25 C 5.644077 3.478099 4.237800 6.573176 6.146400 26 C 6.171474 6.703834 8.343149 6.608413 4.731175 27 C 5.220686 5.820223 7.063441 5.376909 4.121369 28 C 7.362931 7.831446 9.446997 7.683565 5.978548 29 C 6.583093 7.086949 8.333340 6.649059 5.506989 30 C 7.545432 8.004280 9.448414 7.706618 6.308485 31 C 8.919913 9.326056 10.747607 9.012785 7.719117 32 H 1.094335 2.818093 2.631795 2.150943 2.107861 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766662 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408775 2.736468 3.782921 3.749740 39 H 3.760720 3.872406 2.130288 3.644011 4.947968 40 H 5.149923 5.091996 3.427693 5.618941 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100561 2.874674 3.937482 6.406008 5.621946 43 H 4.948865 5.462837 7.198155 5.796427 3.499114 44 H 6.491054 4.461079 5.036183 7.287880 6.982681 45 H 6.358799 6.879157 8.610621 6.916188 4.862347 46 H 4.567004 5.222787 6.218418 4.615498 3.712665 47 H 8.302764 8.732958 10.430678 8.659047 6.875663 48 H 7.045927 7.519766 8.582986 6.977638 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823787 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771539 4.309843 6.820062 4.534106 4.997546 22 C 6.660713 7.300260 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804685 1.470268 9.270604 9.173233 25 C 4.905291 4.346984 7.245192 5.578931 5.080774 26 C 9.131358 9.162625 2.511250 10.497059 10.527947 27 C 8.120331 7.586635 2.481812 9.422052 8.958031 28 C 10.327248 10.157320 3.780533 11.685494 11.535634 29 C 9.441346 8.755250 3.761825 10.726039 10.116308 30 C 10.472357 9.980843 4.273642 11.795677 11.354935 31 C 11.817835 11.198616 5.702538 13.126738 12.563014 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621686 5.471771 5.749703 34 H 2.893093 4.124676 4.785631 4.170443 5.119589 35 H 4.558647 3.845910 4.093757 5.577863 4.996511 36 H 3.360814 3.004090 5.346319 4.142313 3.846124 37 H 4.537176 4.632409 4.297346 5.498521 5.576799 38 H 4.024718 2.906759 4.932452 5.080703 4.227205 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702266 4.801575 7.094402 4.392803 5.368604 43 H 7.579189 8.339881 2.219944 8.920465 9.591681 44 H 5.792388 4.898222 7.949048 6.362531 5.538808 45 H 9.254300 9.553968 2.745194 10.622555 10.893544 46 H 7.358422 6.627622 2.668642 8.615066 7.987280 47 H 11.258203 11.187085 4.656342 12.625290 12.564212 48 H 9.781311 8.837872 4.629392 11.011263 10.165684 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073525 8.852810 0.000000 24 C 7.808023 2.539194 9.807582 0.000000 25 C 2.089958 7.664439 5.631881 7.932300 0.000000 26 C 8.857054 3.028820 11.109146 1.403416 9.055268 27 C 7.962305 3.776224 9.767666 1.402980 7.730410 28 C 9.890757 4.412160 12.213930 2.425587 9.874997 29 C 9.095232 4.958604 11.002278 2.426154 8.670844 30 C 10.003767 5.220000 12.171358 2.803583 9.704558 31 C 11.227701 6.625273 13.442011 4.232498 10.778048 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201252 3.825259 6.132858 4.645055 3.870572 34 H 2.647805 4.607900 5.110942 6.047236 4.137262 35 H 6.405302 4.866564 5.734295 4.896555 6.523021 36 H 6.152437 5.780688 4.321934 6.396360 6.579979 37 H 7.008543 4.632711 5.936065 5.357773 7.591881 38 H 3.678724 5.670388 5.129836 5.621467 3.142204 39 H 4.691793 7.284382 3.373665 7.428692 4.286333 40 H 5.045813 8.512332 2.162479 9.984712 6.327349 41 H 5.781846 9.438571 2.145062 9.846777 5.547293 42 H 1.081159 6.943683 5.168465 8.197953 3.149533 43 H 7.613168 1.080621 9.823963 2.948923 8.471209 44 H 3.135537 8.483202 6.223116 8.494826 1.081424 45 H 9.016587 2.732668 11.352773 2.165018 9.442201 46 H 7.353356 4.039891 8.862686 2.146716 7.014145 47 H 10.746608 5.072575 13.204197 3.408813 10.791487 48 H 9.416320 5.900279 11.155542 3.409578 8.764100 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412599 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809076 6.140960 8.076903 7.520170 8.393512 33 H 5.727311 4.951800 6.827954 6.189643 7.032452 34 H 7.076061 6.504533 8.294658 7.811391 8.625130 35 H 6.233225 4.686405 7.173822 5.873087 7.024597 36 H 7.689894 6.364682 8.749188 7.605066 8.717512 37 H 6.515964 5.551576 7.614036 6.803161 7.744544 38 H 6.946666 5.273929 7.800521 6.349380 7.545215 39 H 8.816275 7.031313 9.703128 8.107507 9.392810 40 H 11.152202 10.244768 12.389579 11.576172 12.589723 41 H 11.226818 9.501262 12.161815 10.581845 11.873465 42 H 9.178204 8.513890 10.292395 9.702782 10.536531 43 H 2.922018 4.322266 4.257989 5.323014 5.301397 44 H 9.616560 8.142360 10.323970 8.960499 10.027144 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349549 3.256749 0.000000 34 H 9.986036 2.608693 1.779508 0.000000 35 H 8.266583 3.059483 4.256103 4.744457 0.000000 36 H 9.996913 2.498633 4.714385 4.530198 1.776284 37 H 9.054049 2.475975 4.852742 4.878191 1.774342 38 H 8.712038 4.034417 2.594931 3.459952 3.484899 39 H 10.541863 4.311109 4.529481 4.582907 3.539239 40 H 13.947530 4.494091 6.149524 4.651344 6.448834 41 H 13.018724 5.798437 6.603173 6.119730 5.557035 42 H 11.806715 4.913062 3.585199 2.548466 6.840997 43 H 6.636066 5.145941 4.666824 5.390122 5.922852 44 H 11.003093 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841639 5.921434 7.089514 6.700874 46 H 4.598290 5.573127 4.474397 6.004460 3.824887 47 H 2.675034 8.954899 7.711444 9.130691 8.194670 48 H 2.675932 8.049127 6.686592 8.339460 6.087596 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156934 4.701301 2.419881 0.000000 40 H 4.946950 6.144640 6.058697 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419373 7.185847 4.509528 5.359263 4.685715 43 H 6.815906 5.592985 6.665688 8.345516 9.351619 44 H 7.263750 8.337789 3.666704 4.672413 7.145977 45 H 8.002560 6.731920 7.467757 9.319651 11.188626 46 H 5.531305 4.935281 4.372098 6.015912 9.490380 47 H 9.736101 8.529811 8.827660 10.759593 13.291314 48 H 7.849262 7.213583 6.441349 8.084061 11.919402 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816726 4.166479 9.292091 0.000000 45 H 11.664031 9.214866 2.259807 10.086248 0.000000 46 H 8.483758 7.969256 4.792893 7.401271 4.297257 47 H 13.212222 11.100641 4.707228 11.247390 2.453507 48 H 10.526902 10.113400 6.344825 8.934556 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3885799478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3217 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2434 723. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000517 -0.000002485 -0.000001720 2 9 0.000000345 -0.000001896 -0.000000362 3 9 -0.000000195 0.000001221 0.000000275 4 8 -0.000000291 0.000001198 0.000000552 5 7 0.000000143 -0.000000919 0.000002595 6 7 0.000000071 -0.000000057 -0.000001284 7 7 -0.000000294 0.000000331 0.000003196 8 7 -0.000000029 -0.000000850 0.000004500 9 7 -0.000000273 0.000001918 -0.000000556 10 6 -0.000000009 0.000000105 0.000000114 11 6 0.000000087 -0.000000326 -0.000001331 12 6 0.000000160 -0.000001086 0.000001226 13 6 -0.000000042 0.000000371 0.000000201 14 6 -0.000000080 0.000000915 -0.000002305 15 6 0.000000224 -0.000001067 -0.000001414 16 6 0.000000073 -0.000000579 -0.000000117 17 6 -0.000000316 0.000001647 0.000000479 18 6 0.000000194 -0.000001056 -0.000001400 19 6 0.000000125 -0.000000362 -0.000000010 20 6 -0.000000335 0.000001991 0.000000502 21 6 0.000000210 -0.000001459 0.000003371 22 6 0.000000459 -0.000002432 -0.000001693 23 6 -0.000000258 0.000000947 0.000000214 24 6 0.000000120 -0.000000395 -0.000001208 25 6 -0.000000098 0.000000408 0.000004327 26 6 0.000000274 -0.000001165 -0.000001431 27 6 -0.000000107 0.000000959 -0.000000817 28 6 0.000000206 -0.000000522 -0.000001385 29 6 -0.000000178 0.000001554 -0.000000608 30 6 -0.000000089 0.000000805 -0.000000869 31 6 -0.000000474 0.000001332 -0.000000576 32 1 0.000000240 -0.000001073 -0.000001665 33 1 0.000000202 -0.000001211 0.000001196 34 1 0.000000375 -0.000002044 0.000000834 35 1 -0.000000253 0.000001683 -0.000002029 36 1 -0.000000171 0.000001304 -0.000002292 37 1 -0.000000012 0.000000585 -0.000003350 38 1 -0.000000284 0.000001255 0.000001561 39 1 -0.000000471 0.000002446 0.000000662 40 1 0.000000199 -0.000001145 -0.000000283 41 1 -0.000000567 0.000002980 0.000000727 42 1 0.000000395 -0.000002450 0.000003027 43 1 0.000000624 -0.000003180 -0.000001843 44 1 -0.000000335 0.000001052 0.000005131 45 1 0.000000449 -0.000002207 -0.000001809 46 1 -0.000000274 0.000001520 -0.000000592 47 1 0.000000221 -0.000001155 -0.000001494 48 1 -0.000000475 0.000002590 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005131 RMS 0.000001400 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 0.000000038 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 4.87D-11 DEPred=-1.59D-12 R=-3.06D+01 Trust test=-3.06D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.15239065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 -0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 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2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 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 0.000476 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.875800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.719007 2.571735 2 9 0 -3.568842 -1.114848 1.743995 3 9 0 -7.012130 -1.112358 -1.424050 4 8 0 -0.871097 0.270577 -1.266960 5 7 0 -2.118214 2.042416 0.710853 6 7 0 1.546807 -1.022805 0.238441 7 7 0 -1.809828 2.736441 -0.406777 8 7 0 -3.471498 3.764298 0.718419 9 7 0 8.643676 0.965953 -1.664632 10 6 0 -1.558200 -0.216486 -0.142151 11 6 0 -0.888711 -1.568593 0.262970 12 6 0 -1.428063 0.804223 1.013321 13 6 0 -3.036808 -0.461687 -0.473973 14 6 0 -0.805914 -2.525853 -0.929184 15 6 0 0.475531 -1.388894 0.874222 16 6 0 -3.968701 -0.894927 0.470501 17 6 0 -3.518014 -0.261976 -1.770233 18 6 0 2.648899 -0.973454 1.062965 19 6 0 -5.305012 -1.120549 0.183609 20 6 0 -4.850706 -0.475135 -2.109704 21 6 0 -3.110294 2.667052 1.364966 22 6 0 2.401546 -1.319490 2.369130 23 6 0 -5.723658 -0.901290 -1.120627 24 6 0 3.943659 -0.566211 0.497778 25 6 0 -2.651607 3.756994 -0.358274 26 6 0 5.123766 -0.594210 1.256815 27 6 0 4.009791 -0.135869 -0.835933 28 6 0 6.332505 -0.201135 0.706602 29 6 0 5.213752 0.258920 -1.397545 30 6 0 6.385016 0.229505 -0.627694 31 6 0 7.629984 0.635366 -1.199647 32 1 0 -1.532191 -2.011904 1.029116 33 1 0 -0.368534 1.026895 1.163392 34 1 0 -1.846948 0.412244 1.940014 35 1 0 -0.149335 -2.116124 -1.698023 36 1 0 -1.796424 -2.689620 -1.361294 37 1 0 -0.407186 -3.491281 -0.606811 38 1 0 -1.060909 1.227178 -1.329432 39 1 0 -2.812362 0.062931 -2.526417 40 1 0 -5.990995 -1.455075 0.952575 41 1 0 -5.211094 -0.316754 -3.119849 42 1 0 -3.525242 2.297411 2.292376 43 1 0 3.084629 -1.357290 3.205618 44 1 0 -2.664832 4.518208 -1.126295 45 1 0 5.105348 -0.931762 2.287792 46 1 0 3.098860 -0.115027 -1.423456 47 1 0 7.238913 -0.227684 1.301955 48 1 0 5.253782 0.591499 -2.429423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437280 0.000000 3 F 8.749939 4.678968 0.000000 4 O 4.617040 4.273532 6.296782 0.000000 5 N 5.082237 3.624916 6.201679 2.933677 0.000000 6 N 2.562475 5.333388 8.719364 3.128151 4.801160 7 N 5.938645 4.748934 6.550728 2.775180 1.351247 8 N 7.163076 4.986717 6.395938 4.786430 2.190049 9 N 9.353603 12.848893 15.794983 9.548434 11.073390 10 C 3.865686 2.899530 5.673729 1.405182 2.478683 11 C 2.834329 3.095548 6.367923 2.392393 3.840789 12 C 3.678681 2.966420 6.387164 2.407213 1.449454 13 C 5.018527 2.372564 4.138744 2.419781 2.918589 14 C 3.914534 4.095191 6.384354 2.817509 5.028015 15 C 1.750722 4.145908 7.837320 3.025213 4.304427 16 C 5.229351 1.352789 3.591526 3.737957 3.479951 17 C 6.259282 3.616596 3.612733 2.746464 3.664076 18 C 2.538467 6.256524 9.976974 4.400743 5.651975 19 C 6.534990 2.334335 2.344971 4.868160 4.520842 20 C 7.403648 4.111375 2.355404 4.135648 4.664774 21 C 5.965230 3.828406 6.106297 4.205251 1.342482 22 C 1.712682 6.006513 10.151277 5.143895 5.872012 23 C 7.496052 3.590946 1.340439 4.994199 5.001894 24 C 3.979873 7.634902 11.136472 5.195805 6.602775 25 C 7.080406 5.384765 6.622736 4.018835 2.089813 26 C 4.705028 8.721803 12.439272 6.561683 7.726328 27 C 4.975405 8.065364 11.080711 4.916712 6.685052 28 C 6.079799 9.997386 13.544345 7.483939 8.743465 29 C 6.293330 9.428174 12.302572 6.086261 7.834789 30 C 6.767832 10.320440 13.487709 7.284334 8.796776 31 C 8.192768 11.710763 14.747759 8.509170 10.032804 32 H 2.768923 2.337457 6.070991 3.304350 4.108798 33 H 3.281941 3.894372 7.443697 2.594455 2.073030 34 H 3.417245 2.309837 6.349837 3.355151 2.059583 35 H 4.381165 4.954096 6.941222 2.530434 5.193518 36 H 4.784073 3.906941 5.449338 3.102884 5.175858 37 H 3.818334 4.601064 7.067705 3.847413 5.940174 38 H 5.212773 4.606600 6.395265 0.977250 2.438292 39 H 6.468854 4.493978 4.498285 2.323329 3.857476 40 H 6.936274 2.570783 2.609314 5.841024 5.223917 41 H 8.359246 5.195278 2.598547 4.755389 5.459475 42 H 5.871489 3.456318 6.131618 4.880719 2.132127 43 H 2.447494 6.816436 11.110282 6.188835 6.697121 44 H 8.014299 6.386479 7.119756 4.612986 3.131046 45 H 4.436513 8.693147 12.674528 7.056895 7.969461 46 H 4.904953 7.449203 10.160058 3.991709 6.035536 47 H 6.779534 10.853112 14.536368 8.521729 9.646688 48 H 7.116722 9.907962 12.424431 6.242472 8.143268 6 7 8 9 10 6 N 0.000000 7 N 5.080871 0.000000 8 N 6.951988 2.254707 0.000000 9 N 7.611990 10.676731 12.660454 0.000000 10 C 3.230491 2.975420 4.499770 10.382407 0.000000 11 C 2.496044 4.453127 5.942891 10.050173 1.562221 12 C 3.576077 2.428146 3.608966 10.422932 1.547223 13 C 4.672464 3.426079 4.412449 11.827490 1.535093 14 C 3.026185 5.382610 7.027513 10.100907 2.553142 15 C 1.298411 4.886943 6.492973 8.871847 2.558049 16 C 5.521869 4.314764 4.692234 12.926473 2.578011 17 C 5.501458 3.710447 4.733544 12.223978 2.548252 18 C 1.377274 5.983620 7.747533 6.865743 4.441282 19 C 6.852736 5.238438 5.244952 14.224463 3.868080 20 C 6.836805 4.739316 5.279516 13.578407 3.844315 21 C 6.047537 2.198886 1.323798 12.256754 3.604883 22 C 2.314830 6.472396 7.941184 7.775517 4.816922 23 C 7.397398 5.390800 5.497456 14.498372 4.333291 24 C 2.453698 6.695397 8.589909 5.395711 5.549979 25 C 6.389776 1.323809 1.353345 11.708112 4.126838 26 C 3.743717 7.869912 9.652204 4.833086 6.837284 27 C 2.829704 6.504023 8.578870 4.834629 5.611627 28 C 4.878239 8.727346 10.575598 3.510891 7.936236 29 C 4.214944 7.513349 9.602008 3.512208 6.903721 30 C 5.072153 8.572573 10.557351 2.592130 7.970530 31 C 6.467045 9.703258 11.692395 1.163215 9.287986 32 H 3.329221 4.968466 6.100980 10.939478 2.143844 33 H 2.953868 2.732272 4.161702 9.445706 2.160033 34 H 4.058608 3.303135 3.920169 11.106451 2.194102 35 H 2.796808 5.288851 7.173237 9.317583 2.830948 36 H 4.063818 5.509394 6.984564 11.065754 2.767572 37 H 3.259741 6.386858 7.986844 10.144162 3.502147 38 H 3.784288 1.920950 4.054826 9.713885 1.934192 39 H 5.274999 3.556066 4.966241 11.523841 2.708454 40 H 7.583885 6.074438 5.800392 15.062693 4.730983 41 H 7.579304 5.315202 5.866301 13.989912 4.713849 42 H 6.400638 3.228129 2.152205 12.865195 4.014455 43 H 3.358708 7.332377 8.683296 7.747244 5.836510 44 H 7.092478 2.103195 2.149898 11.865524 4.960897 45 H 4.107474 8.278652 9.903444 5.634070 7.128753 46 H 2.448433 5.767125 7.925049 5.654350 4.831174 47 H 5.844942 9.673961 11.445058 3.492673 8.914863 48 H 4.844083 7.654180 9.803371 3.495211 7.231013 11 12 13 14 15 11 C 0.000000 12 C 2.546406 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073253 0.000000 15 C 1.505682 2.907367 3.874773 2.487378 0.000000 16 C 3.159625 3.104288 1.395763 3.823906 4.489787 17 C 3.571329 3.640446 1.397044 3.631527 4.920516 18 C 3.675442 4.447946 5.911966 4.279525 2.220753 19 C 4.439679 4.407255 2.451788 4.843043 5.827832 20 C 4.745802 4.806717 2.442544 4.686087 6.173133 21 C 4.908209 2.534499 3.629890 6.126953 5.435960 22 C 3.914557 4.584134 6.196350 4.756258 2.439078 23 C 5.073100 5.090642 2.798316 5.182669 6.530476 24 C 4.940821 5.567699 7.048556 5.332434 3.584192 25 C 5.644079 3.478101 4.237810 6.573179 6.146397 26 C 6.171470 6.703833 8.343150 6.608399 4.731172 27 C 5.220691 5.820118 7.063408 5.376963 4.121371 28 C 7.362928 7.831427 9.446992 7.683562 5.978546 29 C 6.583098 7.086843 8.333306 6.649112 5.506991 30 C 7.545432 8.004214 9.448393 7.706644 6.308485 31 C 8.919913 9.325983 10.747584 9.012814 7.719116 32 H 1.094335 2.818095 2.631790 2.150944 2.107862 33 H 2.796051 1.093026 3.466486 4.146346 2.575286 34 H 2.766660 1.089895 2.829639 4.236562 3.126327 35 H 2.166094 4.185088 3.545837 1.090911 2.745135 36 H 2.172297 4.240451 2.699921 1.093000 3.442557 37 H 2.164513 4.703018 4.013851 1.093143 2.718948 38 H 3.222070 2.408773 2.736467 3.782917 3.749743 39 H 3.760716 3.872409 2.130288 3.644007 4.947968 40 H 5.149926 5.092000 3.427694 5.618955 6.467339 41 H 5.629703 5.714106 3.427708 5.393027 7.031343 42 H 5.100566 2.874673 3.937496 6.406018 5.621938 43 H 4.948864 5.462847 7.198159 5.796417 3.499114 44 H 6.491056 4.461080 5.036193 7.287882 6.982679 45 H 6.358789 6.879199 8.610634 6.916146 4.862340 46 H 4.567013 5.222637 6.218368 4.615587 3.712669 47 H 8.302759 8.732962 10.430682 8.659030 6.875660 48 H 7.045935 7.519627 8.582940 6.977715 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644532 6.823784 0.000000 19 C 1.385258 2.783524 8.003724 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771554 4.309862 6.820029 4.534127 4.997569 22 C 6.660713 7.300264 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652918 1.387217 1.386336 24 C 7.919232 7.804677 1.470268 9.270593 9.173228 25 C 4.905301 4.347001 7.245165 5.578945 5.080794 26 C 9.131357 9.162628 2.511249 10.497057 10.527950 27 C 8.120300 7.586611 2.481812 9.422028 8.958013 28 C 10.327242 10.157319 3.780532 11.685488 11.535634 29 C 9.441313 8.755225 3.761825 10.726014 10.116290 30 C 10.472336 9.980829 4.273641 11.795660 11.354925 31 C 11.817812 11.198600 5.702537 13.126719 12.563002 32 H 2.737931 3.852543 4.308253 3.967817 4.819376 33 H 4.139408 4.492946 3.621654 5.471773 5.749706 34 H 2.893095 4.124677 4.785605 4.170445 5.119591 35 H 4.558659 3.845917 4.093759 5.577877 4.996520 36 H 3.360830 3.004090 5.346322 4.142330 3.846128 37 H 4.537185 4.632409 4.297355 5.498530 5.576800 38 H 4.024717 2.906759 4.932445 5.080701 4.227204 39 H 3.352034 1.084124 6.616882 3.867579 2.148956 40 H 2.153099 3.866886 8.654011 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702285 4.801594 7.094365 4.392827 5.368629 43 H 7.579189 8.339886 2.219944 8.920463 9.591683 44 H 5.792397 4.898238 7.949022 6.362544 5.538827 45 H 9.254310 9.553980 2.745192 10.622561 10.893552 46 H 7.358378 6.627583 2.668642 8.615032 7.987253 47 H 11.258204 11.187090 4.656342 12.625291 12.564217 48 H 9.781268 8.837836 4.629392 11.011229 10.165658 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073549 8.852809 0.000000 24 C 7.807961 2.539193 9.807575 0.000000 25 C 2.089958 7.664449 5.631899 7.932241 0.000000 26 C 8.857047 3.028821 11.109146 1.403415 9.055270 27 C 7.962157 3.776221 9.767648 1.402980 7.730250 28 C 9.890723 4.412160 12.213928 2.425587 9.874969 29 C 9.095071 4.958601 11.002259 2.426154 8.670667 30 C 10.003662 5.219997 12.171346 2.803582 9.704448 31 C 11.227580 6.625269 13.441997 4.232497 10.777920 32 H 4.949326 4.213000 4.839757 5.688346 6.038056 33 H 3.201249 3.825267 6.132861 4.645001 3.870572 34 H 2.647807 4.607901 5.110946 6.047194 4.137264 35 H 6.405307 4.866555 5.734308 4.896567 6.523022 36 H 6.152453 5.780681 4.321945 6.396371 6.579986 37 H 7.008550 4.632697 5.936071 5.357798 7.591884 38 H 3.678722 5.670403 5.129834 5.621444 3.142203 39 H 4.691809 7.284388 3.373664 7.428687 4.286350 40 H 5.045833 8.512330 2.162479 9.984702 6.327362 41 H 5.781870 9.438573 2.145062 9.846774 5.547315 42 H 1.081159 6.943679 5.168492 8.197889 3.149534 43 H 7.613173 1.080622 9.823963 2.948922 8.471224 44 H 3.135538 8.483213 6.223134 8.494768 1.081424 45 H 9.016642 2.732671 11.352780 2.165017 9.442269 46 H 7.353152 4.039887 8.862659 2.146716 7.013917 47 H 10.746607 5.072576 13.204200 3.408813 10.791497 48 H 9.416107 5.900275 11.155516 3.409578 8.763857 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140968 8.076902 7.520177 8.393515 33 H 5.727309 4.951672 6.827931 6.189515 7.032372 34 H 7.076056 6.504438 8.294636 7.811293 8.625065 35 H 6.233208 4.686464 7.173817 5.873144 7.024622 36 H 7.689881 6.364730 8.749185 7.605115 8.717535 37 H 6.515946 5.551664 7.614036 6.803250 7.744591 38 H 6.946678 5.273845 7.800518 6.349294 7.545170 39 H 8.816281 7.031289 9.703130 8.107482 9.392798 40 H 11.152200 10.244745 12.389573 11.576148 12.589706 41 H 11.226821 9.501248 12.161816 10.581831 11.873458 42 H 9.178191 8.513747 10.292355 9.702627 10.536425 43 H 2.922021 4.322260 4.257989 5.323008 5.301392 44 H 9.616564 8.142195 10.323942 8.960312 10.027030 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349463 3.256751 0.000000 34 H 9.985965 2.608697 1.779507 0.000000 35 H 8.266612 3.059483 4.256091 4.744454 0.000000 36 H 9.996941 2.498635 4.714381 4.530203 1.776284 37 H 9.054102 2.475975 4.852734 4.878190 1.774342 38 H 8.711986 4.034415 2.594931 3.459950 3.484895 39 H 10.541849 4.311101 4.529483 4.582909 3.539242 40 H 13.947511 4.494090 6.149527 4.651348 6.448849 41 H 13.018717 5.798428 6.603176 6.119732 5.557043 42 H 11.806594 4.913072 3.585195 2.548467 6.841003 43 H 6.636060 5.145941 4.666836 5.390126 5.922841 44 H 11.002958 6.969292 4.764968 5.189424 7.118213 45 H 4.581693 6.841630 5.921486 7.089550 6.700830 46 H 4.598290 5.573139 4.474213 6.004328 3.824989 47 H 2.675033 8.954896 7.711447 9.130691 8.194650 48 H 2.675931 8.049138 6.686428 8.339333 6.087679 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985386 4.818028 0.000000 39 H 3.156925 4.701296 2.419883 0.000000 40 H 4.946970 6.144652 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419392 7.185856 4.509526 5.359279 4.685740 43 H 6.815898 5.592969 6.665706 8.345523 9.351616 44 H 7.263755 8.337790 3.666703 4.672430 7.145989 45 H 8.002521 6.731856 7.467801 9.319665 11.188632 46 H 5.531383 4.935418 4.371959 6.015873 9.490348 47 H 9.736085 8.529788 8.827676 10.759601 13.291314 48 H 7.849334 7.213707 6.441225 8.084025 11.919370 41 42 43 44 45 41 H 0.000000 42 H 6.242446 0.000000 43 H 10.483953 7.607972 0.000000 44 H 5.816748 4.166480 9.292107 0.000000 45 H 11.664038 9.214915 2.259819 10.086320 0.000000 46 H 8.483736 7.969064 4.792885 7.401035 4.297256 47 H 13.212228 11.100634 4.707231 11.247403 2.453509 48 H 10.526882 10.113198 6.344816 8.934295 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740133 0.0625204 0.0595475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3896763549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 0.000004 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000003120 -0.000002069 2 9 0.000000405 -0.000001813 -0.000000402 3 9 -0.000000407 0.000001222 0.000000210 4 8 0.000000006 0.000001362 0.000000356 5 7 -0.000000308 -0.000000182 0.000002330 6 7 0.000000010 -0.000000926 -0.000001023 7 7 0.000000504 0.000000430 0.000002988 8 7 0.000000298 -0.000000886 0.000004816 9 7 -0.000000535 0.000001847 -0.000000469 10 6 -0.000000079 -0.000000055 0.000000408 11 6 0.000000119 -0.000000247 -0.000001355 12 6 0.000000215 -0.000001139 0.000000914 13 6 -0.000000227 0.000000396 0.000000052 14 6 -0.000000180 0.000000840 -0.000002375 15 6 0.000000161 -0.000000087 -0.000001343 16 6 0.000000304 -0.000000707 0.000000070 17 6 -0.000000325 0.000001741 0.000000481 18 6 0.000000287 -0.000000909 -0.000001335 19 6 -0.000000234 -0.000000319 -0.000000305 20 6 -0.000000537 0.000001893 0.000000535 21 6 -0.000000037 -0.000001576 0.000003373 22 6 0.000000539 -0.000001988 -0.000001545 23 6 0.000000189 0.000000974 0.000000362 24 6 0.000000098 -0.000000482 -0.000001247 25 6 -0.000000383 -0.000000474 0.000004530 26 6 0.000000332 -0.000001069 -0.000001574 27 6 -0.000000239 0.000000906 -0.000000808 28 6 -0.000000113 -0.000000619 -0.000001226 29 6 -0.000000279 0.000001495 -0.000000422 30 6 -0.000000101 0.000000809 -0.000000910 31 6 0.000000124 0.000001485 -0.000000822 32 1 0.000000286 -0.000001250 -0.000001604 33 1 0.000000137 -0.000001178 0.000001190 34 1 0.000000233 -0.000001963 0.000000886 35 1 -0.000000276 0.000001701 -0.000001950 36 1 -0.000000185 0.000001302 -0.000002288 37 1 -0.000000022 0.000000549 -0.000003389 38 1 -0.000000257 0.000001483 0.000001364 39 1 -0.000000447 0.000002447 0.000000721 40 1 0.000000307 -0.000001160 -0.000000209 41 1 -0.000000569 0.000002984 0.000000751 42 1 0.000000239 -0.000002325 0.000003174 43 1 0.000000686 -0.000003136 -0.000001876 44 1 -0.000000333 0.000001008 0.000005179 45 1 0.000000455 -0.000002207 -0.000001737 46 1 -0.000000236 0.000001492 -0.000000614 47 1 0.000000302 -0.000001131 -0.000001447 48 1 -0.000000477 0.000002582 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005179 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000117 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -4.96D-11 DEPred=-2.88D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.61308851D-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: 0.50458 0.49542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.080804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718968 2.571738 2 9 0 -3.568843 -1.114869 1.743982 3 9 0 -7.012119 -1.112370 -1.424076 4 8 0 -0.871095 0.270609 -1.266944 5 7 0 -2.118243 2.042417 0.710879 6 7 0 1.546817 -1.022800 0.238438 7 7 0 -1.809856 2.736457 -0.406740 8 7 0 -3.471552 3.764278 0.718451 9 7 0 8.643702 0.965876 -1.664659 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568577 0.262968 12 6 0 -1.428081 0.804228 1.013339 13 6 0 -3.036805 -0.461680 -0.473977 14 6 0 -0.805901 -2.525827 -0.929194 15 6 0 0.475537 -1.388873 0.874221 16 6 0 -3.968699 -0.894938 0.470489 17 6 0 -3.518008 -0.261958 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120567 0.183589 20 6 0 -4.850697 -0.475123 -2.109715 21 6 0 -3.110340 2.667030 1.364989 22 6 0 2.401548 -1.319452 2.369135 23 6 0 -5.723649 -0.901296 -1.120645 24 6 0 3.943669 -0.566211 0.497773 25 6 0 -2.651651 3.756996 -0.358235 26 6 0 5.123769 -0.594167 1.256825 27 6 0 4.009814 -0.135930 -0.835957 28 6 0 6.332511 -0.201112 0.706607 29 6 0 5.213779 0.258839 -1.397573 30 6 0 6.385035 0.229466 -0.627709 31 6 0 7.630007 0.635307 -1.199668 32 1 0 -1.532181 -2.011898 1.029110 33 1 0 -0.368555 1.026910 1.163418 34 1 0 -1.846967 0.412236 1.940026 35 1 0 -0.149326 -2.116089 -1.698030 36 1 0 -1.796411 -2.689597 -1.361304 37 1 0 -0.407167 -3.491256 -0.606829 38 1 0 -1.060915 1.227209 -1.329409 39 1 0 -2.812355 0.062964 -2.526413 40 1 0 -5.990990 -1.455107 0.952550 41 1 0 -5.211083 -0.316734 -3.119859 42 1 0 -3.525290 2.297375 2.292392 43 1 0 3.084629 -1.357245 3.205624 44 1 0 -2.664881 4.518217 -1.126249 45 1 0 5.105341 -0.931668 2.287819 46 1 0 3.098889 -0.115121 -1.423490 47 1 0 7.238913 -0.227627 1.301971 48 1 0 5.253818 0.591370 -2.429467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801189 7 N 5.938624 4.748932 6.550724 2.775182 1.351247 8 N 7.163056 4.986708 6.395915 4.786429 2.190048 9 N 9.353604 12.848913 15.794989 9.548451 11.073463 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678663 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256532 9.976977 4.400742 5.651995 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965211 3.828397 6.106278 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872009 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634914 11.136476 5.195811 6.602813 25 C 7.080385 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561679 7.726342 27 C 4.975406 8.065386 11.080718 4.916736 6.685131 28 C 6.079799 9.997395 13.544347 7.483940 8.743494 29 C 6.293331 9.428197 12.302580 6.086287 7.834875 30 C 6.767833 10.320457 13.487715 7.284348 8.796837 31 C 8.192769 11.710783 14.747765 8.509187 10.032872 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594455 2.073030 34 H 3.417230 2.309836 6.349835 3.355151 2.059582 35 H 4.381174 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175854 37 H 3.818353 4.601056 7.067699 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456308 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014278 6.386472 7.119739 4.612986 3.131045 45 H 4.436514 8.693146 12.674527 7.056882 7.969447 46 H 4.904955 7.449230 10.160068 3.991750 6.035642 47 H 6.779533 10.853118 14.536369 8.521725 9.646702 48 H 7.116723 9.907990 12.424441 6.242508 8.143378 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611989 10.676806 12.660555 0.000000 10 C 3.230503 2.975420 4.499766 10.382429 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422984 1.547222 13 C 4.672471 3.426077 4.412438 11.827505 1.535093 14 C 3.026175 5.382613 7.027507 10.100886 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692221 12.926489 2.578010 17 C 5.501463 3.710444 4.733529 12.223988 2.548253 18 C 1.377274 5.983637 7.747558 6.865744 4.441288 19 C 6.852741 5.238435 5.244935 14.224477 3.868080 20 C 6.836808 4.739312 5.279496 13.578414 3.844316 21 C 6.047567 2.198887 1.323798 12.256842 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397401 5.390796 5.497435 14.498381 4.333290 24 C 2.453697 6.695433 8.589956 5.395712 5.549991 25 C 6.389805 1.323809 1.353345 11.708206 4.126835 26 C 3.743718 7.869921 9.652224 4.833087 6.837287 27 C 2.829703 6.504106 8.578966 4.834629 5.611654 28 C 4.878240 8.727371 10.575638 3.510892 7.936243 29 C 4.214943 7.513441 9.602117 3.512208 6.903748 30 C 5.072153 8.572635 10.557431 2.592130 7.970548 31 C 6.467045 9.703328 11.692487 1.163215 9.288006 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953904 2.732270 4.161703 9.445767 2.160033 34 H 4.058633 3.303134 3.920167 11.106502 2.194103 35 H 2.796799 5.288855 7.173234 9.317561 2.830948 36 H 4.063811 5.509395 6.984553 11.065734 2.767571 37 H 3.259724 6.386860 7.986839 10.144124 3.502147 38 H 3.784303 1.920953 4.054827 9.713921 1.934193 39 H 5.275004 3.556063 4.966227 11.523849 2.708455 40 H 7.583889 6.074435 5.800375 15.062707 4.730981 41 H 7.579307 5.315198 5.866280 13.989916 4.713850 42 H 6.400669 3.228130 2.152204 12.865283 4.014452 43 H 3.358708 7.332364 8.683291 7.747247 5.836505 44 H 7.092506 2.103195 2.149898 11.865625 4.960894 45 H 4.107476 8.278631 9.903430 5.634070 7.128746 46 H 2.448431 5.767240 7.925172 5.654349 4.831213 47 H 5.844943 9.673971 11.445081 3.492674 8.914865 48 H 4.844081 7.654300 9.803511 3.495211 7.231049 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173134 21 C 4.908206 2.534499 3.629880 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182663 6.530477 24 C 4.940820 5.567729 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703844 8.343153 6.608402 4.731174 27 C 5.220689 5.820180 7.063426 5.376934 4.121370 28 C 7.362929 7.831448 9.446998 7.683559 5.978547 29 C 6.583095 7.086907 8.333326 6.649082 5.506990 30 C 7.545432 8.004259 9.448407 7.706627 6.308485 31 C 8.919913 9.326033 10.747599 9.012795 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358793 6.879188 8.610630 6.916162 4.862343 46 H 4.567010 5.222719 6.218394 4.615541 3.712668 47 H 8.302761 8.732973 10.430684 8.659034 6.875661 48 H 7.045932 7.519707 8.582965 6.977674 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820054 4.534111 4.997553 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173231 25 C 4.905292 4.346988 7.245186 5.578933 5.080779 26 C 9.131361 9.162628 2.511249 10.497061 10.527950 27 C 8.120318 7.586624 2.481812 9.422042 8.958022 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441332 8.755239 3.761825 10.726029 10.116299 30 C 10.472351 9.980838 4.273642 11.795672 11.354931 31 C 11.817828 11.198610 5.702537 13.126731 12.563009 32 H 2.737933 3.852549 4.308252 3.967820 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893093 4.124676 4.785624 4.170443 5.119589 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632409 4.297349 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702271 4.801581 7.094393 4.392809 5.368612 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898226 7.949041 6.362533 5.538812 45 H 9.254309 9.553976 2.745193 10.622561 10.893549 46 H 7.358401 6.627603 2.668642 8.615050 7.987266 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781292 8.837855 4.629392 11.011248 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808006 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631885 7.932284 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055286 27 C 7.962244 3.776222 9.767658 1.402980 7.730344 28 C 9.890760 4.412160 12.213931 2.425587 9.875003 29 C 9.095168 4.958602 11.002269 2.426154 8.670774 30 C 10.003735 5.219999 12.171353 2.803583 9.704524 31 C 11.227663 6.625271 13.442006 4.232498 10.778008 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645040 3.870572 34 H 2.647805 4.607902 5.110943 6.047224 4.137262 35 H 6.405304 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357781 7.591882 38 H 3.678724 5.670393 5.129835 5.621460 3.142204 39 H 4.691798 7.284384 3.373665 7.428690 4.286338 40 H 5.045817 8.512333 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846775 5.547299 42 H 1.081159 6.943684 5.168472 8.197935 3.149533 43 H 7.613170 1.080622 9.823964 2.948922 8.471214 44 H 3.135537 8.483207 6.223119 8.494810 1.081424 45 H 9.016631 2.732670 11.352778 2.165018 9.442251 46 H 7.353265 4.039889 8.862673 2.146716 7.014041 47 H 10.746629 5.072575 13.204201 3.408813 10.791514 48 H 9.416231 5.900276 11.155530 3.409577 8.763997 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727323 4.951748 6.827957 6.189593 7.032427 34 H 7.076070 6.504495 8.294660 7.811353 8.625110 35 H 6.233212 4.686432 7.173815 5.873112 7.024606 36 H 7.689884 6.364704 8.749182 7.605087 8.717520 37 H 6.515948 5.551616 7.614028 6.803200 7.744561 38 H 6.946678 5.273892 7.800526 6.349344 7.545200 39 H 8.816279 7.031301 9.703130 8.107495 9.392805 40 H 11.152204 10.244758 12.389579 11.576162 12.589718 41 H 11.226820 9.501254 12.161816 10.581838 11.873462 42 H 9.178216 8.513832 10.292396 9.702722 10.536498 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616578 8.142292 10.323977 8.960424 10.027109 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349522 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256100 4.744456 0.000000 36 H 9.996923 2.498634 4.714384 4.530199 1.776284 37 H 9.054068 2.475975 4.852740 4.878190 1.774342 38 H 8.712021 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149524 4.651344 6.448838 41 H 13.018721 5.798434 6.603174 6.119731 5.557037 42 H 11.806677 4.913065 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666828 5.390124 5.922848 44 H 11.003050 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841633 5.921473 7.089543 6.700848 46 H 4.598290 5.573134 4.474315 6.004402 3.824937 47 H 2.675034 8.954896 7.711461 9.130704 8.194655 48 H 2.675932 8.049133 6.686523 8.339407 6.087634 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509529 5.359268 4.685720 43 H 6.815904 5.592982 6.665693 8.345518 9.351619 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002537 6.731881 7.467784 9.319658 11.188632 46 H 5.531343 4.935348 4.372033 6.015892 9.490365 47 H 9.736088 8.529791 8.827675 10.759599 13.291318 48 H 7.849296 7.213640 6.441294 8.084044 11.919388 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816732 4.166479 9.292096 0.000000 45 H 11.664035 9.214908 2.259814 10.086300 0.000000 46 H 8.483746 7.969170 4.792888 7.401164 4.297256 47 H 13.212226 11.100660 4.707229 11.247419 2.453508 48 H 10.526891 10.113316 6.344819 8.934445 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889827165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3357 2948. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2315 1693. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000552 -0.000002597 -0.000001766 2 9 0.000000353 -0.000001876 -0.000000396 3 9 -0.000000243 0.000001221 0.000000257 4 8 -0.000000258 0.000001257 0.000000554 5 7 0.000000113 -0.000000851 0.000002575 6 7 0.000000032 -0.000000194 -0.000001218 7 7 -0.000000194 0.000000311 0.000003235 8 7 0.000000062 -0.000000810 0.000004466 9 7 -0.000000275 0.000001935 -0.000000553 10 6 -0.000000029 0.000000068 0.000000127 11 6 0.000000081 -0.000000288 -0.000001308 12 6 0.000000146 -0.000001088 0.000001149 13 6 -0.000000079 0.000000358 0.000000248 14 6 -0.000000105 0.000000893 -0.000002287 15 6 0.000000201 -0.000000906 -0.000001458 16 6 0.000000134 -0.000000598 -0.000000117 17 6 -0.000000309 0.000001663 0.000000486 18 6 0.000000247 -0.000001029 -0.000001345 19 6 0.000000082 -0.000000347 -0.000000056 20 6 -0.000000366 0.000001980 0.000000486 21 6 0.000000225 -0.000001497 0.000003337 22 6 0.000000458 -0.000002361 -0.000001703 23 6 -0.000000187 0.000000944 0.000000266 24 6 0.000000102 -0.000000422 -0.000001221 25 6 -0.000000233 0.000000355 0.000004367 26 6 0.000000294 -0.000001155 -0.000001461 27 6 -0.000000122 0.000000958 -0.000000808 28 6 0.000000162 -0.000000530 -0.000001415 29 6 -0.000000167 0.000001554 -0.000000560 30 6 -0.000000054 0.000000805 -0.000000868 31 6 -0.000000471 0.000001318 -0.000000586 32 1 0.000000248 -0.000001097 -0.000001672 33 1 0.000000187 -0.000001202 0.000001193 34 1 0.000000356 -0.000002033 0.000000858 35 1 -0.000000245 0.000001690 -0.000002033 36 1 -0.000000177 0.000001299 -0.000002299 37 1 -0.000000008 0.000000575 -0.000003365 38 1 -0.000000274 0.000001259 0.000001524 39 1 -0.000000471 0.000002447 0.000000666 40 1 0.000000217 -0.000001145 -0.000000273 41 1 -0.000000566 0.000002981 0.000000734 42 1 0.000000370 -0.000002442 0.000003070 43 1 0.000000631 -0.000003172 -0.000001850 44 1 -0.000000330 0.000001031 0.000005153 45 1 0.000000446 -0.000002206 -0.000001792 46 1 -0.000000273 0.000001510 -0.000000595 47 1 0.000000217 -0.000001149 -0.000001486 48 1 -0.000000481 0.000002582 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000030 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= 2.59D-11 DEPred=-3.08D-11 R=-8.41D-01 Trust test=-8.41D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.85550067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55994 0.44006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 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1.98156 -0.00000 0.00000 -0.00000 0.00000 1.98156 A37 2.10876 -0.00000 -0.00000 0.00000 -0.00000 2.10876 A38 2.19251 0.00000 -0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 -0.00000 -0.00000 0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A47 2.20665 -0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 -0.00000 0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 -0.00000 0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 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2.11010 A73 2.07310 -0.00000 -0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 -0.00000 0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 -0.00000 0.00000 2.09229 A78 2.09125 0.00000 -0.00000 0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A80 2.09198 0.00000 -0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A82 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A84 3.14108 -0.00000 -0.00000 0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 -0.00000 0.00000 -0.00000 0.00663 D2 3.12084 -0.00000 -0.00000 0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D4 3.13371 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 -0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 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0.00000 0.00554 D25 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D26 0.00726 0.00000 -0.00000 0.00000 -0.00000 0.00726 D27 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 -0.00000 0.00000 -0.00812 D29 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91718 0.00000 0.00000 -0.00000 0.00000 -0.91718 D31 1.25162 0.00000 0.00000 -0.00000 0.00000 1.25163 D32 -2.98316 0.00000 0.00000 -0.00000 0.00000 -2.98316 D33 -2.98740 0.00000 0.00000 -0.00000 0.00000 -2.98740 D34 -0.81859 0.00000 0.00000 -0.00000 0.00000 -0.81859 D35 1.22980 0.00000 0.00000 -0.00000 0.00000 1.22980 D36 1.17901 0.00000 0.00000 -0.00000 0.00000 1.17901 D37 -2.93536 -0.00000 0.00000 -0.00000 0.00000 -2.93536 D38 -0.88697 0.00000 0.00000 -0.00000 0.00000 -0.88697 D39 1.15990 -0.00000 -0.00000 0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 -0.00000 0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 -0.00000 0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.987462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718979 2.571738 2 9 0 -3.568841 -1.114861 1.743987 3 9 0 -7.012122 -1.112368 -1.424066 4 8 0 -0.871095 0.270599 -1.266950 5 7 0 -2.118235 2.042417 0.710869 6 7 0 1.546815 -1.022802 0.238439 7 7 0 -1.809849 2.736452 -0.406754 8 7 0 -3.471538 3.764284 0.718438 9 7 0 8.643694 0.965900 -1.664650 10 6 0 -1.558201 -0.216475 -0.142146 11 6 0 -0.888706 -1.568581 0.262969 12 6 0 -1.428076 0.804228 1.013333 13 6 0 -3.036806 -0.461682 -0.473976 14 6 0 -0.805905 -2.525835 -0.929189 15 6 0 0.475535 -1.388878 0.874222 16 6 0 -3.968699 -0.894935 0.470493 17 6 0 -3.518010 -0.261965 -1.770235 18 6 0 2.648904 -0.973442 1.062966 19 6 0 -5.305008 -1.120561 0.183597 20 6 0 -4.850700 -0.475128 -2.109711 21 6 0 -3.110327 2.667037 1.364980 22 6 0 2.401548 -1.319462 2.369134 23 6 0 -5.723652 -0.901295 -1.120638 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651640 3.756994 -0.358251 26 6 0 5.123770 -0.594190 1.256819 27 6 0 4.009806 -0.135903 -0.835946 28 6 0 6.332511 -0.201129 0.706603 29 6 0 5.213770 0.258873 -1.397561 30 6 0 6.385030 0.229478 -0.627704 31 6 0 7.630000 0.635325 -1.199661 32 1 0 -1.532183 -2.011899 1.029113 33 1 0 -0.368549 1.026908 1.163408 34 1 0 -1.846962 0.412241 1.940021 35 1 0 -0.149328 -2.116100 -1.698027 36 1 0 -1.796415 -2.689604 -1.361299 37 1 0 -0.407173 -3.491264 -0.606821 38 1 0 -1.060913 1.227199 -1.329418 39 1 0 -2.812358 0.062952 -2.526415 40 1 0 -5.990990 -1.455097 0.952560 41 1 0 -5.211087 -0.316743 -3.119855 42 1 0 -3.525277 2.297388 2.292385 43 1 0 3.084629 -1.357255 3.205624 44 1 0 -2.664870 4.518212 -1.126268 45 1 0 5.105346 -0.931715 2.287806 46 1 0 3.098878 -0.115077 -1.423475 47 1 0 7.238917 -0.227661 1.301962 48 1 0 5.253805 0.591425 -2.429448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617031 4.273531 6.296785 0.000000 5 N 5.082225 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333393 8.719366 3.128157 4.801182 7 N 5.938632 4.748932 6.550724 2.775181 1.351247 8 N 7.163064 4.986709 6.395920 4.786429 2.190048 9 N 9.353603 12.848906 15.794988 9.548446 11.073441 10 C 3.865680 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678670 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914541 4.095185 6.384350 2.817512 5.028015 15 C 1.750721 4.145909 7.837321 3.025210 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259280 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256529 9.976977 4.400743 5.651991 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965218 3.828398 6.106282 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143889 5.872011 23 C 7.496052 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634909 11.136475 5.195809 6.602803 25 C 7.080393 5.384759 6.622722 4.018834 2.089812 26 C 4.705028 8.721808 12.439274 6.561683 7.726345 27 C 4.975406 8.065377 11.080716 4.916727 6.685103 28 C 6.079799 9.997393 13.544348 7.483942 8.743491 29 C 6.293330 9.428188 12.302578 6.086278 7.834846 30 C 6.767832 10.320451 13.487714 7.284345 8.796820 31 C 8.192769 11.710776 14.747764 8.509182 10.032853 32 H 2.768924 2.337455 6.070994 3.304351 4.108797 33 H 3.281927 3.894370 7.443695 2.594455 2.073030 34 H 3.417236 2.309835 6.349835 3.355151 2.059583 35 H 4.381171 4.954090 6.941216 2.530436 5.193519 36 H 4.784078 3.906931 5.449332 3.102889 5.175855 37 H 3.818347 4.601058 7.067701 3.847415 5.940174 38 H 5.212763 4.606600 6.395265 0.977250 2.438295 39 H 6.468851 4.493978 4.498285 2.323332 3.857473 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871480 3.456310 6.131601 4.880719 2.132128 43 H 2.447495 6.816437 11.110283 6.188827 6.697117 44 H 8.014286 6.386473 7.119741 4.612986 3.131045 45 H 4.436513 8.693147 12.674528 7.056890 7.969462 46 H 4.904954 7.449219 10.160065 3.991733 6.035600 47 H 6.779533 10.853117 14.536370 8.521729 9.646706 48 H 7.116722 9.907979 12.424438 6.242494 8.143337 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952011 2.254707 0.000000 9 N 7.611989 10.676784 12.660525 0.000000 10 C 3.230500 2.975420 4.499767 10.382422 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576097 2.428145 3.608965 10.422969 1.547222 13 C 4.672469 3.426077 4.412440 11.827501 1.535093 14 C 3.026178 5.382612 7.027508 10.100893 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314761 4.692223 12.926484 2.578010 17 C 5.501462 3.710444 4.733532 12.223986 2.548253 18 C 1.377274 5.983634 7.747552 6.865744 4.441287 19 C 6.852739 5.238435 5.244938 14.224473 3.868080 20 C 6.836808 4.739313 5.279501 13.578414 3.844316 21 C 6.047560 2.198887 1.323798 12.256816 3.604881 22 C 2.314830 6.472392 7.941184 7.775518 4.816920 23 C 7.397401 5.390797 5.497440 14.498379 4.333290 24 C 2.453697 6.695424 8.589944 5.395711 5.549988 25 C 6.389798 1.323809 1.353345 11.708179 4.126835 26 C 3.743717 7.869926 9.652226 4.833087 6.837288 27 C 2.829704 6.504077 8.578932 4.834629 5.611645 28 C 4.878239 8.727370 10.575633 3.510892 7.936243 29 C 4.214943 7.513409 9.602080 3.512208 6.903739 30 C 5.072153 8.572618 10.557409 2.592130 7.970543 31 C 6.467045 9.703308 11.692461 1.163215 9.288000 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953895 2.732270 4.161703 9.445748 2.160033 34 H 4.058626 3.303134 3.920167 11.106487 2.194102 35 H 2.796802 5.288854 7.173235 9.317568 2.830948 36 H 4.063813 5.509394 6.984555 11.065740 2.767571 37 H 3.259729 6.386860 7.986840 10.144137 3.502147 38 H 3.784300 1.920953 4.054827 9.713911 1.934193 39 H 5.275004 3.556064 4.966231 11.523848 2.708455 40 H 7.583888 6.074435 5.800378 15.062702 4.730982 41 H 7.579307 5.315198 5.866285 13.989916 4.713850 42 H 6.400661 3.228130 2.152204 12.865257 4.014453 43 H 3.358708 7.332369 8.683294 7.747246 5.836507 44 H 7.092500 2.103195 2.149898 11.865597 4.960894 45 H 4.107475 8.278649 9.903447 5.634070 7.128751 46 H 2.448433 5.767195 7.925124 5.654349 4.831197 47 H 5.844943 9.673977 11.445085 3.492674 8.914867 48 H 4.844082 7.654256 9.803460 3.495210 7.231036 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823900 4.489788 17 C 3.571331 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447959 5.911970 4.279523 2.220753 19 C 4.439678 4.407253 2.451788 4.843038 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908207 2.534499 3.629882 6.126948 5.435964 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073100 5.090640 2.798316 5.182665 6.530477 24 C 4.940821 5.567721 7.048562 5.332428 3.584192 25 C 5.644077 3.478100 4.237803 6.573177 6.146399 26 C 6.171470 6.703846 8.343154 6.608399 4.731173 27 C 5.220690 5.820158 7.063420 5.376946 4.121371 28 C 7.362929 7.831446 9.446998 7.683558 5.978546 29 C 6.583097 7.086885 8.333319 6.649094 5.506991 30 C 7.545432 8.004246 9.448403 7.706633 6.308485 31 C 8.919913 9.326018 10.747595 9.012801 7.719117 32 H 1.094335 2.818095 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126331 35 H 2.166094 4.185090 3.545833 1.090911 2.745136 36 H 2.172297 4.240449 2.699917 1.093000 3.442558 37 H 2.164513 4.703019 4.013849 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782919 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618947 6.467339 41 H 5.629705 5.714104 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937489 6.406013 5.621943 43 H 4.948865 5.462843 7.198158 5.796423 3.499115 44 H 6.491055 4.461079 5.036186 7.287880 6.982680 45 H 6.358791 6.879199 8.610634 6.916153 4.862342 46 H 4.567012 5.222687 6.218384 4.615561 3.712669 47 H 8.302760 8.732975 10.430685 8.659030 6.875661 48 H 7.045933 7.519678 8.582956 6.977691 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823786 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771545 4.309852 6.820048 4.534114 4.997557 22 C 6.660713 7.300263 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804681 1.470268 9.270598 9.173231 25 C 4.905293 4.346991 7.245182 5.578934 5.080781 26 C 9.131361 9.162630 2.511249 10.497061 10.527951 27 C 8.120311 7.586620 2.481812 9.422037 8.958020 28 C 10.327248 10.157322 3.780532 11.685493 11.535637 29 C 9.441325 8.755235 3.761825 10.726024 10.116297 30 C 10.472346 9.980836 4.273641 11.795668 11.354930 31 C 11.817823 11.198608 5.702537 13.126728 12.563008 32 H 2.737932 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621672 5.471771 5.749704 34 H 2.893093 4.124676 4.785619 4.170443 5.119590 35 H 4.558653 3.845913 4.093758 5.577870 4.996516 36 H 3.360821 3.004089 5.346320 4.142321 3.846125 37 H 4.537180 4.632409 4.297351 5.498525 5.576799 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702274 4.801585 7.094386 4.392813 5.368616 43 H 7.579190 8.339884 2.219944 8.920464 9.591683 44 H 5.792389 4.898228 7.949038 6.362534 5.538814 45 H 9.254311 9.553979 2.745192 10.622562 10.893552 46 H 7.358392 6.627596 2.668642 8.615043 7.987262 47 H 11.258207 11.187092 4.656342 12.625294 12.564218 48 H 9.781283 8.837849 4.629392 11.011241 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073535 8.852810 0.000000 24 C 7.807994 2.539193 9.807578 0.000000 25 C 2.089958 7.664447 5.631887 7.932273 0.000000 26 C 8.857069 3.028821 11.109148 1.403415 9.055289 27 C 7.962214 3.776221 9.767655 1.402980 7.730311 28 C 9.890755 4.412160 12.213931 2.425587 9.875000 29 C 9.095135 4.958601 11.002266 2.426154 8.670738 30 C 10.003714 5.219998 12.171352 2.803583 9.704504 31 C 11.227639 6.625270 13.442004 4.232497 10.777983 32 H 4.949322 4.213000 4.839760 5.688345 6.038053 33 H 3.201250 3.825266 6.132859 4.645030 3.870572 34 H 2.647805 4.607902 5.110943 6.047216 4.137262 35 H 6.405305 4.866559 5.734301 4.896561 6.523021 36 H 6.152444 5.780685 4.321939 6.396366 6.579981 37 H 7.008546 4.632704 5.936067 5.357786 7.591882 38 H 3.678724 5.670398 5.129835 5.621457 3.142204 39 H 4.691801 7.284386 3.373665 7.428690 4.286341 40 H 5.045820 8.512331 2.162479 9.984706 6.327351 41 H 5.781857 9.438573 2.145062 9.846776 5.547302 42 H 1.081159 6.943684 5.168477 8.197923 3.149533 43 H 7.613172 1.080622 9.823963 2.948922 8.471218 44 H 3.135537 8.483210 6.223121 8.494800 1.081424 45 H 9.016646 2.732670 11.352780 2.165017 9.442269 46 H 7.353221 4.039888 8.862668 2.146716 7.013993 47 H 10.746632 5.072575 13.204202 3.408813 10.791520 48 H 9.416186 5.900275 11.155525 3.409577 8.763946 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140965 8.076901 7.520175 8.393514 33 H 5.727325 4.951721 6.827954 6.189566 7.032411 34 H 7.076070 6.504474 8.294656 7.811332 8.625097 35 H 6.233209 4.686445 7.173814 5.873125 7.024611 36 H 7.689881 6.364714 8.749181 7.605098 8.717525 37 H 6.515944 5.551635 7.614028 6.803219 7.744571 38 H 6.946682 5.273875 7.800528 6.349327 7.545192 39 H 8.816282 7.031298 9.703132 8.107492 9.392804 40 H 11.152203 10.244753 12.389577 11.576157 12.589714 41 H 11.226822 9.501253 12.161818 10.581837 11.873462 42 H 9.178215 8.513803 10.292389 9.702689 10.536477 43 H 2.922020 4.322261 4.257989 5.323008 5.301392 44 H 9.616583 8.142258 10.323975 8.960387 10.027088 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349504 3.256751 0.000000 34 H 9.985999 2.608695 1.779508 0.000000 35 H 8.266599 3.059483 4.256098 4.744456 0.000000 36 H 9.996929 2.498634 4.714383 4.530200 1.776284 37 H 9.054079 2.475974 4.852739 4.878191 1.774342 38 H 8.712011 4.034417 2.594932 3.459951 3.484897 39 H 10.541856 4.311105 4.529482 4.582908 3.539240 40 H 13.947520 4.494090 6.149524 4.651344 6.448841 41 H 13.018721 5.798432 6.603175 6.119731 5.557040 42 H 11.806653 4.913067 3.585197 2.548467 6.841001 43 H 6.636061 5.145942 4.666831 5.390126 5.922847 44 H 11.003025 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841630 5.921486 7.089552 6.700838 46 H 4.598289 5.573136 4.474275 6.004373 3.824960 47 H 2.675034 8.954895 7.711464 9.130705 8.194650 48 H 2.675931 8.049135 6.686488 8.339379 6.087653 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946960 6.144645 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419382 7.185851 4.509529 5.359272 4.685725 43 H 6.815903 5.592979 6.665698 8.345520 9.351617 44 H 7.263750 8.337789 3.666704 4.672420 7.145979 45 H 8.002528 6.731866 7.467796 9.319663 11.188632 46 H 5.531360 4.935378 4.372003 6.015886 9.490358 47 H 9.736084 8.529785 8.827681 10.759602 13.291317 48 H 7.849312 7.213667 6.441268 8.084038 11.919381 41 42 43 44 45 41 H 0.000000 42 H 6.242434 0.000000 43 H 10.483952 7.607975 0.000000 44 H 5.816735 4.166479 9.292101 0.000000 45 H 11.664038 9.214921 2.259817 10.086320 0.000000 46 H 8.483743 7.969129 4.792886 7.401114 4.297256 47 H 13.212229 11.100661 4.707230 11.247426 2.453508 48 H 10.526889 10.113273 6.344817 8.934391 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740140 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891852280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000527 -0.000002588 -0.000001744 2 9 0.000000366 -0.000001895 -0.000000325 3 9 -0.000000225 0.000001222 0.000000258 4 8 -0.000000231 0.000001213 0.000000523 5 7 0.000000030 -0.000000717 0.000002541 6 7 0.000000027 -0.000000227 -0.000001219 7 7 -0.000000144 0.000000340 0.000003215 8 7 -0.000000036 -0.000000906 0.000004647 9 7 -0.000000373 0.000001875 -0.000000517 10 6 -0.000000052 0.000000079 0.000000203 11 6 0.000000115 -0.000000340 -0.000001357 12 6 0.000000168 -0.000001102 0.000001186 13 6 -0.000000057 0.000000381 0.000000179 14 6 -0.000000098 0.000000904 -0.000002305 15 6 0.000000225 -0.000000879 -0.000001458 16 6 0.000000129 -0.000000588 -0.000000136 17 6 -0.000000338 0.000001667 0.000000462 18 6 0.000000299 -0.000001009 -0.000001398 19 6 -0.000000003 -0.000000362 -0.000000117 20 6 -0.000000344 0.000001980 0.000000523 21 6 0.000000189 -0.000001513 0.000003369 22 6 0.000000429 -0.000002359 -0.000001683 23 6 -0.000000159 0.000000942 0.000000292 24 6 0.000000103 -0.000000414 -0.000001213 25 6 -0.000000074 0.000000243 0.000004266 26 6 0.000000201 -0.000001146 -0.000001453 27 6 -0.000000166 0.000000914 -0.000000756 28 6 0.000000128 -0.000000576 -0.000001211 29 6 -0.000000333 0.000001529 -0.000000662 30 6 -0.000000148 0.000000778 -0.000000843 31 6 -0.000000079 0.000001463 -0.000000759 32 1 0.000000238 -0.000001097 -0.000001658 33 1 0.000000183 -0.000001211 0.000001189 34 1 0.000000360 -0.000002031 0.000000838 35 1 -0.000000257 0.000001683 -0.000002018 36 1 -0.000000174 0.000001303 -0.000002290 37 1 -0.000000013 0.000000588 -0.000003364 38 1 -0.000000290 0.000001310 0.000001532 39 1 -0.000000480 0.000002452 0.000000675 40 1 0.000000235 -0.000001150 -0.000000266 41 1 -0.000000568 0.000002985 0.000000733 42 1 0.000000378 -0.000002421 0.000003027 43 1 0.000000639 -0.000003169 -0.000001843 44 1 -0.000000344 0.000001083 0.000005117 45 1 0.000000457 -0.000002178 -0.000001800 46 1 -0.000000254 0.000001498 -0.000000605 47 1 0.000000267 -0.000001129 -0.000001474 48 1 -0.000000453 0.000002574 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005117 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000022 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= -1.36D-12 DEPred=-7.99D-12 R= 1.71D-01 Trust test= 1.71D-01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.52754605D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 -0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 -0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.348296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718944 2.571741 2 9 0 -3.568844 -1.114879 1.743976 3 9 0 -7.012112 -1.112380 -1.424091 4 8 0 -0.871094 0.270626 -1.266935 5 7 0 -2.118259 2.042418 0.710893 6 7 0 1.546822 -1.022796 0.238436 7 7 0 -1.809872 2.736466 -0.406722 8 7 0 -3.471583 3.764267 0.718467 9 7 0 8.643717 0.965832 -1.664673 10 6 0 -1.558202 -0.216462 -0.142139 11 6 0 -0.888700 -1.568568 0.262967 12 6 0 -1.428090 0.804232 1.013349 13 6 0 -3.036804 -0.461676 -0.473978 14 6 0 -0.805894 -2.525813 -0.929199 15 6 0 0.475540 -1.388861 0.874221 16 6 0 -3.968698 -0.894944 0.470483 17 6 0 -3.518004 -0.261949 -1.770237 18 6 0 2.648910 -0.973427 1.062965 19 6 0 -5.305004 -1.120578 0.183579 20 6 0 -4.850692 -0.475118 -2.109720 21 6 0 -3.110365 2.667019 1.365001 22 6 0 2.401549 -1.319430 2.369137 23 6 0 -5.723644 -0.901301 -1.120655 24 6 0 3.943675 -0.566211 0.497771 25 6 0 -2.651677 3.756997 -0.358216 26 6 0 5.123771 -0.594149 1.256829 27 6 0 4.009826 -0.135958 -0.835968 28 6 0 6.332516 -0.201105 0.706608 29 6 0 5.213793 0.258799 -1.397587 30 6 0 6.385046 0.229444 -0.627717 31 6 0 7.630020 0.635273 -1.199679 32 1 0 -1.532175 -2.011894 1.029107 33 1 0 -0.368566 1.026920 1.163431 34 1 0 -1.846976 0.412233 1.940032 35 1 0 -0.149321 -2.116069 -1.698034 36 1 0 -1.796404 -2.689585 -1.361309 37 1 0 -0.407156 -3.491241 -0.606838 38 1 0 -1.060919 1.227226 -1.329397 39 1 0 -2.812352 0.062980 -2.526411 40 1 0 -5.990987 -1.455125 0.952536 41 1 0 -5.211076 -0.316725 -3.119864 42 1 0 -3.525317 2.297356 2.292400 43 1 0 3.084629 -1.357218 3.205628 44 1 0 -2.664910 4.518222 -1.126226 45 1 0 5.105339 -0.931626 2.287830 46 1 0 3.098904 -0.115163 -1.423506 47 1 0 7.238915 -0.227606 1.301977 48 1 0 5.253837 0.591308 -2.429488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617018 4.273531 6.296786 0.000000 5 N 5.082206 3.624911 6.201669 2.933679 0.000000 6 N 2.562474 5.333401 8.719368 3.128163 4.801205 7 N 5.938612 4.748931 6.550721 2.775182 1.351247 8 N 7.163044 4.986702 6.395903 4.786428 2.190048 9 N 9.353605 12.848925 15.794994 9.548462 11.073503 10 C 3.865670 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678652 2.966417 6.387160 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419783 2.918583 14 C 3.914551 4.095178 6.384344 2.817515 5.028015 15 C 1.750722 4.145911 7.837322 3.025206 4.304433 16 C 5.229347 1.352789 3.591526 3.737958 3.479944 17 C 6.259276 3.616596 3.612733 2.746468 3.664068 18 C 2.538467 6.256536 9.976979 4.400742 5.652007 19 C 6.534989 2.334336 2.344971 4.868162 4.520834 20 C 7.403645 4.111375 2.355404 4.135652 4.664765 21 C 5.965200 3.828391 6.106269 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143879 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001885 24 C 3.979873 7.634920 11.136478 5.195814 6.602834 25 C 7.080372 5.384754 6.622711 4.018834 2.089811 26 C 4.705028 8.721813 12.439275 6.561679 7.726353 27 C 4.975406 8.065397 11.080722 4.916749 6.685173 28 C 6.079799 9.997402 13.544349 7.483942 8.743513 29 C 6.293331 9.428209 12.302585 6.086301 7.834920 30 C 6.767833 10.320468 13.487718 7.284357 8.796872 31 C 8.192770 11.710794 14.747769 8.509197 10.032911 32 H 2.768925 2.337454 6.070998 3.304351 4.108795 33 H 3.281906 3.894370 7.443694 2.594454 2.073030 34 H 3.417220 2.309835 6.349834 3.355151 2.059582 35 H 4.381180 4.954084 6.941206 2.530438 5.193521 36 H 4.784086 3.906921 5.449324 3.102894 5.175853 37 H 3.818364 4.601053 7.067696 3.847417 5.940174 38 H 5.212747 4.606600 6.395265 0.977250 2.438297 39 H 6.468845 4.493978 4.498285 2.323333 3.857470 40 H 6.936274 2.570782 2.609316 5.841025 5.223908 41 H 8.359243 5.195278 2.598546 4.755394 5.459466 42 H 5.871463 3.456301 6.131586 4.880718 2.132128 43 H 2.447494 6.816440 11.110284 6.188816 6.697109 44 H 8.014266 6.386469 7.119730 4.612986 3.131044 45 H 4.436514 8.693147 12.674527 7.056877 7.969444 46 H 4.904955 7.449244 10.160073 3.991770 6.035694 47 H 6.779533 10.853122 14.536370 8.521724 9.646714 48 H 7.116723 9.908005 12.424447 6.242527 8.143434 6 7 8 9 10 6 N 0.000000 7 N 5.080913 0.000000 8 N 6.952035 2.254708 0.000000 9 N 7.611989 10.676849 12.660612 0.000000 10 C 3.230509 2.975420 4.499763 10.382441 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576119 2.428145 3.608965 10.423013 1.547222 13 C 4.672475 3.426076 4.412431 11.827515 1.535093 14 C 3.026170 5.382614 7.027503 10.100874 2.553142 15 C 1.298411 4.886947 6.492979 8.871847 2.558050 16 C 5.521879 4.314760 4.692213 12.926499 2.578009 17 C 5.501465 3.710442 4.733520 12.223995 2.548253 18 C 1.377274 5.983647 7.747572 6.865744 4.441291 19 C 6.852743 5.238434 5.244925 14.224484 3.868080 20 C 6.836810 4.739310 5.279485 13.578419 3.844316 21 C 6.047584 2.198887 1.323797 12.256892 3.604877 22 C 2.314830 6.472384 7.941182 7.775520 4.816916 23 C 7.397403 5.390794 5.497424 14.498386 4.333290 24 C 2.453697 6.695453 8.589983 5.395712 5.549997 25 C 6.389821 1.323809 1.353345 11.708260 4.126833 26 C 3.743718 7.869931 9.652240 4.833087 6.837290 27 C 2.829702 6.504150 8.579016 4.834629 5.611668 28 C 4.878240 8.727389 10.575664 3.510892 7.936249 29 C 4.214942 7.513490 9.602174 3.512208 6.903763 30 C 5.072153 8.572671 10.557477 2.592130 7.970559 31 C 6.467045 9.703369 11.692540 1.163215 9.288018 32 H 3.329219 4.968465 6.100970 10.939473 2.143845 33 H 2.953923 2.732269 4.161704 9.445800 2.160034 34 H 4.058646 3.303133 3.920166 11.106530 2.194103 35 H 2.796795 5.288857 7.173231 9.317550 2.830947 36 H 4.063807 5.509396 6.984547 11.065723 2.767571 37 H 3.259714 6.386861 7.986836 10.144103 3.502147 38 H 3.784312 1.920955 4.054827 9.713943 1.934194 39 H 5.275006 3.556062 4.966220 11.523855 2.708455 40 H 7.583891 6.074433 5.800365 15.062714 4.730981 41 H 7.579308 5.315195 5.866269 13.989918 4.713850 42 H 6.400686 3.228131 2.152204 12.865332 4.014449 43 H 3.358708 7.332357 8.683289 7.747248 5.836502 44 H 7.092522 2.103195 2.149897 11.865683 4.960893 45 H 4.107477 8.278626 9.903429 5.634071 7.128744 46 H 2.448430 5.767298 7.925234 5.654349 4.831232 47 H 5.844944 9.673982 11.445100 3.492675 8.914868 48 H 4.844080 7.654363 9.803583 3.495211 7.231067 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907374 3.874774 2.487379 0.000000 16 C 3.159623 3.104285 1.395763 3.823894 4.489789 17 C 3.571332 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447973 5.911974 4.279520 2.220753 19 C 4.439678 4.407252 2.451788 4.843031 5.827834 20 C 4.745804 4.806714 2.442544 4.686082 6.173134 21 C 4.908204 2.534498 3.629874 6.126943 5.435967 22 C 3.914558 4.584129 6.196349 4.756267 2.439079 23 C 5.073099 5.090638 2.798316 5.182659 6.530477 24 C 4.940820 5.567746 7.048569 5.332419 3.584192 25 C 5.644076 3.478099 4.237797 6.573175 6.146401 26 C 6.171472 6.703853 8.343155 6.608402 4.731174 27 C 5.220688 5.820212 7.063436 5.376919 4.121370 28 C 7.362930 7.831462 9.447002 7.683556 5.978547 29 C 6.583095 7.086940 8.333337 6.649067 5.506990 30 C 7.545432 8.004285 9.448415 7.706617 6.308485 31 C 8.919913 9.326061 10.747608 9.012784 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107862 33 H 2.796056 1.093026 3.466485 4.146355 2.575297 34 H 2.766662 1.089895 2.829639 4.236562 3.126336 35 H 2.166094 4.185093 3.545827 1.090911 2.745137 36 H 2.172297 4.240449 2.699912 1.093000 3.442558 37 H 2.164513 4.703020 4.013847 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782921 3.749740 39 H 3.760720 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091995 3.427693 5.618940 6.467341 41 H 5.629706 5.714103 3.427708 5.393024 7.031344 42 H 5.100561 2.874675 3.937480 6.406007 5.621947 43 H 4.948865 5.462837 7.198155 5.796428 3.499115 44 H 6.491054 4.461079 5.036180 7.287879 6.982682 45 H 6.358795 6.879186 8.610629 6.916168 4.862344 46 H 4.567008 5.222760 6.218407 4.615520 3.712667 47 H 8.302761 8.732982 10.430686 8.659033 6.875662 48 H 7.045930 7.519748 8.582979 6.977653 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644541 6.823787 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771535 4.309842 6.820067 4.534103 4.997545 22 C 6.660715 7.300260 1.373678 8.012938 8.565514 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919246 7.804684 1.470268 9.270605 9.173233 25 C 4.905287 4.346982 7.245198 5.578926 5.080771 26 C 9.131364 9.162629 2.511249 10.497064 10.527950 27 C 8.120327 7.586631 2.481812 9.422049 8.958027 28 C 10.327254 10.157323 3.780532 11.685498 11.535637 29 C 9.441343 8.755246 3.761825 10.726037 10.116305 30 C 10.472359 9.980843 4.273642 11.795678 11.354935 31 C 11.817837 11.198616 5.702538 13.126739 12.563014 32 H 2.737934 3.852551 4.308252 3.967821 4.819385 33 H 4.139406 4.492944 3.621691 5.471771 5.749703 34 H 2.893093 4.124676 4.785635 4.170443 5.119589 35 H 4.558646 3.845907 4.093756 5.577862 4.996508 36 H 3.360812 3.004088 5.346318 4.142311 3.846122 37 H 4.537175 4.632408 4.297344 5.498520 5.576797 38 H 4.024717 2.906759 4.932454 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654019 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702263 4.801574 7.094407 4.392799 5.368603 43 H 7.579191 8.339881 2.219944 8.920466 9.591681 44 H 5.792383 4.898219 7.949054 6.362526 5.538804 45 H 9.254309 9.553974 2.745193 10.622562 10.893548 46 H 7.358413 6.627612 2.668642 8.615060 7.987273 47 H 11.258210 11.187090 4.656342 12.625297 12.564216 48 H 9.781305 8.837865 4.629392 11.011257 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073522 8.852810 0.000000 24 C 7.808031 2.539194 9.807582 0.000000 25 C 2.089958 7.664441 5.631877 7.932308 0.000000 26 C 8.857082 3.028821 11.109149 1.403415 9.055299 27 C 7.962290 3.776223 9.767663 1.402980 7.730393 28 C 9.890784 4.412160 12.213933 2.425587 9.875026 29 C 9.095220 4.958603 11.002275 2.426154 8.670831 30 C 10.003775 5.219999 12.171358 2.803583 9.704567 31 C 11.227709 6.625272 13.442011 4.232498 10.778058 32 H 4.949316 4.213000 4.839763 5.688344 6.038050 33 H 3.201252 3.825261 6.132858 4.645061 3.870572 34 H 2.647804 4.607902 5.110943 6.047241 4.137261 35 H 6.405302 4.866565 5.734292 4.896554 6.523021 36 H 6.152435 5.780688 4.321931 6.396359 6.579977 37 H 7.008541 4.632711 5.936063 5.357770 7.591880 38 H 3.678724 5.670388 5.129835 5.621470 3.142204 39 H 4.691793 7.284381 3.373665 7.428692 4.286332 40 H 5.045808 8.512334 2.162479 9.984713 6.327343 41 H 5.781845 9.438571 2.145062 9.846776 5.547290 42 H 1.081159 6.943686 5.168462 8.197961 3.149533 43 H 7.613168 1.080622 9.823964 2.948922 8.471209 44 H 3.135537 8.483204 6.223111 8.494835 1.081424 45 H 9.016631 2.732669 11.352778 2.165018 9.442248 46 H 7.353321 4.039890 8.862679 2.146716 7.014104 47 H 10.746646 5.072575 13.204202 3.408813 10.791530 48 H 9.416294 5.900277 11.155537 3.409577 8.764069 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809073 6.140962 8.076901 7.520172 8.393512 33 H 5.727334 4.951787 6.827974 6.189633 7.032457 34 H 7.076079 6.504524 8.294674 7.811384 8.625134 35 H 6.233214 4.686416 7.173813 5.873096 7.024596 36 H 7.689884 6.364691 8.749180 7.605074 8.717511 37 H 6.515946 5.551590 7.614021 6.803173 7.744543 38 H 6.946680 5.273917 7.800534 6.349371 7.545218 39 H 8.816279 7.031307 9.703131 8.107502 9.392809 40 H 11.152207 10.244765 12.389583 11.576170 12.589724 41 H 11.226819 9.501258 12.161816 10.581841 11.873464 42 H 9.178232 8.513876 10.292420 9.702771 10.536538 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616592 8.142343 10.324001 8.960485 10.027155 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349554 3.256750 0.000000 34 H 9.986040 2.608693 1.779508 0.000000 35 H 8.266582 3.059483 4.256104 4.744457 0.000000 36 H 9.996913 2.498633 4.714386 4.530197 1.776284 37 H 9.054048 2.475975 4.852743 4.878191 1.774342 38 H 8.712041 4.034417 2.594931 3.459952 3.484899 39 H 10.541862 4.311110 4.529481 4.582908 3.539237 40 H 13.947531 4.494091 6.149524 4.651344 6.448832 41 H 13.018724 5.798437 6.603173 6.119730 5.557032 42 H 11.806722 4.913061 3.585200 2.548466 6.840997 43 H 6.636063 5.145942 4.666823 5.390123 5.922853 44 H 11.003103 6.969287 4.764967 5.189422 7.118214 45 H 4.581693 6.841634 5.921470 7.089542 6.700856 46 H 4.598290 5.573131 4.474365 6.004438 3.824912 47 H 2.675034 8.954896 7.711472 9.130713 8.194656 48 H 2.675932 8.049130 6.686571 8.339444 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818032 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946948 6.144639 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419370 7.185845 4.509529 5.359263 4.685710 43 H 6.815907 5.592988 6.665686 8.345515 9.351620 44 H 7.263748 8.337788 3.666704 4.672412 7.145972 45 H 8.002542 6.731889 7.467778 9.319656 11.188633 46 H 5.531325 4.935312 4.372070 6.015902 9.490374 47 H 9.736088 8.529788 8.827679 10.759598 13.291321 48 H 7.849277 7.213605 6.441330 8.084053 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242420 0.000000 43 H 10.483950 7.607975 0.000000 44 H 5.816723 4.166479 9.292091 0.000000 45 H 11.664034 9.214910 2.259812 10.086297 0.000000 46 H 8.483751 7.969223 4.792890 7.401228 4.297257 47 H 13.212225 11.100678 4.707229 11.247435 2.453507 48 H 10.526896 10.113376 6.344821 8.934523 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740148 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886001942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1450 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000534 -0.000002392 -0.000001642 2 9 0.000000309 -0.000001891 -0.000000461 3 9 -0.000000183 0.000001220 0.000000283 4 8 -0.000000363 0.000001235 0.000000604 5 7 0.000000511 -0.000001249 0.000002477 6 7 0.000000197 0.000000099 -0.000001284 7 7 -0.000000588 0.000000310 0.000003435 8 7 -0.000000022 -0.000000562 0.000004085 9 7 -0.000000212 0.000001948 -0.000000575 10 6 0.000000028 0.000000159 -0.000000009 11 6 0.000000037 -0.000000291 -0.000001293 12 6 0.000000087 -0.000000981 0.000001260 13 6 -0.000000032 0.000000329 0.000000294 14 6 -0.000000063 0.000000906 -0.000002284 15 6 0.000000198 -0.000001247 -0.000001449 16 6 0.000000081 -0.000000579 -0.000000050 17 6 -0.000000293 0.000001640 0.000000480 18 6 0.000000157 -0.000001085 -0.000001312 19 6 0.000000263 -0.000000367 0.000000122 20 6 -0.000000311 0.000002016 0.000000444 21 6 0.000000322 -0.000001484 0.000003337 22 6 0.000000525 -0.000002467 -0.000001870 23 6 -0.000000391 0.000000942 0.000000129 24 6 0.000000052 -0.000000404 -0.000001199 25 6 -0.000000190 0.000000589 0.000004444 26 6 0.000000185 -0.000001195 -0.000001437 27 6 -0.000000107 0.000000944 -0.000000735 28 6 0.000000263 -0.000000558 -0.000001268 29 6 -0.000000327 0.000001558 -0.000000715 30 6 -0.000000169 0.000000771 -0.000000808 31 6 -0.000000353 0.000001369 -0.000000640 32 1 0.000000229 -0.000001048 -0.000001675 33 1 0.000000210 -0.000001224 0.000001199 34 1 0.000000392 -0.000002072 0.000000855 35 1 -0.000000235 0.000001694 -0.000002057 36 1 -0.000000180 0.000001301 -0.000002303 37 1 -0.000000004 0.000000577 -0.000003341 38 1 -0.000000268 0.000001148 0.000001585 39 1 -0.000000464 0.000002452 0.000000646 40 1 0.000000157 -0.000001146 -0.000000296 41 1 -0.000000567 0.000002979 0.000000731 42 1 0.000000354 -0.000002533 0.000003152 43 1 0.000000575 -0.000003187 -0.000001871 44 1 -0.000000326 0.000000992 0.000005187 45 1 0.000000456 -0.000002193 -0.000001823 46 1 -0.000000254 0.000001521 -0.000000587 47 1 0.000000232 -0.000001141 -0.000001504 48 1 -0.000000449 0.000002598 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005187 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000072 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.36D-12 DEPred=-6.35D-12 R=-2.15D-01 Trust test=-2.15D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.45049191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27024 0.72976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 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0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.227479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718969 2.571739 2 9 0 -3.568843 -1.114866 1.743984 3 9 0 -7.012119 -1.112372 -1.424074 4 8 0 -0.871095 0.270606 -1.266945 5 7 0 -2.118241 2.042417 0.710876 6 7 0 1.546816 -1.022800 0.238438 7 7 0 -1.809855 2.736456 -0.406745 8 7 0 -3.471550 3.764279 0.718445 9 7 0 8.643700 0.965881 -1.664657 10 6 0 -1.558202 -0.216471 -0.142144 11 6 0 -0.888705 -1.568578 0.262969 12 6 0 -1.428080 0.804229 1.013337 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805902 -2.525829 -0.929192 15 6 0 0.475537 -1.388873 0.874222 16 6 0 -3.968699 -0.894938 0.470491 17 6 0 -3.518008 -0.261960 -1.770235 18 6 0 2.648906 -0.973438 1.062966 19 6 0 -5.305007 -1.120566 0.183592 20 6 0 -4.850697 -0.475126 -2.109714 21 6 0 -3.110338 2.667032 1.364985 22 6 0 2.401548 -1.319453 2.369135 23 6 0 -5.723649 -0.901297 -1.120643 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651650 3.756995 -0.358241 26 6 0 5.123770 -0.594179 1.256822 27 6 0 4.009811 -0.135917 -0.835952 28 6 0 6.332513 -0.201123 0.706604 29 6 0 5.213776 0.258853 -1.397568 30 6 0 6.385034 0.229468 -0.627707 31 6 0 7.630006 0.635310 -1.199666 32 1 0 -1.532181 -2.011897 1.029111 33 1 0 -0.368554 1.026911 1.163415 34 1 0 -1.846966 0.412239 1.940025 35 1 0 -0.149326 -2.116091 -1.698029 36 1 0 -1.796412 -2.689599 -1.361301 37 1 0 -0.407168 -3.491257 -0.606825 38 1 0 -1.060915 1.227206 -1.329412 39 1 0 -2.812356 0.062960 -2.526414 40 1 0 -5.990990 -1.455105 0.952553 41 1 0 -5.211084 -0.316738 -3.119858 42 1 0 -3.525288 2.297379 2.292389 43 1 0 3.084629 -1.357245 3.205625 44 1 0 -2.664880 4.518215 -1.126256 45 1 0 5.105344 -0.931691 2.287812 46 1 0 3.098885 -0.115099 -1.423483 47 1 0 7.238916 -0.227647 1.301965 48 1 0 5.253813 0.591394 -2.429459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082219 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128158 4.801188 7 N 5.938626 4.748932 6.550724 2.775181 1.351247 8 N 7.163058 4.986708 6.395916 4.786428 2.190048 9 N 9.353604 12.848912 15.794990 9.548451 11.073458 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965213 3.828397 6.106279 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136475 5.195811 6.602811 25 C 7.080386 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561681 7.726347 27 C 4.975406 8.065383 11.080718 4.916733 6.685122 28 C 6.079799 9.997396 13.544348 7.483942 8.743497 29 C 6.293330 9.428194 12.302580 6.086284 7.834866 30 C 6.767833 10.320456 13.487715 7.284348 8.796834 31 C 8.192769 11.710781 14.747765 8.509186 10.032868 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281921 3.894370 7.443695 2.594455 2.073030 34 H 3.417231 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530436 5.193519 36 H 4.784080 3.906928 5.449329 3.102891 5.175855 37 H 3.818352 4.601057 7.067699 3.847415 5.940174 38 H 5.212758 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871475 3.456308 6.131597 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697114 44 H 8.014280 6.386473 7.119740 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056886 7.969457 46 H 4.904954 7.449226 10.160066 3.991743 6.035625 47 H 6.779533 10.853119 14.536370 8.521728 9.646708 48 H 7.116723 9.907987 12.424440 6.242503 8.143363 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952017 2.254707 0.000000 9 N 7.611990 10.676802 12.660549 0.000000 10 C 3.230502 2.975420 4.499766 10.382428 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576103 2.428145 3.608965 10.422981 1.547222 13 C 4.672471 3.426077 4.412438 11.827505 1.535093 14 C 3.026176 5.382612 7.027507 10.100888 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926489 2.578010 17 C 5.501463 3.710444 4.733529 12.223989 2.548253 18 C 1.377274 5.983637 7.747557 6.865744 4.441288 19 C 6.852740 5.238436 5.244936 14.224476 3.868080 20 C 6.836808 4.739313 5.279496 13.578415 3.844316 21 C 6.047566 2.198887 1.323798 12.256837 3.604879 22 C 2.314830 6.472389 7.941184 7.775519 4.816919 23 C 7.397401 5.390797 5.497436 14.498381 4.333290 24 C 2.453697 6.695431 8.589955 5.395712 5.549990 25 C 6.389803 1.323809 1.353345 11.708201 4.126834 26 C 3.743717 7.869927 9.652230 4.833087 6.837289 27 C 2.829703 6.504096 8.578954 4.834629 5.611651 28 C 4.878240 8.727374 10.575642 3.510892 7.936245 29 C 4.214943 7.513430 9.602105 3.512208 6.903745 30 C 5.072153 8.572632 10.557427 2.592130 7.970547 31 C 6.467045 9.703325 11.692483 1.163215 9.288005 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953902 2.732270 4.161703 9.445763 2.160033 34 H 4.058631 3.303134 3.920167 11.106499 2.194103 35 H 2.796800 5.288855 7.173233 9.317563 2.830947 36 H 4.063811 5.509395 6.984553 11.065735 2.767571 37 H 3.259725 6.386860 7.986839 10.144126 3.502147 38 H 3.784303 1.920953 4.054827 9.713920 1.934193 39 H 5.275004 3.556063 4.966227 11.523850 2.708455 40 H 7.583889 6.074436 5.800376 15.062706 4.730981 41 H 7.579307 5.315198 5.866280 13.989916 4.713850 42 H 6.400668 3.228130 2.152204 12.865278 4.014452 43 H 3.358708 7.332365 8.683292 7.747247 5.836505 44 H 7.092505 2.103195 2.149898 11.865620 4.960894 45 H 4.107475 8.278642 9.903442 5.634071 7.128749 46 H 2.448432 5.767222 7.925153 5.654349 4.831207 47 H 5.844943 9.673978 11.445089 3.492674 8.914867 48 H 4.844081 7.654284 9.803493 3.495211 7.231044 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584132 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567728 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171471 6.703848 8.343154 6.608399 4.731173 27 C 5.220690 5.820172 7.063424 5.376938 4.121370 28 C 7.362929 7.831450 9.446999 7.683557 5.978546 29 C 6.583096 7.086900 8.333324 6.649086 5.506991 30 C 7.545432 8.004257 9.448406 7.706628 6.308485 31 C 8.919913 9.326030 10.747599 9.012796 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879196 8.610632 6.916157 4.862342 46 H 4.567011 5.222707 6.218390 4.615550 3.712668 47 H 8.302760 8.732978 10.430686 8.659030 6.875661 48 H 7.045933 7.519697 8.582962 6.977681 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820053 4.534112 4.997553 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173231 25 C 4.905292 4.346988 7.245186 5.578933 5.080779 26 C 9.131362 9.162629 2.511249 10.497062 10.527950 27 C 8.120316 7.586622 2.481812 9.422040 8.958021 28 C 10.327250 10.157322 3.780532 11.685494 11.535637 29 C 9.441330 8.755237 3.761825 10.726027 10.116299 30 C 10.472350 9.980838 4.273642 11.795671 11.354931 31 C 11.817827 11.198610 5.702537 13.126731 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621677 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360819 3.004089 5.346319 4.142318 3.846125 37 H 4.537179 4.632409 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801581 7.094392 4.392810 5.368612 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792389 4.898226 7.949041 6.362533 5.538812 45 H 9.254311 9.553978 2.745192 10.622562 10.893551 46 H 7.358398 6.627600 2.668642 8.615048 7.987264 47 H 11.258209 11.187092 4.656342 12.625295 12.564217 48 H 9.781289 8.837853 4.629392 11.011245 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073532 8.852810 0.000000 24 C 7.808004 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932282 0.000000 26 C 8.857073 3.028821 11.109148 1.403415 9.055292 27 C 7.962234 3.776222 9.767657 1.402980 7.730332 28 C 9.890763 4.412160 12.213932 2.425587 9.875007 29 C 9.095158 4.958601 11.002268 2.426154 8.670762 30 C 10.003731 5.219998 12.171353 2.803583 9.704520 31 C 11.227658 6.625271 13.442006 4.232498 10.778003 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645038 3.870572 34 H 2.647805 4.607902 5.110943 6.047223 4.137262 35 H 6.405303 4.866561 5.734298 4.896559 6.523021 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008544 4.632705 5.936066 5.357781 7.591881 38 H 3.678724 5.670394 5.129835 5.621460 3.142203 39 H 4.691798 7.284385 3.373665 7.428690 4.286338 40 H 5.045818 8.512332 2.162479 9.984708 6.327351 41 H 5.781854 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943684 5.168473 8.197933 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223120 8.494809 1.081424 45 H 9.016643 2.732670 11.352779 2.165018 9.442263 46 H 7.353248 4.039888 8.862670 2.146716 7.014022 47 H 10.746636 5.072575 13.204202 3.408813 10.791522 48 H 9.416215 5.900276 11.155528 3.409577 8.763979 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140965 8.076901 7.520174 8.393513 33 H 5.727327 4.951739 6.827959 6.189584 7.032424 34 H 7.076073 6.504488 8.294661 7.811346 8.625107 35 H 6.233210 4.686437 7.173814 5.873117 7.024607 36 H 7.689881 6.364708 8.749181 7.605091 8.717521 37 H 6.515943 5.551622 7.614025 6.803206 7.744562 38 H 6.946681 5.273886 7.800529 6.349338 7.545199 39 H 8.816280 7.031300 9.703132 8.107494 9.392805 40 H 11.152204 10.244756 12.389579 11.576160 12.589717 41 H 11.226821 9.501254 12.161817 10.581837 11.873462 42 H 9.178220 8.513822 10.292398 9.702712 10.536494 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616585 8.142280 10.323982 8.960412 10.027105 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349518 3.256750 0.000000 34 H 9.986011 2.608695 1.779508 0.000000 35 H 8.266595 3.059483 4.256099 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776284 37 H 9.054070 2.475975 4.852740 4.878191 1.774342 38 H 8.712019 4.034416 2.594931 3.459951 3.484898 39 H 10.541858 4.311106 4.529482 4.582908 3.539239 40 H 13.947523 4.494091 6.149525 4.651345 6.448838 41 H 13.018721 5.798434 6.603174 6.119731 5.557037 42 H 11.806672 4.913065 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666829 5.390125 5.922848 44 H 11.003045 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921482 7.089550 6.700843 46 H 4.598290 5.573135 4.474299 6.004390 3.824947 47 H 2.675034 8.954895 7.711466 9.130708 8.194652 48 H 2.675932 8.049134 6.686511 8.339397 6.087642 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818030 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946957 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685721 43 H 6.815904 5.592981 6.665694 8.345519 9.351618 44 H 7.263750 8.337789 3.666703 4.672418 7.145979 45 H 8.002531 6.731872 7.467791 9.319661 11.188633 46 H 5.531351 4.935360 4.372021 6.015889 9.490362 47 H 9.736085 8.529785 8.827680 10.759601 13.291319 48 H 7.849302 7.213649 6.441285 8.084041 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816732 4.166479 9.292097 0.000000 45 H 11.664036 9.214919 2.259816 10.086313 0.000000 46 H 8.483744 7.969154 4.792887 7.401144 4.297256 47 H 13.212227 11.100666 4.707230 11.247428 2.453508 48 H 10.526890 10.113301 6.344818 8.934426 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890273085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1624 721. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000501 -0.000002588 -0.000001868 2 9 0.000000363 -0.000001885 -0.000000359 3 9 -0.000000226 0.000001219 0.000000264 4 8 -0.000000231 0.000001217 0.000000518 5 7 -0.000000074 -0.000000740 0.000002682 6 7 -0.000000063 -0.000000273 -0.000001239 7 7 -0.000000038 0.000000331 0.000003098 8 7 0.000000043 -0.000000967 0.000004625 9 7 -0.000000355 0.000001889 -0.000000527 10 6 -0.000000004 0.000000038 0.000000179 11 6 0.000000136 -0.000000313 -0.000001266 12 6 0.000000203 -0.000001117 0.000001150 13 6 -0.000000075 0.000000387 0.000000175 14 6 -0.000000099 0.000000887 -0.000002304 15 6 0.000000204 -0.000000873 -0.000001389 16 6 0.000000069 -0.000000610 -0.000000105 17 6 -0.000000332 0.000001671 0.000000474 18 6 0.000000250 -0.000000999 -0.000001433 19 6 0.000000076 -0.000000352 -0.000000075 20 6 -0.000000403 0.000001963 0.000000528 21 6 0.000000172 -0.000001474 0.000003338 22 6 0.000000443 -0.000002368 -0.000001576 23 6 -0.000000143 0.000000956 0.000000243 24 6 0.000000155 -0.000000400 -0.000001227 25 6 -0.000000206 0.000000327 0.000004347 26 6 0.000000330 -0.000001126 -0.000001444 27 6 -0.000000132 0.000000951 -0.000000857 28 6 0.000000126 -0.000000533 -0.000001348 29 6 -0.000000188 0.000001520 -0.000000573 30 6 -0.000000126 0.000000782 -0.000000863 31 6 -0.000000293 0.000001386 -0.000000654 32 1 0.000000264 -0.000001096 -0.000001679 33 1 0.000000185 -0.000001197 0.000001195 34 1 0.000000346 -0.000002020 0.000000836 35 1 -0.000000255 0.000001687 -0.000002023 36 1 -0.000000174 0.000001302 -0.000002297 37 1 -0.000000020 0.000000591 -0.000003368 38 1 -0.000000286 0.000001324 0.000001515 39 1 -0.000000463 0.000002460 0.000000675 40 1 0.000000226 -0.000001153 -0.000000276 41 1 -0.000000565 0.000002988 0.000000736 42 1 0.000000387 -0.000002409 0.000002992 43 1 0.000000672 -0.000003166 -0.000001819 44 1 -0.000000324 0.000001042 0.000005138 45 1 0.000000436 -0.000002172 -0.000001776 46 1 -0.000000272 0.000001482 -0.000000605 47 1 0.000000231 -0.000001117 -0.000001477 48 1 -0.000000470 0.000002550 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005138 RMS 0.000001398 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 0.000000035 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= 5.91D-12 DEPred=-2.23D-11 R=-2.65D-01 Trust test=-2.65D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.68328332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55587 0.44413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 -0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 -0.00000 0.00000 0.00000 1.93102 A32 1.92012 0.00000 0.00000 -0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 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1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 -0.00000 0.00000 0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 -0.00000 -0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 -0.00000 0.00000 -0.00000 2.12281 A68 2.15773 0.00000 -0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A71 2.07213 0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 -0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 0.00000 2.09158 A76 2.09931 -0.00000 -0.00000 0.00000 -0.00000 2.09931 A77 2.09229 0.00000 -0.00000 0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 -0.00000 0.00000 2.09125 A79 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A81 2.09139 0.00000 -0.00000 0.00000 -0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 0.00000 0.00000 -0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 -0.00000 0.00000 3.12084 D3 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D4 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 0.00000 -0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 -0.00000 -0.00000 0.00000 0.00000 -0.71982 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-0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.036484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718966 2.571738 2 9 0 -3.568843 -1.114871 1.743981 3 9 0 -7.012118 -1.112372 -1.424079 4 8 0 -0.871095 0.270611 -1.266943 5 7 0 -2.118244 2.042417 0.710881 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809857 2.736459 -0.406738 8 7 0 -3.471555 3.764277 0.718452 9 7 0 8.643703 0.965872 -1.664661 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262968 12 6 0 -1.428082 0.804228 1.013341 13 6 0 -3.036805 -0.461679 -0.473976 14 6 0 -0.805901 -2.525825 -0.929195 15 6 0 0.475537 -1.388872 0.874221 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518007 -0.261956 -1.770235 18 6 0 2.648906 -0.973436 1.062965 19 6 0 -5.305007 -1.120569 0.183588 20 6 0 -4.850696 -0.475122 -2.109715 21 6 0 -3.110342 2.667029 1.364991 22 6 0 2.401548 -1.319451 2.369135 23 6 0 -5.723648 -0.901297 -1.120647 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651653 3.756996 -0.358233 26 6 0 5.123769 -0.594163 1.256826 27 6 0 4.009816 -0.135936 -0.835959 28 6 0 6.332511 -0.201109 0.706607 29 6 0 5.213781 0.258832 -1.397576 30 6 0 6.385036 0.229463 -0.627710 31 6 0 7.630008 0.635303 -1.199670 32 1 0 -1.532180 -2.011898 1.029109 33 1 0 -0.368556 1.026911 1.163420 34 1 0 -1.846968 0.412236 1.940027 35 1 0 -0.149326 -2.116086 -1.698031 36 1 0 -1.796410 -2.689596 -1.361304 37 1 0 -0.407166 -3.491254 -0.606830 38 1 0 -1.060915 1.227211 -1.329407 39 1 0 -2.812355 0.062967 -2.526413 40 1 0 -5.990989 -1.455111 0.952548 41 1 0 -5.211082 -0.316731 -3.119859 42 1 0 -3.525294 2.297373 2.292393 43 1 0 3.084629 -1.357244 3.205624 44 1 0 -2.664883 4.518218 -1.126246 45 1 0 5.105340 -0.931658 2.287821 46 1 0 3.098891 -0.115130 -1.423493 47 1 0 7.238912 -0.227620 1.301973 48 1 0 5.253821 0.591359 -2.429471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082216 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128159 4.801191 7 N 5.938622 4.748933 6.550725 2.775181 1.351247 8 N 7.163055 4.986709 6.395915 4.786428 2.190048 9 N 9.353604 12.848915 15.794990 9.548452 11.073466 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651996 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828397 6.106278 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143884 5.872008 23 C 7.496052 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195811 6.602814 25 C 7.080383 5.384760 6.622720 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561679 7.726342 27 C 4.975406 8.065387 11.080719 4.916738 6.685137 28 C 6.079799 9.997396 13.544347 7.483940 8.743494 29 C 6.293331 9.428198 12.302581 6.086289 7.834881 30 C 6.767833 10.320459 13.487715 7.284349 8.796841 31 C 8.192769 11.710784 14.747765 8.509188 10.032876 32 H 2.768924 2.337454 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594455 2.073030 34 H 3.417229 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941211 2.530437 5.193519 36 H 4.784081 3.906926 5.449328 3.102892 5.175855 37 H 3.818354 4.601056 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395266 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459468 42 H 5.871473 3.456308 6.131595 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188822 6.697113 44 H 8.014277 6.386473 7.119740 4.612986 3.131045 45 H 4.436514 8.693146 12.674527 7.056881 7.969444 46 H 4.904955 7.449232 10.160069 3.991753 6.035650 47 H 6.779534 10.853118 14.536368 8.521724 9.646701 48 H 7.116723 9.907993 12.424442 6.242511 8.143385 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676810 12.660560 0.000000 10 C 3.230503 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422988 1.547222 13 C 4.672471 3.426078 4.412437 11.827506 1.535093 14 C 3.026175 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558049 16 C 5.521876 4.314763 4.692221 12.926490 2.578010 17 C 5.501463 3.710444 4.733527 12.223989 2.548253 18 C 1.377274 5.983637 7.747559 6.865744 4.441288 19 C 6.852741 5.238437 5.244935 14.224477 3.868080 20 C 6.836808 4.739313 5.279494 13.578415 3.844316 21 C 6.047569 2.198887 1.323798 12.256847 3.604879 22 C 2.314830 6.472387 7.941183 7.775519 4.816918 23 C 7.397401 5.390797 5.497435 14.498381 4.333290 24 C 2.453697 6.695434 8.589959 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708211 4.126834 26 C 3.743718 7.869920 9.652224 4.833087 6.837287 27 C 2.829702 6.504112 8.578972 4.834629 5.611656 28 C 4.878240 8.727370 10.575639 3.510892 7.936244 29 C 4.214942 7.513446 9.602124 3.512208 6.903750 30 C 5.072153 8.572638 10.557436 2.592130 7.970549 31 C 6.467045 9.703332 11.692493 1.163215 9.288007 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445770 2.160033 34 H 4.058634 3.303134 3.920167 11.106506 2.194103 35 H 2.796799 5.288855 7.173233 9.317560 2.830947 36 H 4.063810 5.509396 6.984552 11.065732 2.767571 37 H 3.259723 6.386860 7.986839 10.144121 3.502147 38 H 3.784303 1.920953 4.054827 9.713923 1.934194 39 H 5.275004 3.556063 4.966225 11.523850 2.708455 40 H 7.583889 6.074436 5.800375 15.062707 4.730981 41 H 7.579307 5.315198 5.866278 13.989916 4.713850 42 H 6.400671 3.228130 2.152204 12.865288 4.014451 43 H 3.358708 7.332363 8.683292 7.747247 5.836505 44 H 7.092507 2.103195 2.149898 11.865630 4.960894 45 H 4.107477 8.278628 9.903427 5.634070 7.128745 46 H 2.448431 5.767249 7.925181 5.654349 4.831216 47 H 5.844944 9.673969 11.445080 3.492674 8.914865 48 H 4.844080 7.654309 9.803521 3.495211 7.231051 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567731 7.048564 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171472 6.703844 8.343153 6.608403 4.731174 27 C 5.220689 5.820184 7.063428 5.376931 4.121370 28 C 7.362930 7.831449 9.446998 7.683559 5.978547 29 C 6.583095 7.086911 8.333327 6.649080 5.506990 30 C 7.545432 8.004262 9.448408 7.706626 6.308485 31 C 8.919913 9.326036 10.747600 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358794 6.879186 8.610629 6.916164 4.862343 46 H 4.567009 5.222726 6.218396 4.615537 3.712667 47 H 8.302761 8.732973 10.430683 8.659034 6.875662 48 H 7.045931 7.519713 8.582967 6.977671 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309847 6.820055 4.534111 4.997552 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173231 25 C 4.905293 4.346987 7.245187 5.578933 5.080778 26 C 9.131361 9.162628 2.511249 10.497061 10.527949 27 C 8.120319 7.586625 2.481812 9.422043 8.958023 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441334 8.755239 3.761825 10.726030 10.116300 30 C 10.472351 9.980838 4.273642 11.795672 11.354931 31 C 11.817828 11.198610 5.702537 13.126732 12.563009 32 H 2.737933 3.852549 4.308252 3.967819 4.819383 33 H 4.139407 4.492945 3.621679 5.471772 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577866 4.996512 36 H 3.360817 3.004090 5.346319 4.142316 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801579 7.094395 4.392808 5.368610 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792389 4.898225 7.949042 6.362534 5.538812 45 H 9.254308 9.553975 2.745193 10.622561 10.893549 46 H 7.358403 6.627604 2.668642 8.615052 7.987267 47 H 11.258207 11.187089 4.656342 12.625294 12.564215 48 H 9.781294 8.837856 4.629392 11.011249 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808008 2.539193 9.807579 0.000000 25 C 2.089958 7.664443 5.631885 7.932286 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055285 27 C 7.962251 3.776222 9.767658 1.402980 7.730350 28 C 9.890761 4.412160 12.213931 2.425587 9.875003 29 C 9.095175 4.958602 11.002270 2.426154 8.670781 30 C 10.003739 5.219999 12.171353 2.803583 9.704528 31 C 11.227667 6.625271 13.442006 4.232498 10.778012 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645042 3.870572 34 H 2.647805 4.607902 5.110943 6.047226 4.137262 35 H 6.405303 4.866561 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357779 7.591881 38 H 3.678723 5.670392 5.129835 5.621461 3.142203 39 H 4.691796 7.284384 3.373665 7.428690 4.286337 40 H 5.045817 8.512333 2.162479 9.984709 6.327351 41 H 5.781852 9.438572 2.145062 9.846775 5.547298 42 H 1.081159 6.943685 5.168471 8.197938 3.149533 43 H 7.613171 1.080622 9.823964 2.948922 8.471214 44 H 3.135537 8.483206 6.223120 8.494812 1.081424 45 H 9.016629 2.732670 11.352778 2.165018 9.442247 46 H 7.353273 4.039889 8.862673 2.146716 7.014050 47 H 10.746629 5.072575 13.204200 3.408813 10.791512 48 H 9.416239 5.900277 11.155531 3.409577 8.764006 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140964 8.076901 7.520173 8.393513 33 H 5.727323 4.951754 6.827958 6.189598 7.032430 34 H 7.076070 6.504499 8.294661 7.811357 8.625113 35 H 6.233214 4.686429 7.173816 5.873110 7.024605 36 H 7.689884 6.364702 8.749182 7.605085 8.717519 37 H 6.515948 5.551611 7.614028 6.803195 7.744558 38 H 6.946677 5.273895 7.800526 6.349347 7.545202 39 H 8.816279 7.031302 9.703130 8.107496 9.392805 40 H 11.152204 10.244759 12.389579 11.576163 12.589718 41 H 11.226819 9.501255 12.161815 10.581838 11.873461 42 H 9.178216 8.513839 10.292397 9.702728 10.536503 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616577 8.142298 10.323977 8.960431 10.027113 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349525 3.256750 0.000000 34 H 9.986017 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054065 2.475975 4.852740 4.878191 1.774342 38 H 8.712022 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529481 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448836 41 H 13.018721 5.798435 6.603174 6.119730 5.557036 42 H 11.806682 4.913064 3.585199 2.548467 6.840999 43 H 6.636063 5.145942 4.666827 5.390125 5.922849 44 H 11.003054 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921470 7.089542 6.700850 46 H 4.598290 5.573133 4.474323 6.004407 3.824933 47 H 2.675034 8.954896 7.711460 9.130704 8.194656 48 H 2.675932 8.049132 6.686530 8.339412 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359266 4.685720 43 H 6.815904 5.592981 6.665692 8.345518 9.351619 44 H 7.263751 8.337789 3.666703 4.672416 7.145980 45 H 8.002538 6.731883 7.467781 9.319658 11.188632 46 H 5.531340 4.935341 4.372038 6.015894 9.490366 47 H 9.736089 8.529792 8.827674 10.759598 13.291318 48 H 7.849293 7.213634 6.441299 8.084045 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607976 0.000000 44 H 5.816731 4.166479 9.292095 0.000000 45 H 11.664035 9.214907 2.259814 10.086296 0.000000 46 H 8.483746 7.969178 4.792889 7.401173 4.297256 47 H 13.212225 11.100660 4.707229 11.247417 2.453508 48 H 10.526892 10.113324 6.344820 8.934455 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889303706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2440. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1624 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2440. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1475 489. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 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 0.000000513 -0.000002601 -0.000001762 2 9 0.000000363 -0.000001884 -0.000000346 3 9 -0.000000220 0.000001222 0.000000270 4 8 -0.000000235 0.000001210 0.000000511 5 7 -0.000000028 -0.000000720 0.000002587 6 7 0.000000138 -0.000000203 -0.000001245 7 7 -0.000000088 0.000000332 0.000003094 8 7 0.000000016 -0.000000927 0.000004644 9 7 -0.000000357 0.000001891 -0.000000526 10 6 -0.000000021 0.000000077 0.000000168 11 6 0.000000077 -0.000000318 -0.000001363 12 6 0.000000180 -0.000001100 0.000001170 13 6 -0.000000066 0.000000385 0.000000151 14 6 -0.000000103 0.000000893 -0.000002326 15 6 0.000000224 -0.000000891 -0.000001361 16 6 0.000000085 -0.000000606 -0.000000094 17 6 -0.000000318 0.000001664 0.000000479 18 6 0.000000188 -0.000001022 -0.000001426 19 6 0.000000060 -0.000000353 -0.000000070 20 6 -0.000000379 0.000001968 0.000000525 21 6 0.000000152 -0.000001475 0.000003382 22 6 0.000000480 -0.000002347 -0.000001679 23 6 -0.000000171 0.000000956 0.000000238 24 6 0.000000134 -0.000000409 -0.000001195 25 6 -0.000000127 0.000000241 0.000004353 26 6 0.000000211 -0.000001158 -0.000001460 27 6 -0.000000175 0.000000924 -0.000000769 28 6 0.000000119 -0.000000588 -0.000001205 29 6 -0.000000324 0.000001541 -0.000000649 30 6 -0.000000147 0.000000789 -0.000000858 31 6 -0.000000120 0.000001440 -0.000000731 32 1 0.000000246 -0.000001106 -0.000001649 33 1 0.000000198 -0.000001206 0.000001197 34 1 0.000000348 -0.000002031 0.000000842 35 1 -0.000000257 0.000001689 -0.000002011 36 1 -0.000000173 0.000001306 -0.000002289 37 1 -0.000000015 0.000000581 -0.000003355 38 1 -0.000000284 0.000001315 0.000001529 39 1 -0.000000469 0.000002446 0.000000676 40 1 0.000000219 -0.000001148 -0.000000273 41 1 -0.000000567 0.000002983 0.000000730 42 1 0.000000380 -0.000002412 0.000003017 43 1 0.000000627 -0.000003174 -0.000001856 44 1 -0.000000333 0.000001059 0.000005122 45 1 0.000000456 -0.000002197 -0.000001813 46 1 -0.000000253 0.000001512 -0.000000597 47 1 0.000000272 -0.000001144 -0.000001480 48 1 -0.000000459 0.000002594 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005122 RMS 0.000001399 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 0.000000020 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= 3.18D-12 DEPred=-7.04D-12 R=-4.52D-01 Trust test=-4.52D-01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.74576565D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 -0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 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A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -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 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.920162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718979 2.571740 2 9 0 -3.568843 -1.114856 1.743989 3 9 0 -7.012122 -1.112369 -1.424065 4 8 0 -0.871095 0.270594 -1.266951 5 7 0 -2.118232 2.042418 0.710865 6 7 0 1.546813 -1.022802 0.238440 7 7 0 -1.809846 2.736450 -0.406760 8 7 0 -3.471532 3.764287 0.718431 9 7 0 8.643691 0.965908 -1.664647 10 6 0 -1.558201 -0.216476 -0.142146 11 6 0 -0.888707 -1.568583 0.262972 12 6 0 -1.428074 0.804228 1.013330 13 6 0 -3.036806 -0.461683 -0.473975 14 6 0 -0.805906 -2.525839 -0.929185 15 6 0 0.475535 -1.388879 0.874224 16 6 0 -3.968700 -0.894933 0.470495 17 6 0 -3.518010 -0.261969 -1.770234 18 6 0 2.648904 -0.973443 1.062966 19 6 0 -5.305009 -1.120560 0.183599 20 6 0 -4.850700 -0.475133 -2.109711 21 6 0 -3.110322 2.667041 1.364975 22 6 0 2.401548 -1.319463 2.369135 23 6 0 -5.723652 -0.901297 -1.120637 24 6 0 3.943665 -0.566211 0.497776 25 6 0 -2.651635 3.756994 -0.358258 26 6 0 5.123772 -0.594206 1.256815 27 6 0 4.009801 -0.135885 -0.835940 28 6 0 6.332513 -0.201142 0.706599 29 6 0 5.213764 0.258893 -1.397555 30 6 0 6.385027 0.229482 -0.627702 31 6 0 7.629998 0.635332 -1.199659 32 1 0 -1.532185 -2.011898 1.029116 33 1 0 -0.368547 1.026907 1.163405 34 1 0 -1.846959 0.412243 1.940020 35 1 0 -0.149329 -2.116106 -1.698023 36 1 0 -1.796416 -2.689609 -1.361295 37 1 0 -0.407174 -3.491267 -0.606815 38 1 0 -1.060913 1.227194 -1.329421 39 1 0 -2.812357 0.062945 -2.526416 40 1 0 -5.990992 -1.455093 0.952562 41 1 0 -5.211086 -0.316749 -3.119855 42 1 0 -3.525271 2.297393 2.292381 43 1 0 3.084629 -1.357256 3.205624 44 1 0 -2.664864 4.518211 -1.126276 45 1 0 5.105350 -0.931745 2.287796 46 1 0 3.098871 -0.115047 -1.423464 47 1 0 7.238920 -0.227687 1.301953 48 1 0 5.253797 0.591459 -2.429437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617032 4.273532 6.296784 0.000000 5 N 5.082226 3.624913 6.201675 2.933678 0.000000 6 N 2.562475 5.333393 8.719365 3.128156 4.801178 7 N 5.938633 4.748932 6.550725 2.775181 1.351247 8 N 7.163064 4.986710 6.395924 4.786429 2.190048 9 N 9.353603 12.848905 15.794987 9.548444 11.073433 10 C 3.865680 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678671 2.966419 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918586 14 C 3.914540 4.095186 6.384350 2.817512 5.028015 15 C 1.750722 4.145910 7.837321 3.025210 4.304429 16 C 5.229350 1.352789 3.591526 3.737957 3.479948 17 C 6.259280 3.616596 3.612733 2.746465 3.664073 18 C 2.538467 6.256529 9.976976 4.400743 5.651988 19 C 6.534990 2.334336 2.344971 4.868161 4.520839 20 C 7.403647 4.111375 2.355404 4.135650 4.664771 21 C 5.965219 3.828399 6.106286 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143889 5.872011 23 C 7.496052 3.590946 1.340439 4.994201 5.001890 24 C 3.979873 7.634909 11.136474 5.195808 6.602799 25 C 7.080394 5.384760 6.622726 4.018835 2.089812 26 C 4.705028 8.721810 12.439274 6.561685 7.726349 27 C 4.975405 8.065374 11.080714 4.916721 6.685088 28 C 6.079799 9.997394 13.544348 7.483943 8.743493 29 C 6.293330 9.428185 12.302576 6.086272 7.834830 30 C 6.767832 10.320450 13.487712 7.284343 8.796813 31 C 8.192769 11.710775 14.747763 8.509180 10.032845 32 H 2.768924 2.337456 6.070994 3.304350 4.108797 33 H 3.281928 3.894371 7.443696 2.594455 2.073030 34 H 3.417236 2.309836 6.349836 3.355151 2.059583 35 H 4.381171 4.954091 6.941215 2.530436 5.193519 36 H 4.784078 3.906933 5.449332 3.102889 5.175856 37 H 3.818345 4.601060 7.067701 3.847415 5.940174 38 H 5.212764 4.606600 6.395265 0.977250 2.438294 39 H 6.468851 4.493978 4.498285 2.323331 3.857474 40 H 6.936275 2.570783 2.609315 5.841025 5.223913 41 H 8.359245 5.195278 2.598547 4.755391 5.459472 42 H 5.871479 3.456311 6.131606 4.880719 2.132127 43 H 2.447494 6.816438 11.110283 6.188827 6.697117 44 H 8.014287 6.386473 7.119745 4.612987 3.131045 45 H 4.436513 8.693151 12.674529 7.056894 7.969473 46 H 4.904954 7.449213 10.160061 3.991722 6.035576 47 H 6.779533 10.853120 14.536370 8.521732 9.646713 48 H 7.116722 9.907975 12.424435 6.242486 8.143315 6 7 8 9 10 6 N 0.000000 7 N 5.080888 0.000000 8 N 6.952007 2.254707 0.000000 9 N 7.611990 10.676776 12.660515 0.000000 10 C 3.230498 2.975420 4.499767 10.382420 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576094 2.428145 3.608966 10.422963 1.547222 13 C 4.672468 3.426077 4.412442 11.827499 1.535093 14 C 3.026179 5.382612 7.027509 10.100896 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521873 4.314761 4.692225 12.926483 2.578010 17 C 5.501461 3.710445 4.733535 12.223985 2.548253 18 C 1.377274 5.983632 7.747549 6.865744 4.441286 19 C 6.852739 5.238436 5.244941 14.224471 3.868080 20 C 6.836807 4.739314 5.279504 13.578412 3.844315 21 C 6.047556 2.198887 1.323798 12.256806 3.604881 22 C 2.314830 6.472393 7.941184 7.775518 4.816920 23 C 7.397399 5.390797 5.497443 14.498378 4.333290 24 C 2.453697 6.695420 8.589939 5.395712 5.549986 25 C 6.389794 1.323809 1.353345 11.708169 4.126836 26 C 3.743717 7.869931 9.652231 4.833087 6.837290 27 C 2.829704 6.504060 8.578914 4.834629 5.611639 28 C 4.878239 8.727372 10.575635 3.510892 7.936244 29 C 4.214944 7.513393 9.602060 3.512209 6.903734 30 C 5.072153 8.572611 10.557400 2.592131 7.970541 31 C 6.467045 9.703301 11.692451 1.163215 9.287998 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953890 2.732271 4.161703 9.445741 2.160033 34 H 4.058623 3.303134 3.920168 11.106481 2.194102 35 H 2.796803 5.288854 7.173235 9.317571 2.830948 36 H 4.063813 5.509395 6.984557 11.065743 2.767571 37 H 3.259731 6.386859 7.986841 10.144140 3.502147 38 H 3.784297 1.920952 4.054827 9.713907 1.934193 39 H 5.275001 3.556065 4.966233 11.523846 2.708455 40 H 7.583887 6.074435 5.800380 15.062701 4.730982 41 H 7.579305 5.315199 5.866289 13.989914 4.713850 42 H 6.400657 3.228130 2.152204 12.865247 4.014453 43 H 3.358708 7.332370 8.683293 7.747245 5.836507 44 H 7.092496 2.103195 2.149898 11.865586 4.960895 45 H 4.107473 8.278662 9.903461 5.634071 7.128755 46 H 2.448434 5.767168 7.925096 5.654349 4.831188 47 H 5.844942 9.673985 11.445093 3.492674 8.914869 48 H 4.844083 7.654232 9.803432 3.495211 7.231029 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823901 4.489788 17 C 3.571330 3.640445 1.397044 3.631525 4.920516 18 C 3.675442 4.447957 5.911969 4.279522 2.220753 19 C 4.439678 4.407254 2.451788 4.843038 5.827833 20 C 4.745802 4.806716 2.442544 4.686085 6.173133 21 C 4.908207 2.534499 3.629884 6.126949 5.435963 22 C 3.914558 4.584133 6.196350 4.756261 2.439078 23 C 5.073099 5.090641 2.798316 5.182665 6.530476 24 C 4.940820 5.567718 7.048561 5.332428 3.584192 25 C 5.644078 3.478100 4.237805 6.573178 6.146399 26 C 6.171469 6.703849 8.343155 6.608395 4.731172 27 C 5.220691 5.820146 7.063416 5.376952 4.121371 28 C 7.362928 7.831447 9.446998 7.683556 5.978546 29 C 6.583097 7.086873 8.333315 6.649100 5.506991 30 C 7.545432 8.004241 9.448401 7.706634 6.308485 31 C 8.919914 9.326013 10.747594 9.012804 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146350 2.575291 34 H 2.766661 1.089895 2.829639 4.236562 3.126330 35 H 2.166094 4.185090 3.545833 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782919 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947967 40 H 5.149925 5.091998 3.427693 5.618948 6.467340 41 H 5.629704 5.714105 3.427708 5.393025 7.031343 42 H 5.100564 2.874674 3.937490 6.406013 5.621941 43 H 4.948865 5.462843 7.198158 5.796421 3.499114 44 H 6.491055 4.461080 5.036187 7.287881 6.982680 45 H 6.358789 6.879208 8.610636 6.916145 4.862340 46 H 4.567013 5.222668 6.218377 4.615573 3.712669 47 H 8.302759 8.732980 10.430687 8.659025 6.875660 48 H 7.045935 7.519662 8.582951 6.977701 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823785 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771546 4.309854 6.820045 4.534117 4.997560 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919237 7.804680 1.470268 9.270598 9.173229 25 C 4.905294 4.346993 7.245179 5.578936 5.080784 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120308 7.586616 2.481812 9.422034 8.958016 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441322 8.755230 3.761825 10.726021 10.116293 30 C 10.472345 9.980834 4.273641 11.795667 11.354928 31 C 11.817821 11.198606 5.702537 13.126726 12.563007 32 H 2.737932 3.852546 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621670 5.471772 5.749705 34 H 2.893094 4.124677 4.785617 4.170444 5.119591 35 H 4.558654 3.845912 4.093758 5.577871 4.996515 36 H 3.360823 3.004089 5.346320 4.142322 3.846125 37 H 4.537181 4.632408 4.297350 5.498526 5.576798 38 H 4.024717 2.906759 4.932450 5.080701 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153099 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702276 4.801587 7.094383 4.392816 5.368619 43 H 7.579190 8.339884 2.219944 8.920465 9.591682 44 H 5.792390 4.898230 7.949036 6.362536 5.538817 45 H 9.254314 9.553981 2.745192 10.622564 10.893553 46 H 7.358387 6.627589 2.668642 8.615039 7.987256 47 H 11.258210 11.187093 4.656342 12.625296 12.564219 48 H 9.781278 8.837843 4.629392 11.011237 10.165662 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073538 8.852810 0.000000 24 C 7.807989 2.539193 9.807577 0.000000 25 C 2.089958 7.664447 5.631890 7.932269 0.000000 26 C 8.857073 3.028821 11.109149 1.403415 9.055294 27 C 7.962197 3.776221 9.767652 1.402980 7.730293 28 C 9.890757 4.412160 12.213931 2.425587 9.875003 29 C 9.095118 4.958601 11.002263 2.426154 8.670719 30 C 10.003705 5.219998 12.171350 2.803583 9.704495 31 C 11.227630 6.625270 13.442003 4.232497 10.777974 32 H 4.949322 4.213000 4.839759 5.688345 6.038054 33 H 3.201250 3.825266 6.132860 4.645025 3.870572 34 H 2.647806 4.607902 5.110945 6.047212 4.137263 35 H 6.405305 4.866558 5.734301 4.896562 6.523022 36 H 6.152446 5.780684 4.321939 6.396366 6.579983 37 H 7.008546 4.632702 5.936067 5.357787 7.591882 38 H 3.678723 5.670398 5.129834 5.621455 3.142204 39 H 4.691803 7.284386 3.373665 7.428688 4.286343 40 H 5.045822 8.512332 2.162479 9.984706 6.327353 41 H 5.781861 9.438572 2.145062 9.846774 5.547305 42 H 1.081159 6.943683 5.168481 8.197918 3.149534 43 H 7.613172 1.080622 9.823963 2.948921 8.471218 44 H 3.135538 8.483211 6.223124 8.494795 1.081424 45 H 9.016659 2.732671 11.352781 2.165017 9.442283 46 H 7.353195 4.039887 8.862663 2.146716 7.013964 47 H 10.746639 5.072576 13.204203 3.408813 10.791528 48 H 9.416161 5.900275 11.155521 3.409577 8.763918 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140967 8.076900 7.520176 8.393514 33 H 5.727329 4.951706 6.827955 6.189552 7.032404 34 H 7.076072 6.504463 8.294657 7.811321 8.625092 35 H 6.233205 4.686452 7.173811 5.873131 7.024613 36 H 7.689877 6.364720 8.749179 7.605104 8.717526 37 H 6.515938 5.551645 7.614024 6.803228 7.744573 38 H 6.946685 5.273865 7.800530 6.349317 7.545188 39 H 8.816282 7.031293 9.703132 8.107487 9.392802 40 H 11.152204 10.244750 12.389578 11.576154 12.589713 41 H 11.226821 9.501250 12.161817 10.581833 11.873460 42 H 9.178218 8.513786 10.292390 9.702673 10.536468 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616589 8.142239 10.323978 8.960367 10.027079 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349498 3.256750 0.000000 34 H 9.985994 2.608695 1.779508 0.000000 35 H 8.266602 3.059483 4.256096 4.744455 0.000000 36 H 9.996931 2.498634 4.714383 4.530201 1.776285 37 H 9.054083 2.475975 4.852738 4.878190 1.774342 38 H 8.712007 4.034416 2.594931 3.459951 3.484897 39 H 10.541854 4.311104 4.529482 4.582909 3.539239 40 H 13.947519 4.494091 6.149526 4.651346 6.448842 41 H 13.018719 5.798431 6.603175 6.119732 5.557038 42 H 11.806643 4.913067 3.585197 2.548467 6.841001 43 H 6.636060 5.145942 4.666831 5.390125 5.922846 44 H 11.003014 6.969290 4.764968 5.189423 7.118214 45 H 4.581694 6.841628 5.921497 7.089560 6.700830 46 H 4.598290 5.573138 4.474252 6.004356 3.824974 47 H 2.675034 8.954894 7.711469 9.130709 8.194646 48 H 2.675932 8.049137 6.686469 8.339365 6.087663 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156928 4.701297 2.419882 0.000000 40 H 4.946961 6.144647 6.058695 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500048 4.299844 42 H 6.419383 7.185851 4.509528 5.359273 4.685728 43 H 6.815902 5.592976 6.665699 8.345520 9.351618 44 H 7.263752 8.337790 3.666704 4.672423 7.145981 45 H 8.002520 6.731853 7.467803 9.319664 11.188635 46 H 5.531371 4.935396 4.371985 6.015879 9.490354 47 H 9.736080 8.529778 8.827686 10.759603 13.291319 48 H 7.849321 7.213681 6.441254 8.084032 11.919378 41 42 43 44 45 41 H 0.000000 42 H 6.242437 0.000000 43 H 10.483952 7.607974 0.000000 44 H 5.816738 4.166479 9.292101 0.000000 45 H 11.664038 9.214933 2.259819 10.086335 0.000000 46 H 8.483738 7.969105 4.792885 7.401083 4.297256 47 H 13.212229 11.100667 4.707231 11.247435 2.453508 48 H 10.526885 10.113250 6.344816 8.934361 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740139 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892851522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2620. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1450 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 816 240. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000549 -0.000002807 -0.000001927 2 9 0.000000373 -0.000001850 -0.000000397 3 9 -0.000000308 0.000001222 0.000000240 4 8 -0.000000138 0.000001290 0.000000458 5 7 -0.000000047 -0.000000610 0.000002479 6 7 0.000000020 -0.000000525 -0.000001152 7 7 0.000000119 0.000000391 0.000003116 8 7 0.000000144 -0.000000852 0.000004630 9 7 -0.000000410 0.000001875 -0.000000511 10 6 -0.000000056 0.000000017 0.000000270 11 6 0.000000105 -0.000000284 -0.000001350 12 6 0.000000187 -0.000001113 0.000001065 13 6 -0.000000144 0.000000377 0.000000138 14 6 -0.000000125 0.000000876 -0.000002335 15 6 0.000000157 -0.000000561 -0.000001377 16 6 0.000000205 -0.000000649 -0.000000023 17 6 -0.000000301 0.000001703 0.000000494 18 6 0.000000257 -0.000000968 -0.000001337 19 6 -0.000000047 -0.000000341 -0.000000145 20 6 -0.000000437 0.000001946 0.000000502 21 6 0.000000092 -0.000001471 0.000003318 22 6 0.000000505 -0.000002205 -0.000001614 23 6 -0.000000055 0.000000951 0.000000294 24 6 0.000000111 -0.000000445 -0.000001226 25 6 -0.000000290 -0.000000025 0.000004455 26 6 0.000000305 -0.000001104 -0.000001508 27 6 -0.000000165 0.000000925 -0.000000811 28 6 0.000000054 -0.000000551 -0.000001333 29 6 -0.000000193 0.000001515 -0.000000511 30 6 -0.000000095 0.000000803 -0.000000890 31 6 -0.000000197 0.000001405 -0.000000690 32 1 0.000000261 -0.000001160 -0.000001634 33 1 0.000000164 -0.000001191 0.000001190 34 1 0.000000305 -0.000002003 0.000000861 35 1 -0.000000267 0.000001690 -0.000001989 36 1 -0.000000177 0.000001302 -0.000002292 37 1 -0.000000016 0.000000568 -0.000003374 38 1 -0.000000265 0.000001371 0.000001457 39 1 -0.000000463 0.000002452 0.000000691 40 1 0.000000252 -0.000001154 -0.000000249 41 1 -0.000000571 0.000002985 0.000000736 42 1 0.000000309 -0.000002404 0.000003121 43 1 0.000000655 -0.000003156 -0.000001862 44 1 -0.000000331 0.000001024 0.000005162 45 1 0.000000449 -0.000002191 -0.000001761 46 1 -0.000000259 0.000001492 -0.000000611 47 1 0.000000253 -0.000001126 -0.000001471 48 1 -0.000000473 0.000002567 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005162 RMS 0.000001400 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 0.000000049 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 1.00D-11 DEPred=-4.92D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.58408745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.784925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718937 2.571741 2 9 0 -3.568844 -1.114885 1.743973 3 9 0 -7.012110 -1.112381 -1.424097 4 8 0 -0.871093 0.270634 -1.266931 5 7 0 -2.118266 2.042417 0.710900 6 7 0 1.546824 -1.022796 0.238435 7 7 0 -1.809878 2.736470 -0.406712 8 7 0 -3.471596 3.764262 0.718475 9 7 0 8.643723 0.965814 -1.664679 10 6 0 -1.558203 -0.216458 -0.142138 11 6 0 -0.888698 -1.568564 0.262965 12 6 0 -1.428094 0.804233 1.013353 13 6 0 -3.036804 -0.461674 -0.473979 14 6 0 -0.805891 -2.525807 -0.929202 15 6 0 0.475542 -1.388857 0.874220 16 6 0 -3.968697 -0.894947 0.470480 17 6 0 -3.518003 -0.261943 -1.770237 18 6 0 2.648912 -0.973424 1.062965 19 6 0 -5.305003 -1.120582 0.183575 20 6 0 -4.850690 -0.475114 -2.109722 21 6 0 -3.110375 2.667013 1.365007 22 6 0 2.401550 -1.319422 2.369138 23 6 0 -5.723642 -0.901302 -1.120659 24 6 0 3.943678 -0.566211 0.497770 25 6 0 -2.651687 3.756997 -0.358205 26 6 0 5.123771 -0.594134 1.256833 27 6 0 4.009832 -0.135977 -0.835975 28 6 0 6.332516 -0.201095 0.706611 29 6 0 5.213800 0.258776 -1.397595 30 6 0 6.385050 0.229435 -0.627720 31 6 0 7.630026 0.635259 -1.199684 32 1 0 -1.532172 -2.011893 1.029105 33 1 0 -0.368571 1.026923 1.163437 34 1 0 -1.846981 0.412231 1.940035 35 1 0 -0.149318 -2.116060 -1.698036 36 1 0 -1.796401 -2.689579 -1.361312 37 1 0 -0.407152 -3.491235 -0.606843 38 1 0 -1.060920 1.227233 -1.329391 39 1 0 -2.812350 0.062990 -2.526410 40 1 0 -5.990985 -1.455133 0.952530 41 1 0 -5.211074 -0.316718 -3.119866 42 1 0 -3.525329 2.297347 2.292404 43 1 0 3.084629 -1.357209 3.205629 44 1 0 -2.664921 4.518224 -1.126213 45 1 0 5.105336 -0.931595 2.287839 46 1 0 3.098912 -0.115193 -1.423517 47 1 0 7.238913 -0.227584 1.301984 48 1 0 5.253847 0.591269 -2.429501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617015 4.273531 6.296786 0.000000 5 N 5.082202 3.624910 6.201667 2.933679 0.000000 6 N 2.562474 5.333403 8.719369 3.128165 4.801212 7 N 5.938607 4.748931 6.550721 2.775183 1.351247 8 N 7.163040 4.986700 6.395897 4.786427 2.190047 9 N 9.353605 12.848930 15.794995 9.548466 11.073520 10 C 3.865668 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095543 6.367923 2.392393 3.840790 12 C 3.678648 2.966416 6.387159 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419783 2.918582 14 C 3.914553 4.095176 6.384343 2.817516 5.028015 15 C 1.750722 4.145911 7.837322 3.025205 4.304434 16 C 5.229346 1.352789 3.591526 3.737958 3.479943 17 C 6.259275 3.616596 3.612733 2.746468 3.664067 18 C 2.538467 6.256538 9.976979 4.400742 5.652011 19 C 6.534989 2.334336 2.344971 4.868162 4.520833 20 C 7.403645 4.111375 2.355404 4.135653 4.664763 21 C 5.965196 3.828389 6.106263 4.205249 1.342482 22 C 1.712683 6.006518 10.151280 5.143877 5.872006 23 C 7.496051 3.590946 1.340439 4.994203 5.001883 24 C 3.979873 7.634923 11.136479 5.195816 6.602842 25 C 7.080368 5.384753 6.622708 4.018834 2.089811 26 C 4.705028 8.721814 12.439275 6.561677 7.726354 27 C 4.975407 8.065403 11.080725 4.916756 6.685194 28 C 6.079800 9.997403 13.544350 7.483942 8.743517 29 C 6.293331 9.428215 12.302587 6.086308 7.834943 30 C 6.767834 10.320471 13.487720 7.284360 8.796886 31 C 8.192770 11.710798 14.747771 8.509201 10.032927 32 H 2.768925 2.337453 6.070999 3.304352 4.108795 33 H 3.281901 3.894369 7.443693 2.594454 2.073030 34 H 3.417217 2.309835 6.349833 3.355152 2.059582 35 H 4.381182 4.954082 6.941205 2.530439 5.193521 36 H 4.784088 3.906918 5.449322 3.102896 5.175852 37 H 3.818368 4.601051 7.067695 3.847418 5.940174 38 H 5.212744 4.606601 6.395266 0.977250 2.438297 39 H 6.468845 4.493978 4.498285 2.323334 3.857468 40 H 6.936274 2.570782 2.609316 5.841026 5.223907 41 H 8.359243 5.195278 2.598546 4.755395 5.459464 42 H 5.871461 3.456299 6.131579 4.880717 2.132128 43 H 2.447495 6.816440 11.110285 6.188813 6.697107 44 H 8.014261 6.386468 7.119727 4.612986 3.131044 45 H 4.436514 8.693145 12.674527 7.056873 7.969436 46 H 4.904956 7.449251 10.160077 3.991782 6.035724 47 H 6.779534 10.853123 14.536370 8.521722 9.646714 48 H 7.116724 9.908012 12.424450 6.242537 8.143463 6 7 8 9 10 6 N 0.000000 7 N 5.080920 0.000000 8 N 6.952043 2.254708 0.000000 9 N 7.611989 10.676866 12.660635 0.000000 10 C 3.230512 2.975420 4.499762 10.382446 0.000000 11 C 2.496044 4.453129 5.942885 10.050171 1.562221 12 C 3.576125 2.428144 3.608964 10.423026 1.547222 13 C 4.672477 3.426076 4.412428 11.827518 1.535093 14 C 3.026168 5.382615 7.027502 10.100869 2.553142 15 C 1.298411 4.886947 6.492979 8.871847 2.558050 16 C 5.521881 4.314760 4.692210 12.926503 2.578009 17 C 5.501467 3.710441 4.733515 12.223997 2.548253 18 C 1.377274 5.983650 7.747577 6.865744 4.441293 19 C 6.852745 5.238434 5.244921 14.224487 3.868080 20 C 6.836811 4.739310 5.279480 13.578421 3.844316 21 C 6.047591 2.198888 1.323797 12.256912 3.604876 22 C 2.314830 6.472382 7.941182 7.775520 4.816915 23 C 7.397404 5.390794 5.497419 14.498388 4.333290 24 C 2.453697 6.695461 8.589993 5.395712 5.550000 25 C 6.389828 1.323809 1.353345 11.708282 4.126832 26 C 3.743719 7.869930 9.652242 4.833087 6.837290 27 C 2.829702 6.504172 8.579041 4.834629 5.611675 28 C 4.878240 8.727391 10.575671 3.510893 7.936250 29 C 4.214942 7.513513 9.602203 3.512208 6.903771 30 C 5.072153 8.572685 10.557496 2.592130 7.970563 31 C 6.467045 9.703385 11.692562 1.163215 9.288023 32 H 3.329218 4.968465 6.100969 10.939473 2.143846 33 H 2.953932 2.732268 4.161704 9.445815 2.160034 34 H 4.058652 3.303133 3.920165 11.106542 2.194103 35 H 2.796793 5.288859 7.173231 9.317545 2.830947 36 H 4.063805 5.509396 6.984543 11.065718 2.767571 37 H 3.259711 6.386862 7.986834 10.144094 3.502147 38 H 3.784315 1.920956 4.054828 9.713951 1.934194 39 H 5.275007 3.556061 4.966215 11.523857 2.708456 40 H 7.583892 6.074433 5.800361 15.062717 4.730980 41 H 7.579309 5.315195 5.866262 13.989920 4.713851 42 H 6.400694 3.228131 2.152203 12.865353 4.014449 43 H 3.358708 7.332354 8.683288 7.747249 5.836501 44 H 7.092529 2.103195 2.149897 11.865706 4.960892 45 H 4.107478 8.278617 9.903420 5.634071 7.128741 46 H 2.448429 5.767330 7.925268 5.654349 4.831243 47 H 5.844944 9.673980 11.445101 3.492675 8.914867 48 H 4.844079 7.654395 9.803621 3.495210 7.231077 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905101 3.073246 0.000000 15 C 1.505682 2.907375 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823892 4.489789 17 C 3.571332 3.640443 1.397044 3.631524 4.920517 18 C 3.675442 4.447977 5.911975 4.279519 2.220754 19 C 4.439677 4.407251 2.451788 4.843029 5.827835 20 C 4.745804 4.806713 2.442544 4.686082 6.173134 21 C 4.908203 2.534498 3.629871 6.126942 5.435968 22 C 3.914558 4.584129 6.196348 4.756268 2.439079 23 C 5.073100 5.090638 2.798316 5.182658 6.530478 24 C 4.940821 5.567753 7.048571 5.332417 3.584192 25 C 5.644075 3.478099 4.237795 6.573174 6.146401 26 C 6.171473 6.703853 8.343155 6.608404 4.731174 27 C 5.220688 5.820228 7.063441 5.376911 4.121369 28 C 7.362930 7.831466 9.447002 7.683556 5.978547 29 C 6.583094 7.086957 8.333342 6.649059 5.506990 30 C 7.545432 8.004295 9.448418 7.706613 6.308485 31 C 8.919913 9.326072 10.747612 9.012779 7.719117 32 H 1.094335 2.818093 2.631797 2.150943 2.107861 33 H 2.796057 1.093026 3.466485 4.146357 2.575298 34 H 2.766662 1.089895 2.829638 4.236561 3.126338 35 H 2.166094 4.185094 3.545826 1.090911 2.745137 36 H 2.172297 4.240448 2.699911 1.093000 3.442558 37 H 2.164513 4.703021 4.013847 1.093143 2.718951 38 H 3.222072 2.408775 2.736468 3.782922 3.749740 39 H 3.760721 3.872406 2.130287 3.644011 4.947967 40 H 5.149922 5.091995 3.427693 5.618937 6.467341 41 H 5.629707 5.714102 3.427708 5.393025 7.031345 42 H 5.100560 2.874675 3.937477 6.406005 5.621949 43 H 4.948866 5.462836 7.198155 5.796430 3.499115 44 H 6.491054 4.461078 5.036178 7.287879 6.982682 45 H 6.358796 6.879180 8.610627 6.916175 4.862345 46 H 4.567007 5.222784 6.218415 4.615506 3.712666 47 H 8.302762 8.732982 10.430686 8.659036 6.875662 48 H 7.045929 7.519769 8.582986 6.977642 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644542 6.823788 0.000000 19 C 1.385258 2.783524 8.003733 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771532 4.309838 6.820073 4.534098 4.997540 22 C 6.660715 7.300260 1.373678 8.012938 8.565514 23 C 2.368881 2.386540 8.652923 1.387216 1.386336 24 C 7.919248 7.804686 1.470268 9.270606 9.173234 25 C 4.905285 4.346978 7.245202 5.578923 5.080767 26 C 9.131364 9.162629 2.511249 10.497064 10.527950 27 C 8.120332 7.586634 2.481812 9.422053 8.958030 28 C 10.327255 10.157323 3.780532 11.685499 11.535637 29 C 9.441347 8.755250 3.761825 10.726041 10.116308 30 C 10.472362 9.980845 4.273642 11.795681 11.354936 31 C 11.817840 11.198618 5.702538 13.126742 12.563016 32 H 2.737934 3.852553 4.308251 3.967821 4.819386 33 H 4.139406 4.492944 3.621696 5.471770 5.749703 34 H 2.893093 4.124676 4.785639 4.170442 5.119588 35 H 4.558644 3.845907 4.093755 5.577860 4.996507 36 H 3.360809 3.004089 5.346317 4.142308 3.846122 37 H 4.537173 4.632409 4.297343 5.498518 5.576797 38 H 4.024718 2.906759 4.932455 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654020 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702259 4.801570 7.094414 4.392794 5.368598 43 H 7.579191 8.339880 2.219944 8.920467 9.591681 44 H 5.792382 4.898216 7.949057 6.362524 5.538800 45 H 9.254307 9.553973 2.745193 10.622561 10.893547 46 H 7.358420 6.627618 2.668643 8.615065 7.987277 47 H 11.258210 11.187090 4.656342 12.625297 12.564216 48 H 9.781311 8.837870 4.629392 11.011263 10.165682 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073517 8.852811 0.000000 24 C 7.808041 2.539194 9.807583 0.000000 25 C 2.089957 7.664440 5.631873 7.932318 0.000000 26 C 8.857085 3.028821 11.109149 1.403415 9.055299 27 C 7.962313 3.776223 9.767666 1.402980 7.730418 28 C 9.890790 4.412160 12.213933 2.425587 9.875031 29 C 9.095245 4.958603 11.002278 2.426154 8.670858 30 C 10.003792 5.220000 12.171360 2.803583 9.704585 31 C 11.227728 6.625272 13.442013 4.232498 10.778078 32 H 4.949315 4.213001 4.839764 5.688344 6.038049 33 H 3.201253 3.825260 6.132857 4.645070 3.870571 34 H 2.647804 4.607902 5.110942 6.047248 4.137261 35 H 6.405301 4.866566 5.734291 4.896552 6.523021 36 H 6.152432 5.780690 4.321929 6.396357 6.579976 37 H 7.008540 4.632714 5.936062 5.357766 7.591880 38 H 3.678725 5.670385 5.129835 5.621473 3.142204 39 H 4.691789 7.284381 3.373665 7.428693 4.286329 40 H 5.045804 8.512334 2.162480 9.984715 6.327341 41 H 5.781840 9.438571 2.145062 9.846777 5.547286 42 H 1.081159 6.943688 5.168456 8.197972 3.149533 43 H 7.613168 1.080622 9.823964 2.948923 8.471207 44 H 3.135537 8.483202 6.223108 8.494844 1.081424 45 H 9.016624 2.732669 11.352777 2.165018 9.442238 46 H 7.353352 4.039891 8.862684 2.146716 7.014139 47 H 10.746648 5.072575 13.204202 3.408813 10.791529 48 H 9.416327 5.900278 11.155541 3.409577 8.764107 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140961 8.076901 7.520170 8.393512 33 H 5.727335 4.951808 6.827978 6.189653 7.032470 34 H 7.076081 6.504539 8.294678 7.811399 8.625145 35 H 6.233216 4.686407 7.173814 5.873087 7.024592 36 H 7.689886 6.364684 8.749180 7.605066 8.717507 37 H 6.515949 5.551577 7.614021 6.803160 7.744536 38 H 6.946678 5.273930 7.800534 6.349384 7.545225 39 H 8.816278 7.031311 9.703131 8.107506 9.392811 40 H 11.152207 10.244768 12.389584 11.576174 12.589727 41 H 11.226819 9.501260 12.161816 10.581844 11.873465 42 H 9.178235 8.513899 10.292428 9.702796 10.536556 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616592 8.142368 10.324005 8.960513 10.027173 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793916 0.000000 33 H 8.349568 3.256749 0.000000 34 H 9.986052 2.608692 1.779508 0.000000 35 H 8.266578 3.059483 4.256106 4.744457 0.000000 36 H 9.996909 2.498633 4.714386 4.530196 1.776284 37 H 9.054040 2.475975 4.852745 4.878191 1.774341 38 H 8.712049 4.034418 2.594931 3.459953 3.484900 39 H 10.541865 4.311111 4.529481 4.582907 3.539237 40 H 13.947534 4.494091 6.149523 4.651343 6.448829 41 H 13.018725 5.798439 6.603173 6.119729 5.557032 42 H 11.806742 4.913059 3.585201 2.548466 6.840996 43 H 6.636064 5.145942 4.666821 5.390122 5.922854 44 H 11.003124 6.969286 4.764967 5.189421 7.118214 45 H 4.581693 6.841635 5.921463 7.089538 6.700862 46 H 4.598290 5.573130 4.474394 6.004458 3.824897 47 H 2.675035 8.954896 7.711472 9.130714 8.194659 48 H 2.675932 8.049128 6.686597 8.339464 6.087599 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985394 4.818033 0.000000 39 H 3.156935 4.701301 2.419881 0.000000 40 H 4.946945 6.144636 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500049 4.299845 42 H 6.419366 7.185844 4.509530 5.359259 4.685705 43 H 6.815909 5.592991 6.665683 8.345514 9.351621 44 H 7.263747 8.337788 3.666704 4.672408 7.145970 45 H 8.002548 6.731899 7.467771 9.319654 11.188632 46 H 5.531313 4.935292 4.372090 6.015908 9.490378 47 H 9.736091 8.529792 8.827676 10.759597 13.291321 48 H 7.849266 7.213587 6.441349 8.084059 11.919402 41 42 43 44 45 41 H 0.000000 42 H 6.242414 0.000000 43 H 10.483950 7.607976 0.000000 44 H 5.816718 4.166479 9.292088 0.000000 45 H 11.664033 9.214904 2.259810 10.086286 0.000000 46 H 8.483754 7.969253 4.792891 7.401264 4.297257 47 H 13.212225 11.100681 4.707228 11.247434 2.453507 48 H 10.526900 10.113408 6.344822 8.934563 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740150 0.0625197 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3884301890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1635 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000002219 -0.000001491 2 9 0.000000316 -0.000001932 -0.000000361 3 9 -0.000000112 0.000001218 0.000000305 4 8 -0.000000491 0.000001250 0.000000688 5 7 0.000000663 -0.000001136 0.000002199 6 7 0.000000285 0.000000382 -0.000001330 7 7 -0.000001027 0.000000187 0.000003848 8 7 -0.000000415 -0.000000298 0.000004135 9 7 -0.000000052 0.000002000 -0.000000637 10 6 0.000000051 0.000000261 -0.000000052 11 6 0.000000022 -0.000000313 -0.000001307 12 6 0.000000010 -0.000000847 0.000001379 13 6 0.000000058 0.000000314 0.000000293 14 6 -0.000000051 0.000000922 -0.000002253 15 6 0.000000191 -0.000001539 -0.000001479 16 6 0.000000028 -0.000000523 -0.000000204 17 6 -0.000000344 0.000001603 0.000000469 18 6 0.000000222 -0.000001131 -0.000001341 19 6 0.000000267 -0.000000385 0.000000138 20 6 -0.000000240 0.000002034 0.000000492 21 6 0.000000629 -0.000001918 0.000003491 22 6 0.000000466 -0.000002573 -0.000001985 23 6 -0.000000436 0.000000956 0.000000081 24 6 0.000000020 -0.000000373 -0.000001240 25 6 0.000000319 0.000000605 0.000004054 26 6 0.000000088 -0.000001235 -0.000001413 27 6 -0.000000062 0.000000944 -0.000000662 28 6 0.000000360 -0.000000547 -0.000001281 29 6 -0.000000383 0.000001571 -0.000000767 30 6 -0.000000082 0.000000797 -0.000000848 31 6 -0.000000640 0.000001285 -0.000000518 32 1 0.000000218 -0.000001008 -0.000001698 33 1 0.000000178 -0.000001265 0.000001200 34 1 0.000000452 -0.000002103 0.000000840 35 1 -0.000000220 0.000001692 -0.000002090 36 1 -0.000000178 0.000001300 -0.000002303 37 1 0.000000004 0.000000580 -0.000003335 38 1 -0.000000254 0.000001020 0.000001631 39 1 -0.000000493 0.000002441 0.000000649 40 1 0.000000140 -0.000001143 -0.000000303 41 1 -0.000000556 0.000002975 0.000000747 42 1 0.000000353 -0.000002529 0.000003135 43 1 0.000000550 -0.000003202 -0.000001863 44 1 -0.000000380 0.000001102 0.000005146 45 1 0.000000466 -0.000002193 -0.000001847 46 1 -0.000000235 0.000001529 -0.000000573 47 1 0.000000214 -0.000001152 -0.000001507 48 1 -0.000000447 0.000002596 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000883 RMS 0.000000120 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= 1.14D-11 DEPred=-1.78D-11 R=-6.37D-01 Trust test=-6.37D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.98297113D-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: 0.28474 0.71526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 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A36 1.98156 0.00000 0.00000 -0.00000 0.00000 1.98156 A37 2.10876 -0.00000 -0.00000 0.00000 -0.00000 2.10876 A38 2.19251 -0.00000 -0.00000 0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 0.00000 2.08303 A40 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 A41 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 0.00000 2.05537 A44 2.09332 -0.00000 -0.00000 0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 -0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A47 2.20665 -0.00000 -0.00000 0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 -0.00000 0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 -0.00000 0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 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2.07310 -0.00000 -0.00000 0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 0.00000 2.09998 A75 2.09158 -0.00000 -0.00000 0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 -0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 -0.00000 -0.00000 0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A80 2.09198 0.00000 -0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A82 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A84 3.14108 -0.00000 -0.00000 0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 -0.00001 0.00000 -0.00001 0.00663 D2 3.12085 -0.00000 -0.00000 -0.00000 -0.00000 3.12084 D3 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00421 D4 3.13372 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 -0.00000 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0.00000 -0.00000 0.00000 3.14087 D98 -0.00240 -0.00000 0.00000 -0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00001 -0.00000 0.00001 0.01134 D103 0.00402 -0.00000 0.00000 -0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00001 -0.00000 0.00000 -3.13082 D105 3.13781 -0.00000 -0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 -0.00000 0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.442440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718971 2.571739 2 9 0 -3.568842 -1.114865 1.743984 3 9 0 -7.012120 -1.112372 -1.424072 4 8 0 -0.871095 0.270604 -1.266946 5 7 0 -2.118240 2.042418 0.710874 6 7 0 1.546816 -1.022801 0.238439 7 7 0 -1.809853 2.736455 -0.406748 8 7 0 -3.471547 3.764281 0.718442 9 7 0 8.643698 0.965886 -1.664655 10 6 0 -1.558201 -0.216472 -0.142144 11 6 0 -0.888705 -1.568578 0.262970 12 6 0 -1.428079 0.804229 1.013336 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805903 -2.525831 -0.929190 15 6 0 0.475536 -1.388874 0.874223 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518008 -0.261962 -1.770235 18 6 0 2.648906 -0.973439 1.062966 19 6 0 -5.305007 -1.120566 0.183593 20 6 0 -4.850698 -0.475127 -2.109713 21 6 0 -3.110335 2.667034 1.364983 22 6 0 2.401548 -1.319455 2.369135 23 6 0 -5.723650 -0.901297 -1.120642 24 6 0 3.943668 -0.566211 0.497774 25 6 0 -2.651647 3.756995 -0.358245 26 6 0 5.123771 -0.594185 1.256820 27 6 0 4.009809 -0.135911 -0.835950 28 6 0 6.332513 -0.201127 0.706603 29 6 0 5.213773 0.258861 -1.397566 30 6 0 6.385033 0.229471 -0.627707 31 6 0 7.630004 0.635314 -1.199665 32 1 0 -1.532182 -2.011897 1.029113 33 1 0 -0.368553 1.026910 1.163414 34 1 0 -1.846965 0.412240 1.940024 35 1 0 -0.149327 -2.116094 -1.698027 36 1 0 -1.796413 -2.689601 -1.361300 37 1 0 -0.407169 -3.491259 -0.606823 38 1 0 -1.060914 1.227204 -1.329413 39 1 0 -2.812356 0.062958 -2.526414 40 1 0 -5.990990 -1.455104 0.952554 41 1 0 -5.211084 -0.316740 -3.119857 42 1 0 -3.525286 2.297382 2.292387 43 1 0 3.084629 -1.357247 3.205625 44 1 0 -2.664876 4.518214 -1.126261 45 1 0 5.105346 -0.931702 2.287809 46 1 0 3.098882 -0.115089 -1.423479 47 1 0 7.238917 -0.227655 1.301963 48 1 0 5.253810 0.591407 -2.429454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617028 4.273531 6.296785 0.000000 5 N 5.082221 3.624914 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128158 4.801186 7 N 5.938627 4.748933 6.550725 2.775181 1.351247 8 N 7.163060 4.986709 6.395917 4.786428 2.190048 9 N 9.353604 12.848911 15.794989 9.548449 11.073453 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678666 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914543 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145909 7.837321 3.025209 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479948 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400742 5.651994 19 C 6.534990 2.334336 2.344971 4.868161 4.520838 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965215 3.828398 6.106280 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872010 23 C 7.496052 3.590946 1.340439 4.994202 5.001889 24 C 3.979873 7.634912 11.136475 5.195810 6.602809 25 C 7.080388 5.384760 6.622722 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561682 7.726348 27 C 4.975406 8.065381 11.080717 4.916730 6.685115 28 C 6.079799 9.997395 13.544348 7.483942 8.743496 29 C 6.293330 9.428192 12.302579 6.086281 7.834859 30 C 6.767832 10.320455 13.487714 7.284347 8.796830 31 C 8.192769 11.710780 14.747764 8.509185 10.032864 32 H 2.768924 2.337455 6.070995 3.304351 4.108797 33 H 3.281922 3.894370 7.443695 2.594455 2.073030 34 H 3.417233 2.309836 6.349835 3.355151 2.059583 35 H 4.381173 4.954088 6.941213 2.530436 5.193519 36 H 4.784080 3.906929 5.449330 3.102890 5.175855 37 H 3.818350 4.601057 7.067700 3.847415 5.940174 38 H 5.212760 4.606600 6.395266 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871477 3.456309 6.131598 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188824 6.697115 44 H 8.014282 6.386473 7.119741 4.612985 3.131045 45 H 4.436513 8.693149 12.674528 7.056888 7.969460 46 H 4.904954 7.449223 10.160065 3.991738 6.035615 47 H 6.779533 10.853119 14.536370 8.521728 9.646710 48 H 7.116723 9.907984 12.424439 6.242499 8.143354 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952015 2.254707 0.000000 9 N 7.611989 10.676796 12.660542 0.000000 10 C 3.230502 2.975420 4.499766 10.382426 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576102 2.428145 3.608965 10.422978 1.547222 13 C 4.672470 3.426078 4.412438 11.827504 1.535093 14 C 3.026176 5.382612 7.027507 10.100889 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521875 4.314762 4.692222 12.926487 2.578010 17 C 5.501463 3.710444 4.733529 12.223988 2.548253 18 C 1.377274 5.983636 7.747556 6.865744 4.441288 19 C 6.852740 5.238436 5.244937 14.224475 3.868080 20 C 6.836808 4.739313 5.279498 13.578414 3.844316 21 C 6.047564 2.198887 1.323798 12.256831 3.604880 22 C 2.314830 6.472390 7.941184 7.775518 4.816919 23 C 7.397401 5.390797 5.497437 14.498380 4.333290 24 C 2.453697 6.695429 8.589952 5.395712 5.549990 25 C 6.389802 1.323809 1.353345 11.708194 4.126834 26 C 3.743717 7.869927 9.652231 4.833087 6.837289 27 C 2.829703 6.504088 8.578946 4.834629 5.611649 28 C 4.878239 8.727374 10.575641 3.510892 7.936245 29 C 4.214943 7.513422 9.602096 3.512208 6.903743 30 C 5.072153 8.572627 10.557422 2.592130 7.970546 31 C 6.467045 9.703319 11.692476 1.163215 9.288004 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953901 2.732270 4.161703 9.445759 2.160033 34 H 4.058631 3.303134 3.920167 11.106496 2.194103 35 H 2.796800 5.288854 7.173233 9.317565 2.830948 36 H 4.063812 5.509395 6.984554 11.065737 2.767571 37 H 3.259726 6.386860 7.986839 10.144129 3.502147 38 H 3.784301 1.920953 4.054827 9.713917 1.934194 39 H 5.275004 3.556063 4.966227 11.523849 2.708455 40 H 7.583888 6.074436 5.800377 15.062705 4.730981 41 H 7.579307 5.315198 5.866281 13.989916 4.713850 42 H 6.400667 3.228130 2.152204 12.865273 4.014452 43 H 3.358708 7.332366 8.683293 7.747246 5.836506 44 H 7.092503 2.103195 2.149898 11.865612 4.960894 45 H 4.107475 8.278646 9.903447 5.634071 7.128751 46 H 2.448432 5.767211 7.925142 5.654349 4.831203 47 H 5.844943 9.673979 11.445091 3.492674 8.914868 48 H 4.844081 7.654273 9.803481 3.495211 7.231041 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447962 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629881 6.126947 5.435965 22 C 3.914558 4.584133 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567727 7.048563 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171471 6.703848 8.343154 6.608398 4.731173 27 C 5.220690 5.820168 7.063422 5.376941 4.121370 28 C 7.362929 7.831450 9.446999 7.683557 5.978546 29 C 6.583096 7.086895 8.333322 6.649089 5.506991 30 C 7.545432 8.004254 9.448405 7.706629 6.308485 31 C 8.919913 9.326027 10.747598 9.012798 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736468 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937487 6.406012 5.621944 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491054 4.461079 5.036185 7.287879 6.982680 45 H 6.358792 6.879199 8.610633 6.916154 4.862342 46 H 4.567011 5.222699 6.218388 4.615554 3.712668 47 H 8.302760 8.732979 10.430686 8.659029 6.875661 48 H 7.045933 7.519690 8.582960 6.977685 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771544 4.309850 6.820052 4.534113 4.997554 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173231 25 C 4.905293 4.346989 7.245184 5.578934 5.080780 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120314 7.586621 2.481812 9.422039 8.958020 28 C 10.327249 10.157322 3.780532 11.685494 11.535637 29 C 9.441328 8.755236 3.761825 10.726026 10.116297 30 C 10.472349 9.980837 4.273641 11.795670 11.354930 31 C 11.817826 11.198609 5.702537 13.126730 12.563009 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621676 5.471771 5.749704 34 H 2.893093 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845912 4.093757 5.577868 4.996513 36 H 3.360819 3.004089 5.346319 4.142318 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576798 38 H 4.024718 2.906760 4.932451 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702272 4.801582 7.094391 4.392811 5.368613 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792390 4.898226 7.949040 6.362535 5.538813 45 H 9.254311 9.553979 2.745192 10.622563 10.893551 46 H 7.358395 6.627597 2.668642 8.615046 7.987262 47 H 11.258209 11.187092 4.656342 12.625295 12.564218 48 H 9.781287 8.837851 4.629392 11.011243 10.165668 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.808001 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631886 7.932279 0.000000 26 C 8.857073 3.028821 11.109149 1.403415 9.055292 27 C 7.962227 3.776221 9.767656 1.402980 7.730324 28 C 9.890763 4.412160 12.213931 2.425587 9.875006 29 C 9.095150 4.958601 11.002267 2.426154 8.670753 30 C 10.003726 5.219998 12.171352 2.803583 9.704515 31 C 11.227653 6.625271 13.442005 4.232498 10.777997 32 H 4.949321 4.213000 4.839761 5.688345 6.038053 33 H 3.201251 3.825265 6.132859 4.645036 3.870572 34 H 2.647805 4.607903 5.110943 6.047221 4.137262 35 H 6.405304 4.866560 5.734299 4.896559 6.523020 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008545 4.632705 5.936066 5.357782 7.591881 38 H 3.678724 5.670395 5.129835 5.621459 3.142203 39 H 4.691798 7.284385 3.373665 7.428690 4.286338 40 H 5.045819 8.512332 2.162479 9.984708 6.327352 41 H 5.781854 9.438572 2.145062 9.846775 5.547300 42 H 1.081159 6.943685 5.168474 8.197931 3.149534 43 H 7.613172 1.080622 9.823964 2.948922 8.471216 44 H 3.135537 8.483209 6.223121 8.494806 1.081424 45 H 9.016647 2.732670 11.352780 2.165017 9.442267 46 H 7.353237 4.039888 8.862669 2.146716 7.014010 47 H 10.746638 5.072575 13.204202 3.408813 10.791524 48 H 9.416204 5.900275 11.155527 3.409577 8.763966 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140965 8.076901 7.520174 8.393514 33 H 5.727328 4.951733 6.827959 6.189578 7.032421 34 H 7.076074 6.504484 8.294661 7.811342 8.625105 35 H 6.233209 4.686440 7.173813 5.873120 7.024608 36 H 7.689880 6.364710 8.749180 7.605094 8.717522 37 H 6.515942 5.551627 7.614025 6.803210 7.744564 38 H 6.946682 5.273881 7.800529 6.349334 7.545196 39 H 8.816281 7.031299 9.703132 8.107492 9.392805 40 H 11.152204 10.244755 12.389579 11.576159 12.589716 41 H 11.226821 9.501253 12.161817 10.581836 11.873461 42 H 9.178221 8.513816 10.292398 9.702705 10.536490 43 H 2.922020 4.322261 4.257989 5.323009 5.301393 44 H 9.616585 8.142271 10.323980 8.960403 10.027099 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349515 3.256750 0.000000 34 H 9.986008 2.608695 1.779508 0.000000 35 H 8.266596 3.059483 4.256099 4.744456 0.000000 36 H 9.996926 2.498634 4.714384 4.530199 1.776284 37 H 9.054072 2.475975 4.852740 4.878191 1.774342 38 H 8.712016 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311106 4.529482 4.582908 3.539239 40 H 13.947522 4.494090 6.149525 4.651345 6.448838 41 H 13.018721 5.798434 6.603175 6.119731 5.557037 42 H 11.806667 4.913066 3.585198 2.548467 6.841000 43 H 6.636061 5.145942 4.666829 5.390126 5.922848 44 H 11.003038 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921485 7.089553 6.700840 46 H 4.598290 5.573136 4.474291 6.004384 3.824952 47 H 2.675034 8.954895 7.711467 9.130709 8.194650 48 H 2.675931 8.049134 6.686503 8.339391 6.087646 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946957 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500048 4.299844 42 H 6.419379 7.185850 4.509528 5.359269 4.685723 43 H 6.815903 5.592980 6.665695 8.345519 9.351618 44 H 7.263750 8.337789 3.666703 4.672418 7.145980 45 H 8.002529 6.731868 7.467793 9.319661 11.188633 46 H 5.531355 4.935367 4.372013 6.015887 9.490360 47 H 9.736084 8.529784 8.827681 10.759601 13.291319 48 H 7.849306 7.213656 6.441278 8.084039 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483952 7.607976 0.000000 44 H 5.816733 4.166479 9.292098 0.000000 45 H 11.664037 9.214923 2.259816 10.086317 0.000000 46 H 8.483743 7.969145 4.792887 7.401131 4.297256 47 H 13.212228 11.100668 4.707230 11.247429 2.453508 48 H 10.526889 10.113291 6.344818 8.934412 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890624369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2416 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3556. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2854 872. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000509 -0.000002588 -0.000001783 2 9 0.000000354 -0.000001887 -0.000000370 3 9 -0.000000246 0.000001217 0.000000254 4 8 -0.000000219 0.000001188 0.000000510 5 7 -0.000000124 -0.000000713 0.000002720 6 7 -0.000000020 -0.000000245 -0.000001247 7 7 -0.000000004 0.000000327 0.000003045 8 7 0.000000050 -0.000001081 0.000004720 9 7 -0.000000374 0.000001875 -0.000000517 10 6 -0.000000065 0.000000043 0.000000193 11 6 0.000000109 -0.000000346 -0.000001337 12 6 0.000000206 -0.000001142 0.000001162 13 6 -0.000000108 0.000000388 0.000000158 14 6 -0.000000102 0.000000899 -0.000002316 15 6 0.000000268 -0.000000865 -0.000001417 16 6 0.000000126 -0.000000587 -0.000000119 17 6 -0.000000279 0.000001666 0.000000526 18 6 0.000000195 -0.000001017 -0.000001450 19 6 0.000000068 -0.000000357 -0.000000071 20 6 -0.000000362 0.000001981 0.000000499 21 6 0.000000126 -0.000001404 0.000003333 22 6 0.000000435 -0.000002373 -0.000001585 23 6 -0.000000169 0.000000940 0.000000296 24 6 0.000000157 -0.000000408 -0.000001182 25 6 -0.000000188 0.000000339 0.000004329 26 6 0.000000331 -0.000001128 -0.000001430 27 6 -0.000000155 0.000000951 -0.000000874 28 6 0.000000119 -0.000000522 -0.000001380 29 6 -0.000000136 0.000001531 -0.000000571 30 6 -0.000000077 0.000000797 -0.000000871 31 6 -0.000000315 0.000001386 -0.000000648 32 1 0.000000256 -0.000001096 -0.000001664 33 1 0.000000204 -0.000001198 0.000001195 34 1 0.000000352 -0.000002021 0.000000824 35 1 -0.000000260 0.000001683 -0.000002011 36 1 -0.000000166 0.000001305 -0.000002287 37 1 -0.000000019 0.000000593 -0.000003363 38 1 -0.000000297 0.000001341 0.000001532 39 1 -0.000000475 0.000002456 0.000000668 40 1 0.000000228 -0.000001151 -0.000000276 41 1 -0.000000577 0.000002988 0.000000717 42 1 0.000000413 -0.000002395 0.000002950 43 1 0.000000659 -0.000003170 -0.000001826 44 1 -0.000000327 0.000001063 0.000005115 45 1 0.000000436 -0.000002177 -0.000001788 46 1 -0.000000284 0.000001486 -0.000000608 47 1 0.000000227 -0.000001127 -0.000001472 48 1 -0.000000482 0.000002555 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005115 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000037 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -5.73D-11 DEPred=-5.44D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.99286264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71003 0.28997 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 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 0.00000 1.89106 A36 1.98156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.936289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718962 2.571739 2 9 0 -3.568843 -1.114870 1.743981 3 9 0 -7.012117 -1.112375 -1.424079 4 8 0 -0.871095 0.270612 -1.266942 5 7 0 -2.118246 2.042418 0.710881 6 7 0 1.546818 -1.022799 0.238438 7 7 0 -1.809859 2.736459 -0.406738 8 7 0 -3.471558 3.764277 0.718452 9 7 0 8.643705 0.965867 -1.664661 10 6 0 -1.558202 -0.216469 -0.142142 11 6 0 -0.888704 -1.568575 0.262968 12 6 0 -1.428083 0.804230 1.013341 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805900 -2.525824 -0.929194 15 6 0 0.475537 -1.388870 0.874222 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518007 -0.261957 -1.770235 18 6 0 2.648907 -0.973435 1.062965 19 6 0 -5.305006 -1.120570 0.183588 20 6 0 -4.850696 -0.475124 -2.109716 21 6 0 -3.110344 2.667029 1.364990 22 6 0 2.401548 -1.319447 2.369135 23 6 0 -5.723648 -0.901299 -1.120647 24 6 0 3.943671 -0.566211 0.497773 25 6 0 -2.651656 3.756996 -0.358233 26 6 0 5.123770 -0.594169 1.256824 27 6 0 4.009816 -0.135930 -0.835957 28 6 0 6.332513 -0.201116 0.706605 29 6 0 5.213781 0.258837 -1.397574 30 6 0 6.385037 0.229462 -0.627710 31 6 0 7.630009 0.635300 -1.199670 32 1 0 -1.532180 -2.011896 1.029110 33 1 0 -0.368557 1.026913 1.163419 34 1 0 -1.846969 0.412237 1.940027 35 1 0 -0.149325 -2.116085 -1.698030 36 1 0 -1.796410 -2.689595 -1.361303 37 1 0 -0.407164 -3.491253 -0.606829 38 1 0 -1.060916 1.227212 -1.329407 39 1 0 -2.812355 0.062966 -2.526413 40 1 0 -5.990989 -1.455112 0.952548 41 1 0 -5.211081 -0.316734 -3.119860 42 1 0 -3.525295 2.297373 2.292392 43 1 0 3.084629 -1.357239 3.205625 44 1 0 -2.664887 4.518218 -1.126247 45 1 0 5.105342 -0.931670 2.287818 46 1 0 3.098890 -0.115119 -1.423490 47 1 0 7.238915 -0.227633 1.301969 48 1 0 5.253820 0.591368 -2.429468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719366 3.128159 4.801192 7 N 5.938622 4.748932 6.550724 2.775181 1.351247 8 N 7.163054 4.986707 6.395914 4.786428 2.190048 9 N 9.353604 12.848916 15.794990 9.548454 11.073470 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256533 9.976977 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828396 6.106278 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143884 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634915 11.136476 5.195812 6.602817 25 C 7.080382 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721811 12.439274 6.561680 7.726347 27 C 4.975406 8.065387 11.080719 4.916738 6.685136 28 C 6.079799 9.997397 13.544348 7.483942 8.743500 29 C 6.293331 9.428198 12.302581 6.086289 7.834881 30 C 6.767833 10.320459 13.487715 7.284351 8.796844 31 C 8.192769 11.710785 14.747766 8.509189 10.032879 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281916 3.894370 7.443695 2.594454 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941210 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102892 5.175855 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456307 6.131596 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188821 6.697113 44 H 8.014276 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693147 12.674528 7.056883 7.969451 46 H 4.904955 7.449231 10.160068 3.991751 6.035645 47 H 6.779533 10.853120 14.536369 8.521726 9.646708 48 H 7.116723 9.907992 12.424442 6.242510 8.143383 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676814 12.660566 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422990 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026174 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578009 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852741 5.238436 5.244934 14.224478 3.868080 20 C 6.836808 4.739312 5.279495 13.578416 3.844315 21 C 6.047570 2.198887 1.323798 12.256851 3.604879 22 C 2.314830 6.472388 7.941183 7.775519 4.816918 23 C 7.397401 5.390797 5.497434 14.498382 4.333290 24 C 2.453697 6.695437 8.589962 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708216 4.126834 26 C 3.743718 7.869926 9.652231 4.833087 6.837289 27 C 2.829703 6.504111 8.578972 4.834629 5.611656 28 C 4.878240 8.727377 10.575646 3.510892 7.936246 29 C 4.214943 7.513447 9.602124 3.512208 6.903751 30 C 5.072153 8.572642 10.557440 2.592130 7.970551 31 C 6.467045 9.703336 11.692497 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953907 2.732269 4.161703 9.445773 2.160033 34 H 4.058635 3.303134 3.920167 11.106507 2.194103 35 H 2.796799 5.288855 7.173233 9.317559 2.830947 36 H 4.063810 5.509396 6.984552 11.065732 2.767572 37 H 3.259722 6.386860 7.986838 10.144119 3.502147 38 H 3.784304 1.920953 4.054827 9.713926 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074436 5.800374 15.062708 4.730981 41 H 7.579306 5.315198 5.866278 13.989916 4.713850 42 H 6.400672 3.228130 2.152204 12.865292 4.014451 43 H 3.358708 7.332363 8.683291 7.747247 5.836505 44 H 7.092509 2.103195 2.149898 11.865636 4.960894 45 H 4.107476 8.278636 9.903436 5.634070 7.128747 46 H 2.448431 5.767244 7.925177 5.654349 4.831214 47 H 5.844943 9.673978 11.445090 3.492674 8.914867 48 H 4.844081 7.654307 9.803519 3.495211 7.231051 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171471 6.703848 8.343154 6.608400 4.731173 27 C 5.220689 5.820184 7.063428 5.376933 4.121370 28 C 7.362929 7.831453 9.446999 7.683557 5.978547 29 C 6.583096 7.086911 8.333328 6.649081 5.506991 30 C 7.545432 8.004264 9.448409 7.706625 6.308485 31 C 8.919913 9.326038 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879192 8.610631 6.916160 4.862343 46 H 4.567010 5.222723 6.218395 4.615541 3.712668 47 H 8.302761 8.732978 10.430685 8.659031 6.875661 48 H 7.045932 7.519712 8.582967 6.977673 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820056 4.534111 4.997552 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270601 9.173231 25 C 4.905292 4.346987 7.245188 5.578932 5.080778 26 C 9.131362 9.162629 2.511249 10.497062 10.527950 27 C 8.120319 7.586625 2.481812 9.422043 8.958023 28 C 10.327251 10.157322 3.780532 11.685495 11.535636 29 C 9.441334 8.755240 3.761825 10.726030 10.116300 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126733 12.563010 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785626 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577866 4.996511 36 H 3.360817 3.004089 5.346319 4.142316 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702270 4.801580 7.094396 4.392808 5.368611 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949044 6.362533 5.538811 45 H 9.254310 9.553976 2.745193 10.622562 10.893550 46 H 7.358402 6.627603 2.668642 8.615051 7.987266 47 H 11.258209 11.187091 4.656342 12.625295 12.564217 48 H 9.781294 8.837856 4.629392 11.011249 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808010 2.539193 9.807580 0.000000 25 C 2.089958 7.664444 5.631884 7.932289 0.000000 26 C 8.857074 3.028821 11.109148 1.403415 9.055292 27 C 7.962250 3.776222 9.767658 1.402980 7.730349 28 C 9.890767 4.412160 12.213932 2.425587 9.875011 29 C 9.095175 4.958602 11.002270 2.426154 8.670781 30 C 10.003742 5.219999 12.171354 2.803583 9.704532 31 C 11.227671 6.625271 13.442007 4.232497 10.778017 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645044 3.870572 34 H 2.647805 4.607902 5.110944 6.047227 4.137262 35 H 6.405303 4.866562 5.734296 4.896558 6.523021 36 H 6.152440 5.780686 4.321935 6.396362 6.579980 37 H 7.008544 4.632706 5.936065 5.357778 7.591881 38 H 3.678724 5.670392 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428690 4.286337 40 H 5.045817 8.512333 2.162479 9.984710 6.327350 41 H 5.781852 9.438571 2.145062 9.846775 5.547298 42 H 1.081159 6.943685 5.168472 8.197940 3.149534 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135538 8.483207 6.223119 8.494815 1.081424 45 H 9.016637 2.732670 11.352779 2.165018 9.442256 46 H 7.353269 4.039889 8.862673 2.146716 7.014046 47 H 10.746637 5.072575 13.204202 3.408813 10.791522 48 H 9.416237 5.900276 11.155531 3.409577 8.764004 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727328 4.951753 6.827963 6.189598 7.032432 34 H 7.076074 6.504498 8.294664 7.811357 8.625114 35 H 6.233211 4.686431 7.173814 5.873111 7.024604 36 H 7.689882 6.364703 8.749180 7.605086 8.717518 37 H 6.515944 5.551613 7.614024 6.803196 7.744556 38 H 6.946680 5.273895 7.800530 6.349348 7.545204 39 H 8.816280 7.031302 9.703131 8.107496 9.392806 40 H 11.152205 10.244759 12.389580 11.576163 12.589719 41 H 11.226820 9.501255 12.161816 10.581838 11.873462 42 H 9.178222 8.513837 10.292403 9.702728 10.536505 43 H 2.922020 4.322262 4.257989 5.323010 5.301394 44 H 9.616585 8.142298 10.323985 8.960432 10.027118 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349528 3.256750 0.000000 34 H 9.986019 2.608694 1.779507 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054063 2.475975 4.852740 4.878191 1.774342 38 H 8.712025 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539238 40 H 13.947525 4.494091 6.149525 4.651345 6.448836 41 H 13.018722 5.798434 6.603174 6.119731 5.557035 42 H 11.806685 4.913064 3.585198 2.548466 6.840999 43 H 6.636062 5.145942 4.666827 5.390124 5.922849 44 H 11.003060 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921477 7.089546 6.700847 46 H 4.598289 5.573134 4.474319 6.004404 3.824936 47 H 2.675034 8.954896 7.711466 9.130708 8.194653 48 H 2.675931 8.049133 6.686528 8.339411 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701299 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665692 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145978 45 H 8.002535 6.731877 7.467786 9.319659 11.188633 46 H 5.531343 4.935345 4.372035 6.015893 9.490366 47 H 9.736086 8.529786 8.827679 10.759600 13.291319 48 H 7.849295 7.213636 6.441298 8.084045 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214914 2.259814 10.086306 0.000000 46 H 8.483746 7.969174 4.792888 7.401168 4.297256 47 H 13.212226 11.100667 4.707229 11.247428 2.453508 48 H 10.526892 10.113322 6.344819 8.934453 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889119673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3467 459. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000526 -0.000002604 -0.000001822 2 9 0.000000360 -0.000001880 -0.000000369 3 9 -0.000000202 0.000001227 0.000000275 4 8 -0.000000230 0.000001232 0.000000511 5 7 0.000000145 -0.000000895 0.000002542 6 7 0.000000099 -0.000000232 -0.000001230 7 7 -0.000000130 0.000000383 0.000003116 8 7 0.000000108 -0.000000834 0.000004442 9 7 -0.000000338 0.000001903 -0.000000534 10 6 0.000000027 0.000000078 0.000000140 11 6 0.000000102 -0.000000300 -0.000001314 12 6 0.000000178 -0.000001106 0.000001153 13 6 -0.000000040 0.000000384 0.000000194 14 6 -0.000000096 0.000000889 -0.000002316 15 6 0.000000161 -0.000000889 -0.000001367 16 6 0.000000062 -0.000000632 -0.000000024 17 6 -0.000000358 0.000001675 0.000000416 18 6 0.000000234 -0.000001013 -0.000001356 19 6 0.000000068 -0.000000349 -0.000000063 20 6 -0.000000403 0.000001962 0.000000523 21 6 0.000000097 -0.000001374 0.000003343 22 6 0.000000500 -0.000002335 -0.000001701 23 6 -0.000000190 0.000000956 0.000000199 24 6 0.000000099 -0.000000415 -0.000001219 25 6 -0.000000266 0.000000270 0.000004488 26 6 0.000000228 -0.000001157 -0.000001458 27 6 -0.000000160 0.000000930 -0.000000775 28 6 0.000000130 -0.000000584 -0.000001216 29 6 -0.000000336 0.000001532 -0.000000634 30 6 -0.000000145 0.000000788 -0.000000860 31 6 -0.000000137 0.000001430 -0.000000722 32 1 0.000000244 -0.000001107 -0.000001652 33 1 0.000000199 -0.000001201 0.000001194 34 1 0.000000333 -0.000002035 0.000000863 35 1 -0.000000253 0.000001693 -0.000002018 36 1 -0.000000183 0.000001302 -0.000002298 37 1 -0.000000016 0.000000579 -0.000003357 38 1 -0.000000283 0.000001298 0.000001527 39 1 -0.000000452 0.000002454 0.000000674 40 1 0.000000217 -0.000001149 -0.000000272 41 1 -0.000000561 0.000002982 0.000000744 42 1 0.000000350 -0.000002454 0.000003096 43 1 0.000000628 -0.000003171 -0.000001861 44 1 -0.000000322 0.000001002 0.000005169 45 1 0.000000453 -0.000002193 -0.000001798 46 1 -0.000000252 0.000001506 -0.000000597 47 1 0.000000265 -0.000001136 -0.000001478 48 1 -0.000000458 0.000002588 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005169 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000019 Search for a local minimum. Step number 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= -4.55D-13 DEPred=-5.94D-12 R= 7.66D-02 Trust test= 7.66D-02 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.01758977D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.506216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718977 2.571739 2 9 0 -3.568842 -1.114862 1.743986 3 9 0 -7.012121 -1.112369 -1.424069 4 8 0 -0.871095 0.270599 -1.266949 5 7 0 -2.118235 2.042417 0.710870 6 7 0 1.546814 -1.022802 0.238439 7 7 0 -1.809848 2.736453 -0.406753 8 7 0 -3.471538 3.764284 0.718438 9 7 0 8.643694 0.965898 -1.664651 10 6 0 -1.558201 -0.216475 -0.142145 11 6 0 -0.888706 -1.568581 0.262970 12 6 0 -1.428076 0.804228 1.013334 13 6 0 -3.036806 -0.461682 -0.473975 14 6 0 -0.805905 -2.525835 -0.929189 15 6 0 0.475535 -1.388878 0.874223 16 6 0 -3.968699 -0.894935 0.470493 17 6 0 -3.518009 -0.261964 -1.770234 18 6 0 2.648904 -0.973441 1.062966 19 6 0 -5.305008 -1.120562 0.183596 20 6 0 -4.850699 -0.475128 -2.109712 21 6 0 -3.110328 2.667037 1.364980 22 6 0 2.401548 -1.319461 2.369134 23 6 0 -5.723651 -0.901296 -1.120640 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651639 3.756995 -0.358250 26 6 0 5.123770 -0.594190 1.256819 27 6 0 4.009806 -0.135903 -0.835947 28 6 0 6.332511 -0.201128 0.706602 29 6 0 5.213769 0.258872 -1.397562 30 6 0 6.385030 0.229477 -0.627704 31 6 0 7.630000 0.635324 -1.199662 32 1 0 -1.532184 -2.011898 1.029113 33 1 0 -0.368549 1.026907 1.163410 34 1 0 -1.846962 0.412240 1.940022 35 1 0 -0.149328 -2.116100 -1.698026 36 1 0 -1.796415 -2.689604 -1.361298 37 1 0 -0.407172 -3.491263 -0.606820 38 1 0 -1.060913 1.227199 -1.329417 39 1 0 -2.812357 0.062953 -2.526414 40 1 0 -5.990991 -1.455098 0.952558 41 1 0 -5.211086 -0.316742 -3.119856 42 1 0 -3.525278 2.297387 2.292384 43 1 0 3.084629 -1.357254 3.205624 44 1 0 -2.664868 4.518213 -1.126267 45 1 0 5.105346 -0.931713 2.287805 46 1 0 3.098878 -0.115077 -1.423475 47 1 0 7.238917 -0.227661 1.301961 48 1 0 5.253804 0.591424 -2.429449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617030 4.273531 6.296784 0.000000 5 N 5.082224 3.624914 6.201674 2.933678 0.000000 6 N 2.562475 5.333394 8.719366 3.128157 4.801182 7 N 5.938630 4.748933 6.550726 2.775181 1.351247 8 N 7.163063 4.986710 6.395921 4.786428 2.190048 9 N 9.353603 12.848908 15.794988 9.548446 11.073442 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678669 2.966419 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914542 4.095184 6.384349 2.817512 5.028015 15 C 1.750722 4.145909 7.837321 3.025209 4.304430 16 C 5.229350 1.352789 3.591526 3.737957 3.479948 17 C 6.259280 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256530 9.976977 4.400742 5.651990 19 C 6.534990 2.334336 2.344971 4.868161 4.520839 20 C 7.403647 4.111375 2.355404 4.135651 4.664770 21 C 5.965217 3.828399 6.106283 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143888 5.872010 23 C 7.496052 3.590946 1.340439 4.994201 5.001890 24 C 3.979873 7.634910 11.136475 5.195809 6.602803 25 C 7.080391 5.384761 6.622724 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561682 7.726344 27 C 4.975406 8.065378 11.080716 4.916727 6.685103 28 C 6.079799 9.997394 13.544347 7.483941 8.743491 29 C 6.293330 9.428189 12.302577 6.086277 7.834846 30 C 6.767832 10.320452 13.487713 7.284344 8.796820 31 C 8.192769 11.710777 14.747763 8.509182 10.032853 32 H 2.768924 2.337455 6.070995 3.304351 4.108797 33 H 3.281925 3.894370 7.443695 2.594455 2.073030 34 H 3.417235 2.309836 6.349835 3.355151 2.059583 35 H 4.381172 4.954090 6.941214 2.530436 5.193519 36 H 4.784078 3.906931 5.449331 3.102889 5.175856 37 H 3.818347 4.601058 7.067701 3.847415 5.940174 38 H 5.212762 4.606600 6.395265 0.977250 2.438294 39 H 6.468851 4.493978 4.498285 2.323331 3.857473 40 H 6.936274 2.570782 2.609315 5.841025 5.223913 41 H 8.359245 5.195278 2.598547 4.755392 5.459470 42 H 5.871479 3.456310 6.131601 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188826 6.697116 44 H 8.014285 6.386474 7.119744 4.612986 3.131045 45 H 4.436513 8.693149 12.674528 7.056889 7.969461 46 H 4.904954 7.449219 10.160064 3.991733 6.035601 47 H 6.779533 10.853118 14.536369 8.521728 9.646706 48 H 7.116722 9.907980 12.424437 6.242494 8.143338 6 7 8 9 10 6 N 0.000000 7 N 5.080891 0.000000 8 N 6.952010 2.254707 0.000000 9 N 7.611990 10.676784 12.660527 0.000000 10 C 3.230500 2.975420 4.499767 10.382423 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576097 2.428145 3.608966 10.422970 1.547222 13 C 4.672469 3.426078 4.412440 11.827501 1.535093 14 C 3.026178 5.382612 7.027508 10.100892 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314763 4.692224 12.926485 2.578010 17 C 5.501462 3.710445 4.733532 12.223986 2.548253 18 C 1.377274 5.983633 7.747552 6.865744 4.441287 19 C 6.852739 5.238437 5.244939 14.224473 3.868080 20 C 6.836808 4.739314 5.279500 13.578413 3.844316 21 C 6.047559 2.198887 1.323798 12.256817 3.604880 22 C 2.314830 6.472391 7.941184 7.775518 4.816920 23 C 7.397400 5.390798 5.497440 14.498378 4.333290 24 C 2.453697 6.695423 8.589944 5.395712 5.549988 25 C 6.389797 1.323809 1.353345 11.708179 4.126835 26 C 3.743717 7.869924 9.652226 4.833087 6.837288 27 C 2.829703 6.504076 8.578932 4.834629 5.611645 28 C 4.878239 8.727369 10.575634 3.510892 7.936243 29 C 4.214943 7.513409 9.602080 3.512208 6.903739 30 C 5.072153 8.572617 10.557409 2.592130 7.970543 31 C 6.467045 9.703308 11.692462 1.163215 9.288000 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953895 2.732270 4.161703 9.445749 2.160033 34 H 4.058626 3.303134 3.920167 11.106488 2.194102 35 H 2.796802 5.288854 7.173234 9.317568 2.830948 36 H 4.063813 5.509395 6.984555 11.065740 2.767571 37 H 3.259729 6.386860 7.986840 10.144135 3.502147 38 H 3.784299 1.920952 4.054827 9.713911 1.934193 39 H 5.275003 3.556064 4.966229 11.523847 2.708455 40 H 7.583888 6.074437 5.800379 15.062703 4.730982 41 H 7.579306 5.315199 5.866284 13.989915 4.713850 42 H 6.400661 3.228130 2.152204 12.865259 4.014452 43 H 3.358708 7.332367 8.683293 7.747246 5.836507 44 H 7.092498 2.103195 2.149898 11.865596 4.960894 45 H 4.107475 8.278647 9.903447 5.634070 7.128751 46 H 2.448433 5.767195 7.925124 5.654349 4.831198 47 H 5.844943 9.673976 11.445085 3.492674 8.914867 48 H 4.844082 7.654256 9.803460 3.495211 7.231036 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823900 4.489788 17 C 3.571331 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447959 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629882 6.126948 5.435964 22 C 3.914558 4.584133 6.196350 4.756262 2.439079 23 C 5.073100 5.090640 2.798316 5.182664 6.530477 24 C 4.940820 5.567722 7.048562 5.332427 3.584192 25 C 5.644077 3.478100 4.237804 6.573177 6.146399 26 C 6.171470 6.703846 8.343154 6.608398 4.731173 27 C 5.220690 5.820159 7.063420 5.376945 4.121371 28 C 7.362929 7.831446 9.446998 7.683558 5.978546 29 C 6.583096 7.086885 8.333319 6.649093 5.506991 30 C 7.545432 8.004247 9.448403 7.706632 6.308485 31 C 8.919913 9.326019 10.747595 9.012801 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146351 2.575291 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185090 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442557 37 H 2.164513 4.703019 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782919 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091998 3.427693 5.618947 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621943 43 H 4.948865 5.462843 7.198157 5.796422 3.499114 44 H 6.491055 4.461079 5.036187 7.287880 6.982680 45 H 6.358791 6.879199 8.610633 6.916152 4.862342 46 H 4.567011 5.222688 6.218384 4.615560 3.712669 47 H 8.302760 8.732976 10.430685 8.659029 6.875661 48 H 7.045933 7.519679 8.582956 6.977690 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823785 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771545 4.309851 6.820048 4.534115 4.997556 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919238 7.804681 1.470268 9.270599 9.173230 25 C 4.905295 4.346991 7.245181 5.578936 5.080782 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120311 7.586619 2.481812 9.422037 8.958019 28 C 10.327248 10.157321 3.780532 11.685493 11.535636 29 C 9.441326 8.755234 3.761825 10.726023 10.116296 30 C 10.472347 9.980835 4.273641 11.795669 11.354929 31 C 11.817823 11.198607 5.702537 13.126728 12.563007 32 H 2.737932 3.852547 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621672 5.471772 5.749704 34 H 2.893094 4.124676 4.785620 4.170444 5.119590 35 H 4.558652 3.845913 4.093758 5.577869 4.996515 36 H 3.360821 3.004089 5.346320 4.142320 3.846125 37 H 4.537180 4.632409 4.297350 5.498525 5.576799 38 H 4.024717 2.906760 4.932449 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702274 4.801584 7.094387 4.392813 5.368615 43 H 7.579190 8.339884 2.219944 8.920465 9.591683 44 H 5.792391 4.898228 7.949037 6.362536 5.538816 45 H 9.254311 9.553979 2.745192 10.622563 10.893552 46 H 7.358392 6.627595 2.668642 8.615043 7.987260 47 H 11.258208 11.187092 4.656342 12.625294 12.564217 48 H 9.781283 8.837848 4.629392 11.011241 10.165666 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073535 8.852810 0.000000 24 C 7.807994 2.539193 9.807578 0.000000 25 C 2.089958 7.664446 5.631889 7.932272 0.000000 26 C 8.857069 3.028821 11.109148 1.403415 9.055288 27 C 7.962214 3.776221 9.767654 1.402980 7.730311 28 C 9.890756 4.412160 12.213931 2.425587 9.875000 29 C 9.095136 4.958601 11.002265 2.426154 8.670738 30 C 10.003715 5.219998 12.171351 2.803583 9.704503 31 C 11.227640 6.625270 13.442003 4.232497 10.777983 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825265 6.132860 4.645030 3.870572 34 H 2.647806 4.607902 5.110944 6.047216 4.137263 35 H 6.405304 4.866559 5.734300 4.896561 6.523021 36 H 6.152444 5.780684 4.321938 6.396365 6.579982 37 H 7.008545 4.632703 5.936067 5.357785 7.591882 38 H 3.678723 5.670396 5.129835 5.621456 3.142203 39 H 4.691800 7.284385 3.373665 7.428689 4.286341 40 H 5.045821 8.512332 2.162479 9.984707 6.327353 41 H 5.781857 9.438572 2.145062 9.846775 5.547303 42 H 1.081159 6.943684 5.168476 8.197924 3.149534 43 H 7.613172 1.080622 9.823964 2.948922 8.471217 44 H 3.135537 8.483209 6.223123 8.494799 1.081424 45 H 9.016647 2.732670 11.352780 2.165017 9.442268 46 H 7.353222 4.039888 8.862667 2.146716 7.013992 47 H 10.746633 5.072576 13.204202 3.408813 10.791519 48 H 9.416186 5.900275 11.155525 3.409577 8.763946 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140965 8.076901 7.520175 8.393514 33 H 5.727325 4.951722 6.827954 6.189567 7.032412 34 H 7.076071 6.504475 8.294657 7.811333 8.625098 35 H 6.233208 4.686444 7.173814 5.873124 7.024611 36 H 7.689880 6.364714 8.749181 7.605098 8.717524 37 H 6.515943 5.551634 7.614027 6.803218 7.744569 38 H 6.946681 5.273874 7.800527 6.349326 7.545191 39 H 8.816281 7.031297 9.703131 8.107490 9.392803 40 H 11.152204 10.244753 12.389578 11.576157 12.589714 41 H 11.226821 9.501252 12.161817 10.581835 11.873461 42 H 9.178216 8.513803 10.292391 9.702691 10.536478 43 H 2.922020 4.322261 4.257989 5.323008 5.301393 44 H 9.616582 8.142257 10.323974 8.960386 10.027087 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349506 3.256750 0.000000 34 H 9.986000 2.608695 1.779508 0.000000 35 H 8.266599 3.059483 4.256098 4.744456 0.000000 36 H 9.996928 2.498634 4.714383 4.530200 1.776285 37 H 9.054078 2.475975 4.852739 4.878191 1.774342 38 H 8.712011 4.034416 2.594931 3.459951 3.484897 39 H 10.541855 4.311105 4.529482 4.582908 3.539240 40 H 13.947520 4.494091 6.149525 4.651345 6.448840 41 H 13.018720 5.798433 6.603175 6.119731 5.557038 42 H 11.806654 4.913066 3.585198 2.548467 6.841000 43 H 6.636061 5.145942 4.666830 5.390126 5.922847 44 H 11.003024 6.969289 4.764967 5.189423 7.118213 45 H 4.581693 6.841631 5.921486 7.089553 6.700838 46 H 4.598290 5.573136 4.474276 6.004374 3.824959 47 H 2.675034 8.954895 7.711464 9.130706 8.194650 48 H 2.675932 8.049135 6.686489 8.339381 6.087652 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946959 6.144645 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419381 7.185851 4.509528 5.359270 4.685725 43 H 6.815902 5.592978 6.665697 8.345520 9.351618 44 H 7.263751 8.337789 3.666703 4.672420 7.145982 45 H 8.002527 6.731866 7.467794 9.319662 11.188633 46 H 5.531360 4.935377 4.372003 6.015884 9.490358 47 H 9.736084 8.529784 8.827680 10.759601 13.291318 48 H 7.849311 7.213665 6.441268 8.084036 11.919381 41 42 43 44 45 41 H 0.000000 42 H 6.242432 0.000000 43 H 10.483952 7.607975 0.000000 44 H 5.816736 4.166479 9.292099 0.000000 45 H 11.664037 9.214922 2.259817 10.086318 0.000000 46 H 8.483741 7.969130 4.792886 7.401113 4.297256 47 H 13.212228 11.100662 4.707230 11.247425 2.453508 48 H 10.526887 10.113274 6.344818 8.934390 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740140 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891781584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3487 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000515 -0.000002701 -0.000001829 2 9 0.000000358 -0.000001866 -0.000000402 3 9 -0.000000303 0.000001213 0.000000238 4 8 -0.000000180 0.000001234 0.000000494 5 7 -0.000000164 -0.000000626 0.000002671 6 7 0.000000004 -0.000000371 -0.000001186 7 7 0.000000095 0.000000321 0.000003059 8 7 0.000000117 -0.000001011 0.000004691 9 7 -0.000000437 0.000001863 -0.000000492 10 6 -0.000000077 0.000000023 0.000000224 11 6 0.000000099 -0.000000311 -0.000001331 12 6 0.000000201 -0.000001127 0.000001109 13 6 -0.000000153 0.000000374 0.000000157 14 6 -0.000000123 0.000000887 -0.000002321 15 6 0.000000252 -0.000000708 -0.000001411 16 6 0.000000188 -0.000000609 -0.000000099 17 6 -0.000000269 0.000001679 0.000000545 18 6 0.000000206 -0.000001001 -0.000001443 19 6 0.000000030 -0.000000348 -0.000000100 20 6 -0.000000397 0.000001967 0.000000492 21 6 0.000000138 -0.000001474 0.000003328 22 6 0.000000463 -0.000002285 -0.000001598 23 6 -0.000000092 0.000000950 0.000000312 24 6 0.000000135 -0.000000426 -0.000001199 25 6 -0.000000272 0.000000214 0.000004384 26 6 0.000000301 -0.000001118 -0.000001475 27 6 -0.000000179 0.000000930 -0.000000821 28 6 0.000000069 -0.000000571 -0.000001262 29 6 -0.000000257 0.000001525 -0.000000591 30 6 -0.000000175 0.000000765 -0.000000829 31 6 -0.000000037 0.000001465 -0.000000771 32 1 0.000000265 -0.000001126 -0.000001659 33 1 0.000000181 -0.000001190 0.000001195 34 1 0.000000332 -0.000002004 0.000000837 35 1 -0.000000260 0.000001687 -0.000002005 36 1 -0.000000168 0.000001304 -0.000002288 37 1 -0.000000016 0.000000579 -0.000003371 38 1 -0.000000278 0.000001357 0.000001484 39 1 -0.000000473 0.000002452 0.000000679 40 1 0.000000238 -0.000001154 -0.000000262 41 1 -0.000000576 0.000002987 0.000000721 42 1 0.000000375 -0.000002388 0.000003005 43 1 0.000000661 -0.000003164 -0.000001835 44 1 -0.000000323 0.000001049 0.000005125 45 1 0.000000447 -0.000002180 -0.000001780 46 1 -0.000000261 0.000001489 -0.000000610 47 1 0.000000262 -0.000001122 -0.000001473 48 1 -0.000000462 0.000002566 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005125 RMS 0.000001399 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 0.000000038 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.32D-11 DEPred=-1.51D-12 R=-8.76D+00 Trust test=-8.76D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.39985731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00001 0.00001 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D4 3.13371 -0.00000 0.00000 0.00001 0.00001 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98497 -0.00000 0.00000 -0.00000 -0.00000 -0.98498 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3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00001 -0.00001 -0.91719 D31 1.25163 -0.00000 0.00000 -0.00001 -0.00001 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00001 -0.00001 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00001 -0.00001 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00001 -0.00001 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00001 -0.00001 1.22980 D36 1.17901 -0.00000 0.00000 -0.00001 -0.00001 1.17901 D37 -2.93536 0.00000 0.00000 -0.00001 -0.00001 -2.93537 D38 -0.88697 0.00000 0.00000 -0.00001 -0.00001 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 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0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00131 D86 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D88 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05424 -0.00000 0.00000 -0.00006 -0.00006 -3.05430 D90 0.08793 -0.00000 0.00000 -0.00006 -0.00006 0.08787 D91 0.09132 -0.00000 0.00000 -0.00006 -0.00006 0.09125 D92 -3.04970 -0.00000 0.00000 -0.00006 -0.00006 -3.04976 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 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0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.892173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718926 2.571741 2 9 0 -3.568844 -1.114892 1.743969 3 9 0 -7.012107 -1.112385 -1.424105 4 8 0 -0.871093 0.270644 -1.266927 5 7 0 -2.118274 2.042417 0.710909 6 7 0 1.546827 -1.022793 0.238434 7 7 0 -1.809886 2.736475 -0.406700 8 7 0 -3.471610 3.764257 0.718488 9 7 0 8.643730 0.965792 -1.664686 10 6 0 -1.558203 -0.216454 -0.142136 11 6 0 -0.888697 -1.568560 0.262964 12 6 0 -1.428099 0.804233 1.013358 13 6 0 -3.036803 -0.461672 -0.473980 14 6 0 -0.805888 -2.525799 -0.929206 15 6 0 0.475543 -1.388852 0.874219 16 6 0 -3.968697 -0.894951 0.470477 17 6 0 -3.518002 -0.261937 -1.770238 18 6 0 2.648913 -0.973419 1.062964 19 6 0 -5.305002 -1.120587 0.183568 20 6 0 -4.850688 -0.475110 -2.109725 21 6 0 -3.110386 2.667007 1.365017 22 6 0 2.401550 -1.319413 2.369138 23 6 0 -5.723640 -0.901304 -1.120665 24 6 0 3.943681 -0.566210 0.497769 25 6 0 -2.651699 3.756999 -0.358191 26 6 0 5.123770 -0.594114 1.256838 27 6 0 4.009840 -0.136002 -0.835984 28 6 0 6.332517 -0.201081 0.706614 29 6 0 5.213809 0.258745 -1.397606 30 6 0 6.385056 0.229423 -0.627725 31 6 0 7.630032 0.635241 -1.199690 32 1 0 -1.532170 -2.011892 1.029102 33 1 0 -0.368576 1.026926 1.163444 34 1 0 -1.846985 0.412227 1.940039 35 1 0 -0.149316 -2.116049 -1.698040 36 1 0 -1.796397 -2.689572 -1.361317 37 1 0 -0.407146 -3.491228 -0.606850 38 1 0 -1.060923 1.227243 -1.329384 39 1 0 -2.812349 0.063000 -2.526409 40 1 0 -5.990984 -1.455143 0.952522 41 1 0 -5.211071 -0.316711 -3.119869 42 1 0 -3.525340 2.297336 2.292412 43 1 0 3.084628 -1.357199 3.205630 44 1 0 -2.664934 4.518229 -1.126197 45 1 0 5.105331 -0.931554 2.287851 46 1 0 3.098923 -0.115232 -1.423531 47 1 0 7.238910 -0.227555 1.301993 48 1 0 5.253860 0.591219 -2.429518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617011 4.273531 6.296787 0.000000 5 N 5.082195 3.624910 6.201666 2.933679 0.000000 6 N 2.562474 5.333405 8.719369 3.128166 4.801219 7 N 5.938600 4.748930 6.550720 2.775184 1.351247 8 N 7.163033 4.986698 6.395894 4.786427 2.190047 9 N 9.353605 12.848936 15.794997 9.548472 11.073541 10 C 3.865664 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678642 2.966416 6.387159 2.407213 1.449454 13 C 5.018517 2.372564 4.138744 2.419783 2.918582 14 C 3.914556 4.095174 6.384341 2.817516 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304435 16 C 5.229345 1.352789 3.591526 3.737958 3.479943 17 C 6.259273 3.616596 3.612733 2.746469 3.664066 18 C 2.538467 6.256540 9.976980 4.400742 5.652016 19 C 6.534989 2.334336 2.344971 4.868162 4.520832 20 C 7.403643 4.111375 2.355404 4.135653 4.664762 21 C 5.965189 3.828387 6.106261 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143874 5.872004 23 C 7.496050 3.590946 1.340439 4.994203 5.001882 24 C 3.979873 7.634926 11.136480 5.195818 6.602852 25 C 7.080361 5.384752 6.622705 4.018834 2.089811 26 C 4.705028 8.721815 12.439275 6.561675 7.726353 27 C 4.975407 8.065410 11.080727 4.916765 6.685220 28 C 6.079800 9.997405 13.544350 7.483942 8.743521 29 C 6.293332 9.428223 12.302590 6.086317 7.834970 30 C 6.767834 10.320477 13.487721 7.284365 8.796903 31 C 8.192771 11.710804 14.747773 8.509206 10.032946 32 H 2.768926 2.337453 6.071000 3.304352 4.108794 33 H 3.281894 3.894369 7.443693 2.594454 2.073030 34 H 3.417210 2.309835 6.349834 3.355151 2.059582 35 H 4.381185 4.954080 6.941201 2.530439 5.193522 36 H 4.784090 3.906915 5.449320 3.102897 5.175852 37 H 3.818374 4.601049 7.067694 3.847418 5.940174 38 H 5.212739 4.606600 6.395266 0.977250 2.438298 39 H 6.468842 4.493978 4.498285 2.323334 3.857468 40 H 6.936274 2.570782 2.609316 5.841026 5.223906 41 H 8.359242 5.195278 2.598546 4.755395 5.459463 42 H 5.871454 3.456297 6.131577 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188810 6.697105 44 H 8.014254 6.386466 7.119724 4.612987 3.131044 45 H 4.436514 8.693143 12.674526 7.056867 7.969424 46 H 4.904956 7.449262 10.160080 3.991798 6.035762 47 H 6.779534 10.853123 14.536369 8.521720 9.646712 48 H 7.116724 9.908023 12.424454 6.242550 8.143501 6 7 8 9 10 6 N 0.000000 7 N 5.080927 0.000000 8 N 6.952050 2.254708 0.000000 9 N 7.611989 10.676889 12.660663 0.000000 10 C 3.230515 2.975421 4.499762 10.382453 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576131 2.428144 3.608964 10.423040 1.547222 13 C 4.672478 3.426075 4.412426 11.827523 1.535093 14 C 3.026165 5.382615 7.027501 10.100863 2.553141 15 C 1.298411 4.886948 6.492980 8.871847 2.558050 16 C 5.521882 4.314760 4.692208 12.926508 2.578009 17 C 5.501468 3.710440 4.733513 12.224001 2.548253 18 C 1.377274 5.983654 7.747583 6.865745 4.441294 19 C 6.852746 5.238433 5.244918 14.224491 3.868079 20 C 6.836812 4.739308 5.279477 13.578423 3.844316 21 C 6.047598 2.198888 1.323797 12.256937 3.604876 22 C 2.314830 6.472380 7.941180 7.775521 4.816914 23 C 7.397405 5.390793 5.497416 14.498391 4.333290 24 C 2.453697 6.695470 8.590005 5.395712 5.550003 25 C 6.389835 1.323809 1.353345 11.708309 4.126832 26 C 3.743720 7.869928 9.652242 4.833087 6.837289 27 C 2.829701 6.504200 8.579072 4.834629 5.611685 28 C 4.878241 8.727395 10.575676 3.510893 7.936251 29 C 4.214941 7.513544 9.602237 3.512208 6.903780 30 C 5.072153 8.572703 10.557518 2.592130 7.970569 31 C 6.467045 9.703406 11.692587 1.163215 9.288029 32 H 3.329218 4.968465 6.100968 10.939472 2.143846 33 H 2.953940 2.732268 4.161704 9.445831 2.160034 34 H 4.058658 3.303133 3.920165 11.106556 2.194103 35 H 2.796790 5.288860 7.173230 9.317538 2.830947 36 H 4.063803 5.509397 6.984542 11.065712 2.767571 37 H 3.259706 6.386863 7.986833 10.144083 3.502147 38 H 3.784319 1.920956 4.054828 9.713963 1.934194 39 H 5.275008 3.556060 4.966214 11.523860 2.708456 40 H 7.583894 6.074432 5.800358 15.062722 4.730980 41 H 7.579309 5.315193 5.866260 13.989921 4.713850 42 H 6.400700 3.228131 2.152203 12.865377 4.014448 43 H 3.358708 7.332351 8.683285 7.747250 5.836499 44 H 7.092536 2.103195 2.149897 11.865735 4.960892 45 H 4.107480 8.278603 9.903406 5.634070 7.128737 46 H 2.448428 5.767372 7.925312 5.654349 4.831257 47 H 5.844945 9.673977 11.445098 3.492675 8.914866 48 H 4.844078 7.654438 9.803668 3.495210 7.231089 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823890 4.489790 17 C 3.571332 3.640443 1.397044 3.631523 4.920517 18 C 3.675442 4.447981 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827835 20 C 4.745804 4.806713 2.442544 4.686081 6.173134 21 C 4.908203 2.534498 3.629870 6.126941 5.435969 22 C 3.914558 4.584127 6.196348 4.756269 2.439079 23 C 5.073099 5.090637 2.798315 5.182656 6.530478 24 C 4.940821 5.567761 7.048573 5.332415 3.584192 25 C 5.644075 3.478099 4.237793 6.573174 6.146402 26 C 6.171473 6.703853 8.343154 6.608406 4.731175 27 C 5.220687 5.820248 7.063448 5.376900 4.121369 28 C 7.362931 7.831469 9.447003 7.683557 5.978548 29 C 6.583093 7.086978 8.333349 6.649048 5.506990 30 C 7.545432 8.004308 9.448422 7.706608 6.308485 31 C 8.919913 9.326086 10.747616 9.012774 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575300 34 H 2.766662 1.089895 2.829639 4.236561 3.126339 35 H 2.166094 4.185094 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699910 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408775 2.736467 3.782923 3.749739 39 H 3.760721 3.872406 2.130287 3.644011 4.947967 40 H 5.149922 5.091994 3.427693 5.618935 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100559 2.874675 3.937476 6.406003 5.621950 43 H 4.948866 5.462834 7.198154 5.796431 3.499115 44 H 6.491054 4.461078 5.036177 7.287879 6.982682 45 H 6.358798 6.879171 8.610624 6.916183 4.862346 46 H 4.567005 5.222813 6.218425 4.615489 3.712666 47 H 8.302763 8.732980 10.430685 8.659039 6.875663 48 H 7.045928 7.519796 8.582995 6.977627 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003734 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771530 4.309836 6.820079 4.534096 4.997538 22 C 6.660715 7.300259 1.373678 8.012938 8.565513 23 C 2.368881 2.386540 8.652923 1.387216 1.386336 24 C 7.919250 7.804687 1.470268 9.270608 9.173235 25 C 4.905283 4.346976 7.245207 5.578921 5.080764 26 C 9.131364 9.162628 2.511250 10.497064 10.527949 27 C 8.120338 7.586639 2.481812 9.422058 8.958033 28 C 10.327256 10.157323 3.780533 11.685500 11.535637 29 C 9.441354 8.755255 3.761825 10.726046 10.116311 30 C 10.472366 9.980847 4.273642 11.795684 11.354938 31 C 11.817845 11.198621 5.702538 13.126745 12.563018 32 H 2.737934 3.852554 4.308251 3.967822 4.819388 33 H 4.139406 4.492944 3.621701 5.471770 5.749702 34 H 2.893093 4.124676 4.785643 4.170442 5.119589 35 H 4.558642 3.845905 4.093755 5.577857 4.996505 36 H 3.360806 3.004088 5.346316 4.142305 3.846121 37 H 4.537172 4.632408 4.297341 5.498517 5.576796 38 H 4.024718 2.906759 4.932456 5.080703 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702257 4.801568 7.094420 4.392792 5.368596 43 H 7.579191 8.339879 2.219944 8.920467 9.591680 44 H 5.792380 4.898214 7.949062 6.362522 5.538798 45 H 9.254305 9.553970 2.745194 10.622559 10.893545 46 H 7.358429 6.627625 2.668643 8.615072 7.987282 47 H 11.258210 11.187088 4.656342 12.625297 12.564214 48 H 9.781320 8.837877 4.629392 11.011269 10.165687 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073515 8.852810 0.000000 24 C 7.808052 2.539194 9.807584 0.000000 25 C 2.089957 7.664438 5.631871 7.932329 0.000000 26 C 8.857084 3.028820 11.109149 1.403416 9.055298 27 C 7.962342 3.776224 9.767669 1.402980 7.730449 28 C 9.890796 4.412160 12.213934 2.425587 9.875036 29 C 9.095276 4.958604 11.002282 2.426154 8.670893 30 C 10.003812 5.220000 12.171362 2.803584 9.704606 31 C 11.227751 6.625273 13.442016 4.232498 10.778103 32 H 4.949314 4.213001 4.839765 5.688343 6.038049 33 H 3.201253 3.825258 6.132857 4.645080 3.870571 34 H 2.647804 4.607901 5.110942 6.047255 4.137260 35 H 6.405300 4.866567 5.734288 4.896549 6.523021 36 H 6.152430 5.780691 4.321927 6.396355 6.579975 37 H 7.008539 4.632716 5.936061 5.357761 7.591880 38 H 3.678725 5.670383 5.129835 5.621478 3.142205 39 H 4.691788 7.284379 3.373665 7.428693 4.286327 40 H 5.045802 8.512335 2.162480 9.984717 6.327339 41 H 5.781838 9.438570 2.145062 9.846777 5.547284 42 H 1.081159 6.943687 5.168454 8.197982 3.149533 43 H 7.613166 1.080622 9.823964 2.948923 8.471204 44 H 3.135537 8.483200 6.223106 8.494855 1.081424 45 H 9.016611 2.732668 11.352775 2.165018 9.442224 46 H 7.353392 4.039892 8.862689 2.146716 7.014184 47 H 10.746646 5.072575 13.204201 3.408813 10.791526 48 H 9.416368 5.900278 11.155546 3.409577 8.764155 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412599 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140960 8.076901 7.520169 8.393511 33 H 5.727334 4.951832 6.827982 6.189677 7.032485 34 H 7.076080 6.504557 8.294681 7.811418 8.625156 35 H 6.233219 4.686396 7.173815 5.873076 7.024587 36 H 7.689888 6.364675 8.749181 7.605056 8.717503 37 H 6.515952 5.551560 7.614021 6.803142 7.744526 38 H 6.946676 5.273947 7.800535 6.349402 7.545234 39 H 8.816276 7.031315 9.703130 8.107510 9.392813 40 H 11.152208 10.244773 12.389585 11.576179 12.589730 41 H 11.226818 9.501262 12.161815 10.581846 11.873466 42 H 9.178235 8.513926 10.292433 9.702825 10.536575 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616590 8.142401 10.324011 8.960550 10.027195 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349584 3.256749 0.000000 34 H 9.986065 2.608692 1.779508 0.000000 35 H 8.266572 3.059483 4.256108 4.744458 0.000000 36 H 9.996903 2.498633 4.714387 4.530195 1.776284 37 H 9.054029 2.475975 4.852746 4.878191 1.774341 38 H 8.712060 4.034418 2.594931 3.459953 3.484900 39 H 10.541867 4.311112 4.529480 4.582908 3.539236 40 H 13.947538 4.494092 6.149523 4.651343 6.448826 41 H 13.018726 5.798440 6.603173 6.119730 5.557030 42 H 11.806764 4.913057 3.585201 2.548466 6.840995 43 H 6.636065 5.145942 4.666819 5.390121 5.922856 44 H 11.003151 6.969286 4.764967 5.189421 7.118214 45 H 4.581693 6.841637 5.921452 7.089529 6.700871 46 H 4.598290 5.573128 4.474429 6.004484 3.824876 47 H 2.675035 8.954897 7.711470 9.130713 8.194663 48 H 2.675932 8.049126 6.686628 8.339488 6.087583 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818033 0.000000 39 H 3.156936 4.701301 2.419880 0.000000 40 H 4.946941 6.144634 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500049 4.299845 42 H 6.419364 7.185842 4.509530 5.359258 4.685703 43 H 6.815910 5.592993 6.665680 8.345512 9.351622 44 H 7.263747 8.337788 3.666705 4.672407 7.145968 45 H 8.002556 6.731911 7.467763 9.319650 11.188631 46 H 5.531298 4.935265 4.372118 6.015915 9.490385 47 H 9.736094 8.529797 8.827673 10.759595 13.291321 48 H 7.849252 7.213562 6.441374 8.084066 11.919409 41 42 43 44 45 41 H 0.000000 42 H 6.242412 0.000000 43 H 10.483948 7.607975 0.000000 44 H 5.816716 4.166479 9.292085 0.000000 45 H 11.664031 9.214892 2.259808 10.086272 0.000000 46 H 8.483758 7.969290 4.792893 7.401311 4.297257 47 H 13.212223 11.100680 4.707228 11.247431 2.453507 48 H 10.526903 10.113446 6.344824 8.934615 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740152 0.0625196 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3882136148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 1808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000532 -0.000002187 -0.000001569 2 9 0.000000323 -0.000001934 -0.000000348 3 9 -0.000000053 0.000001230 0.000000322 4 8 -0.000000458 0.000001183 0.000000669 5 7 0.000000651 -0.000001401 0.000002473 6 7 0.000000212 0.000000355 -0.000001366 7 7 -0.000000829 0.000000305 0.000003487 8 7 -0.000000200 -0.000000543 0.000004080 9 7 -0.000000134 0.000001970 -0.000000602 10 6 0.000000088 0.000000224 -0.000000078 11 6 0.000000072 -0.000000331 -0.000001295 12 6 0.000000092 -0.000000992 0.000001362 13 6 0.000000109 0.000000350 0.000000317 14 6 -0.000000035 0.000000925 -0.000002247 15 6 0.000000152 -0.000001554 -0.000001440 16 6 -0.000000065 -0.000000555 -0.000000130 17 6 -0.000000376 0.000001616 0.000000383 18 6 0.000000238 -0.000001100 -0.000001328 19 6 0.000000281 -0.000000379 0.000000127 20 6 -0.000000259 0.000002028 0.000000502 21 6 0.000000361 -0.000001444 0.000003374 22 6 0.000000468 -0.000002607 -0.000001919 23 6 -0.000000496 0.000000938 0.000000075 24 6 0.000000066 -0.000000369 -0.000001213 25 6 0.000000013 0.000000748 0.000004331 26 6 0.000000076 -0.000001237 -0.000001395 27 6 -0.000000082 0.000000934 -0.000000670 28 6 0.000000356 -0.000000557 -0.000001213 29 6 -0.000000406 0.000001571 -0.000000824 30 6 -0.000000186 0.000000765 -0.000000809 31 6 -0.000000404 0.000001365 -0.000000624 32 1 0.000000203 -0.000000991 -0.000001696 33 1 0.000000215 -0.000001239 0.000001195 34 1 0.000000431 -0.000002106 0.000000856 35 1 -0.000000226 0.000001688 -0.000002087 36 1 -0.000000182 0.000001299 -0.000002308 37 1 -0.000000003 0.000000596 -0.000003335 38 1 -0.000000285 0.000001086 0.000001657 39 1 -0.000000479 0.000002451 0.000000642 40 1 0.000000141 -0.000001140 -0.000000316 41 1 -0.000000552 0.000002978 0.000000745 42 1 0.000000395 -0.000002576 0.000003112 43 1 0.000000559 -0.000003200 -0.000001863 44 1 -0.000000338 0.000001039 0.000005153 45 1 0.000000461 -0.000002181 -0.000001849 46 1 -0.000000251 0.000001522 -0.000000583 47 1 0.000000235 -0.000001138 -0.000001508 48 1 -0.000000433 0.000002595 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000106 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 1.41D-11 DEPred=-1.89D-11 R=-7.45D-01 Trust test=-7.45D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.49235702D-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: 0.35785 0.64215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79315 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91953 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.035627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571738 2 9 0 -3.568843 -1.114872 1.743981 3 9 0 -7.012118 -1.112373 -1.424079 4 8 0 -0.871095 0.270612 -1.266942 5 7 0 -2.118246 2.042417 0.710882 6 7 0 1.546818 -1.022799 0.238437 7 7 0 -1.809859 2.736459 -0.406736 8 7 0 -3.471558 3.764276 0.718455 9 7 0 8.643705 0.965868 -1.664661 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568575 0.262967 12 6 0 -1.428082 0.804229 1.013341 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805900 -2.525824 -0.929196 15 6 0 0.475537 -1.388871 0.874221 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518008 -0.261956 -1.770235 18 6 0 2.648907 -0.973435 1.062965 19 6 0 -5.305006 -1.120570 0.183588 20 6 0 -4.850696 -0.475122 -2.109715 21 6 0 -3.110343 2.667028 1.364992 22 6 0 2.401548 -1.319449 2.369134 23 6 0 -5.723648 -0.901297 -1.120647 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651656 3.756997 -0.358231 26 6 0 5.123768 -0.594160 1.256827 27 6 0 4.009817 -0.135939 -0.835960 28 6 0 6.332511 -0.201107 0.706608 29 6 0 5.213782 0.258828 -1.397577 30 6 0 6.385037 0.229461 -0.627710 31 6 0 7.630010 0.635300 -1.199670 32 1 0 -1.532180 -2.011897 1.029109 33 1 0 -0.368557 1.026912 1.163420 34 1 0 -1.846968 0.412235 1.940027 35 1 0 -0.149325 -2.116084 -1.698032 36 1 0 -1.796410 -2.689594 -1.361306 37 1 0 -0.407165 -3.491253 -0.606832 38 1 0 -1.060916 1.227212 -1.329407 39 1 0 -2.812355 0.062968 -2.526413 40 1 0 -5.990989 -1.455112 0.952547 41 1 0 -5.211082 -0.316731 -3.119859 42 1 0 -3.525294 2.297372 2.292394 43 1 0 3.084629 -1.357242 3.205624 44 1 0 -2.664886 4.518219 -1.126244 45 1 0 5.105339 -0.931654 2.287823 46 1 0 3.098893 -0.115134 -1.423495 47 1 0 7.238912 -0.227617 1.301974 48 1 0 5.253823 0.591352 -2.429473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801192 7 N 5.938622 4.748933 6.550724 2.775182 1.351247 8 N 7.163054 4.986708 6.395914 4.786428 2.190048 9 N 9.353604 12.848916 15.794991 9.548454 11.073470 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828397 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602816 25 C 7.080382 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561679 7.726342 27 C 4.975406 8.065388 11.080720 4.916740 6.685141 28 C 6.079799 9.997396 13.544348 7.483941 8.743495 29 C 6.293331 9.428199 12.302582 6.086291 7.834885 30 C 6.767833 10.320459 13.487716 7.284351 8.796843 31 C 8.192770 11.710785 14.747766 8.509189 10.032879 32 H 2.768924 2.337454 6.070996 3.304351 4.108796 33 H 3.281916 3.894370 7.443695 2.594454 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102892 5.175855 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456308 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697113 44 H 8.014276 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693145 12.674527 7.056881 7.969442 46 H 4.904955 7.449233 10.160070 3.991756 6.035655 47 H 6.779534 10.853118 14.536369 8.521724 9.646701 48 H 7.116723 9.907994 12.424443 6.242513 8.143391 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611990 10.676814 12.660565 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422990 1.547222 13 C 4.672472 3.426077 4.412437 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926492 2.578010 17 C 5.501463 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983639 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244935 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047570 2.198887 1.323798 12.256851 3.604879 22 C 2.314830 6.472388 7.941183 7.775519 4.816918 23 C 7.397401 5.390797 5.497435 14.498383 4.333290 24 C 2.453697 6.695436 8.589961 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708216 4.126834 26 C 3.743718 7.869921 9.652225 4.833087 6.837287 27 C 2.829702 6.504116 8.578977 4.834629 5.611658 28 C 4.878240 8.727372 10.575641 3.510892 7.936244 29 C 4.214942 7.513452 9.602129 3.512208 6.903752 30 C 5.072153 8.572642 10.557440 2.592131 7.970551 31 C 6.467045 9.703336 11.692497 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953907 2.732269 4.161703 9.445773 2.160033 34 H 4.058635 3.303134 3.920167 11.106507 2.194103 35 H 2.796799 5.288855 7.173233 9.317560 2.830947 36 H 4.063810 5.509396 6.984552 11.065732 2.767571 37 H 3.259722 6.386860 7.986839 10.144120 3.502147 38 H 3.784304 1.920953 4.054827 9.713926 1.934193 39 H 5.275004 3.556063 4.966225 11.523852 2.708455 40 H 7.583889 6.074436 5.800375 15.062708 4.730981 41 H 7.579307 5.315198 5.866278 13.989917 4.713850 42 H 6.400672 3.228130 2.152204 12.865292 4.014451 43 H 3.358708 7.332363 8.683291 7.747248 5.836505 44 H 7.092508 2.103195 2.149898 11.865636 4.960894 45 H 4.107477 8.278627 9.903425 5.634070 7.128745 46 H 2.448430 5.767255 7.925187 5.654349 4.831218 47 H 5.844944 9.673970 11.445081 3.492674 8.914865 48 H 4.844080 7.654315 9.803528 3.495211 7.231054 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703844 8.343153 6.608403 4.731174 27 C 5.220689 5.820187 7.063429 5.376930 4.121370 28 C 7.362930 7.831449 9.446998 7.683559 5.978547 29 C 6.583095 7.086914 8.333329 6.649078 5.506990 30 C 7.545432 8.004264 9.448409 7.706625 6.308485 31 C 8.919913 9.326038 10.747602 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358794 6.879185 8.610629 6.916165 4.862343 46 H 4.567009 5.222730 6.218398 4.615535 3.712667 47 H 8.302761 8.732973 10.430684 8.659035 6.875662 48 H 7.045931 7.519717 8.582969 6.977669 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820056 4.534111 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346987 7.245188 5.578933 5.080778 26 C 9.131361 9.162628 2.511249 10.497061 10.527950 27 C 8.120320 7.586626 2.481812 9.422044 8.958024 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441335 8.755241 3.761825 10.726031 10.116301 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817830 11.198612 5.702537 13.126733 12.563011 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785626 4.170444 5.119590 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142316 3.846124 37 H 4.537178 4.632409 4.297347 5.498523 5.576798 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094395 4.392808 5.368611 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792389 4.898225 7.949043 6.362533 5.538811 45 H 9.254308 9.553975 2.745193 10.622560 10.893549 46 H 7.358405 6.627606 2.668642 8.615053 7.987268 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781295 8.837858 4.629392 11.011250 10.165674 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808010 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631884 7.932288 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055286 27 C 7.962254 3.776222 9.767659 1.402980 7.730355 28 C 9.890762 4.412160 12.213931 2.425587 9.875005 29 C 9.095179 4.958602 11.002271 2.426154 8.670786 30 C 10.003742 5.219999 12.171354 2.803583 9.704532 31 C 11.227671 6.625271 13.442007 4.232498 10.778017 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645043 3.870572 34 H 2.647805 4.607901 5.110944 6.047227 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321935 6.396362 6.579980 37 H 7.008544 4.632707 5.936066 5.357778 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197939 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483206 6.223119 8.494814 1.081424 45 H 9.016627 2.732670 11.352778 2.165018 9.442246 46 H 7.353279 4.039889 8.862675 2.146716 7.014057 47 H 10.746629 5.072575 13.204201 3.408813 10.791513 48 H 9.416245 5.900277 11.155532 3.409578 8.764014 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140963 8.076901 7.520173 8.393513 33 H 5.727323 4.951757 6.827959 6.189601 7.032432 34 H 7.076070 6.504501 8.294661 7.811359 8.625114 35 H 6.233214 4.686428 7.173816 5.873108 7.024604 36 H 7.689885 6.364701 8.749182 7.605084 8.717518 37 H 6.515949 5.551609 7.614027 6.803192 7.744556 38 H 6.946677 5.273898 7.800527 6.349351 7.545204 39 H 8.816279 7.031303 9.703131 8.107497 9.392807 40 H 11.152204 10.244759 12.389579 11.576164 12.589719 41 H 11.226820 9.501256 12.161816 10.581839 11.873463 42 H 9.178216 8.513842 10.292398 9.702732 10.536505 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616579 8.142303 10.323979 8.960438 10.027117 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349528 3.256750 0.000000 34 H 9.986019 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054064 2.475975 4.852740 4.878191 1.774342 38 H 8.712025 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529481 4.582908 3.539239 40 H 13.947526 4.494091 6.149525 4.651345 6.448836 41 H 13.018722 5.798434 6.603174 6.119731 5.557036 42 H 11.806685 4.913064 3.585198 2.548466 6.840999 43 H 6.636063 5.145942 4.666827 5.390124 5.922849 44 H 11.003060 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921469 7.089540 6.700851 46 H 4.598290 5.573133 4.474327 6.004410 3.824930 47 H 2.675034 8.954896 7.711460 9.130703 8.194656 48 H 2.675932 8.049132 6.686534 8.339415 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665692 8.345518 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002539 6.731885 7.467781 9.319658 11.188631 46 H 5.531338 4.935337 4.372043 6.015896 9.490367 47 H 9.736089 8.529792 8.827675 10.759599 13.291318 48 H 7.849291 7.213630 6.441304 8.084047 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214904 2.259813 10.086296 0.000000 46 H 8.483748 7.969183 4.792889 7.401180 4.297256 47 H 13.212226 11.100660 4.707229 11.247418 2.453508 48 H 10.526893 10.113329 6.344820 8.934463 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888756603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2428 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2419 912. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000515 -0.000002596 -0.000001783 2 9 0.000000359 -0.000001886 -0.000000350 3 9 -0.000000229 0.000001221 0.000000264 4 8 -0.000000221 0.000001204 0.000000503 5 7 -0.000000076 -0.000000736 0.000002663 6 7 0.000000084 -0.000000238 -0.000001251 7 7 -0.000000046 0.000000349 0.000003076 8 7 0.000000018 -0.000000985 0.000004681 9 7 -0.000000357 0.000001879 -0.000000528 10 6 -0.000000038 0.000000069 0.000000187 11 6 0.000000089 -0.000000330 -0.000001361 12 6 0.000000196 -0.000001114 0.000001170 13 6 -0.000000078 0.000000383 0.000000155 14 6 -0.000000097 0.000000900 -0.000002325 15 6 0.000000224 -0.000000875 -0.000001373 16 6 0.000000095 -0.000000602 -0.000000101 17 6 -0.000000310 0.000001669 0.000000489 18 6 0.000000191 -0.000001012 -0.000001425 19 6 0.000000059 -0.000000357 -0.000000072 20 6 -0.000000379 0.000001972 0.000000516 21 6 0.000000153 -0.000001440 0.000003335 22 6 0.000000469 -0.000002353 -0.000001640 23 6 -0.000000168 0.000000948 0.000000257 24 6 0.000000149 -0.000000407 -0.000001189 25 6 -0.000000146 0.000000270 0.000004336 26 6 0.000000260 -0.000001135 -0.000001454 27 6 -0.000000158 0.000000928 -0.000000810 28 6 0.000000121 -0.000000547 -0.000001288 29 6 -0.000000227 0.000001527 -0.000000614 30 6 -0.000000120 0.000000793 -0.000000868 31 6 -0.000000238 0.000001411 -0.000000676 32 1 0.000000248 -0.000001105 -0.000001648 33 1 0.000000198 -0.000001205 0.000001194 34 1 0.000000350 -0.000002025 0.000000831 35 1 -0.000000261 0.000001685 -0.000002008 36 1 -0.000000171 0.000001306 -0.000002288 37 1 -0.000000016 0.000000584 -0.000003357 38 1 -0.000000287 0.000001328 0.000001528 39 1 -0.000000469 0.000002454 0.000000672 40 1 0.000000223 -0.000001151 -0.000000275 41 1 -0.000000570 0.000002986 0.000000727 42 1 0.000000388 -0.000002410 0.000002996 43 1 0.000000638 -0.000003171 -0.000001849 44 1 -0.000000331 0.000001059 0.000005121 45 1 0.000000447 -0.000002178 -0.000001799 46 1 -0.000000264 0.000001494 -0.000000605 47 1 0.000000249 -0.000001127 -0.000001477 48 1 -0.000000466 0.000002567 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005121 RMS 0.000001398 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 0.000000024 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -3.41D-11 DEPred=-4.04D-11 R= 8.45D-01 Trust test= 8.45D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.02016840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71363 0.28637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 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 0.000069 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.926807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718959 2.571737 2 9 0 -3.568843 -1.114876 1.743978 3 9 0 -7.012116 -1.112374 -1.424084 4 8 0 -0.871095 0.270618 -1.266940 5 7 0 -2.118250 2.042416 0.710888 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809863 2.736462 -0.406728 8 7 0 -3.471566 3.764273 0.718463 9 7 0 8.643710 0.965853 -1.664666 10 6 0 -1.558202 -0.216466 -0.142142 11 6 0 -0.888703 -1.568573 0.262965 12 6 0 -1.428085 0.804229 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525819 -0.929199 15 6 0 0.475538 -1.388869 0.874219 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261951 -1.770236 18 6 0 2.648908 -0.973433 1.062964 19 6 0 -5.305006 -1.120573 0.183584 20 6 0 -4.850695 -0.475118 -2.109717 21 6 0 -3.110350 2.667024 1.364998 22 6 0 2.401548 -1.319444 2.369134 23 6 0 -5.723647 -0.901298 -1.120650 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651662 3.756998 -0.358221 26 6 0 5.123767 -0.594145 1.256831 27 6 0 4.009822 -0.135957 -0.835966 28 6 0 6.332511 -0.201095 0.706612 29 6 0 5.213788 0.258806 -1.397585 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630014 0.635289 -1.199674 32 1 0 -1.532178 -2.011897 1.029106 33 1 0 -0.368559 1.026913 1.163424 34 1 0 -1.846971 0.412233 1.940030 35 1 0 -0.149324 -2.116077 -1.698035 36 1 0 -1.796407 -2.689590 -1.361309 37 1 0 -0.407161 -3.491248 -0.606837 38 1 0 -1.060917 1.227218 -1.329402 39 1 0 -2.812354 0.062975 -2.526412 40 1 0 -5.990988 -1.455118 0.952542 41 1 0 -5.211080 -0.316725 -3.119861 42 1 0 -3.525302 2.297364 2.292399 43 1 0 3.084628 -1.357237 3.205625 44 1 0 -2.664893 4.518222 -1.126232 45 1 0 5.105335 -0.931622 2.287832 46 1 0 3.098900 -0.115164 -1.423506 47 1 0 7.238909 -0.227593 1.301982 48 1 0 5.253832 0.591316 -2.429485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128161 4.801196 7 N 5.938617 4.748932 6.550724 2.775182 1.351247 8 N 7.163049 4.986706 6.395911 4.786428 2.190048 9 N 9.353605 12.848920 15.794992 9.548458 11.073483 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965204 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143882 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602821 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561677 7.726339 27 C 4.975406 8.065393 11.080722 4.916746 6.685158 28 C 6.079800 9.997397 13.544348 7.483940 8.743496 29 C 6.293331 9.428204 12.302584 6.086297 7.834903 30 C 6.767833 10.320462 13.487717 7.284354 8.796853 31 C 8.192770 11.710788 14.747767 8.509193 10.032891 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281911 3.894371 7.443695 2.594454 2.073030 34 H 3.417223 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175855 37 H 3.818358 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456305 6.131593 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697111 44 H 8.014271 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056876 7.969431 46 H 4.904955 7.449241 10.160073 3.991767 6.035681 47 H 6.779534 10.853117 14.536368 8.521722 9.646697 48 H 7.116724 9.908001 12.424446 6.242522 8.143416 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676827 12.660583 0.000000 10 C 3.230506 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422999 1.547222 13 C 4.672473 3.426077 4.412435 11.827511 1.535093 14 C 3.026173 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692218 12.926495 2.578009 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224481 3.868080 20 C 6.836809 4.739312 5.279492 13.578418 3.844316 21 C 6.047574 2.198887 1.323798 12.256866 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497432 14.498384 4.333290 24 C 2.453697 6.695441 8.589967 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708233 4.126834 26 C 3.743719 7.869917 9.652222 4.833087 6.837286 27 C 2.829702 6.504135 8.578998 4.834629 5.611664 28 C 4.878240 8.727372 10.575642 3.510892 7.936244 29 C 4.214942 7.513471 9.602152 3.512208 6.903758 30 C 5.072153 8.572652 10.557453 2.592131 7.970554 31 C 6.467045 9.703348 11.692513 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445783 2.160033 34 H 4.058638 3.303134 3.920167 11.106516 2.194103 35 H 2.796797 5.288856 7.173233 9.317555 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767572 37 H 3.259720 6.386861 7.986838 10.144112 3.502147 38 H 3.784307 1.920954 4.054827 9.713933 1.934193 39 H 5.275005 3.556063 4.966223 11.523853 2.708455 40 H 7.583890 6.074436 5.800372 15.062711 4.730981 41 H 7.579307 5.315197 5.866275 13.989918 4.713850 42 H 6.400676 3.228130 2.152204 12.865307 4.014450 43 H 3.358708 7.332361 8.683289 7.747249 5.836503 44 H 7.092513 2.103195 2.149898 11.865653 4.960894 45 H 4.107478 8.278615 9.903412 5.634070 7.128741 46 H 2.448429 5.767284 7.925218 5.654349 4.831228 47 H 5.844944 9.673965 11.445076 3.492674 8.914863 48 H 4.844079 7.654344 9.803560 3.495211 7.231062 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567737 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171472 6.703842 8.343152 6.608405 4.731174 27 C 5.220688 5.820200 7.063433 5.376923 4.121370 28 C 7.362930 7.831450 9.446998 7.683560 5.978547 29 C 6.583095 7.086928 8.333333 6.649071 5.506990 30 C 7.545432 8.004271 9.448411 7.706622 6.308485 31 C 8.919913 9.326046 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879177 8.610626 6.916172 4.862345 46 H 4.567008 5.222750 6.218405 4.615522 3.712667 47 H 8.302762 8.732969 10.430682 8.659038 6.875662 48 H 7.045930 7.519735 8.582975 6.977658 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820059 4.534108 4.997550 22 C 6.660714 7.300260 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905291 4.346986 7.245190 5.578931 5.080776 26 C 9.131361 9.162627 2.511249 10.497061 10.527949 27 C 8.120324 7.586629 2.481812 9.422047 8.958026 28 C 10.327250 10.157321 3.780532 11.685495 11.535635 29 C 9.441339 8.755244 3.761825 10.726034 10.116304 30 C 10.472355 9.980841 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702538 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392805 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949046 6.362532 5.538810 45 H 9.254306 9.553973 2.745193 10.622559 10.893547 46 H 7.358411 6.627611 2.668642 8.615058 7.987272 47 H 11.258206 11.187088 4.656342 12.625293 12.564215 48 H 9.781301 8.837863 4.629392 11.011255 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808016 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631883 7.932294 0.000000 26 C 8.857065 3.028821 11.109147 1.403415 9.055282 27 C 7.962274 3.776223 9.767662 1.402980 7.730376 28 C 9.890764 4.412160 12.213931 2.425587 9.875006 29 C 9.095200 4.958603 11.002274 2.426154 8.670809 30 C 10.003753 5.219999 12.171356 2.803583 9.704544 31 C 11.227685 6.625272 13.442009 4.232498 10.778032 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645048 3.870572 34 H 2.647805 4.607900 5.110944 6.047231 4.137262 35 H 6.405303 4.866563 5.734296 4.896556 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357775 7.591881 38 H 3.678724 5.670390 5.129835 5.621465 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168468 8.197946 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494821 1.081424 45 H 9.016616 2.732669 11.352776 2.165018 9.442233 46 H 7.353307 4.039890 8.862679 2.146716 7.014089 47 H 10.746625 5.072575 13.204200 3.408813 10.791508 48 H 9.416274 5.900277 11.155536 3.409578 8.764047 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727321 4.951773 6.827959 6.189617 7.032441 34 H 7.076068 6.504513 8.294661 7.811371 8.625121 35 H 6.233217 4.686420 7.173817 5.873100 7.024601 36 H 7.689887 6.364694 8.749184 7.605077 8.717515 37 H 6.515952 5.551596 7.614029 6.803180 7.744551 38 H 6.946674 5.273910 7.800526 6.349362 7.545209 39 H 8.816278 7.031307 9.703130 8.107501 9.392808 40 H 11.152204 10.244763 12.389580 11.576167 12.589721 41 H 11.226819 9.501258 12.161815 10.581841 11.873463 42 H 9.178214 8.513860 10.292400 9.702752 10.536517 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616575 8.142325 10.323979 8.960462 10.027130 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349537 3.256750 0.000000 34 H 9.986026 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530199 1.776284 37 H 9.054057 2.475975 4.852741 4.878191 1.774342 38 H 8.712031 4.034416 2.594930 3.459951 3.484898 39 H 10.541861 4.311108 4.529481 4.582908 3.539238 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018723 5.798435 6.603174 6.119731 5.557035 42 H 11.806698 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922850 44 H 11.003076 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921459 7.089532 6.700859 46 H 4.598290 5.573131 4.474352 6.004428 3.824915 47 H 2.675034 8.954897 7.711457 9.130701 8.194660 48 H 2.675932 8.049130 6.686556 8.339432 6.087617 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145977 45 H 8.002546 6.731895 7.467774 9.319655 11.188630 46 H 5.531327 4.935317 4.372062 6.015901 9.490372 47 H 9.736093 8.529797 8.827671 10.759597 13.291317 48 H 7.849281 7.213613 6.441321 8.084052 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664033 9.214893 2.259811 10.086282 0.000000 46 H 8.483751 7.969209 4.792890 7.401213 4.297257 47 H 13.212225 11.100656 4.707229 11.247413 2.453507 48 H 10.526896 10.113356 6.344822 8.934499 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887633772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2719 1528. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000526 -0.000002598 -0.000001816 2 9 0.000000357 -0.000001879 -0.000000372 3 9 -0.000000223 0.000001223 0.000000269 4 8 -0.000000241 0.000001235 0.000000515 5 7 0.000000069 -0.000000799 0.000002541 6 7 0.000000084 -0.000000208 -0.000001252 7 7 -0.000000150 0.000000352 0.000003147 8 7 0.000000026 -0.000000840 0.000004556 9 7 -0.000000299 0.000001915 -0.000000551 10 6 -0.000000004 0.000000080 0.000000164 11 6 0.000000092 -0.000000311 -0.000001336 12 6 0.000000176 -0.000001089 0.000001166 13 6 -0.000000069 0.000000376 0.000000166 14 6 -0.000000098 0.000000893 -0.000002320 15 6 0.000000183 -0.000000899 -0.000001353 16 6 0.000000095 -0.000000615 -0.000000067 17 6 -0.000000319 0.000001668 0.000000473 18 6 0.000000199 -0.000001031 -0.000001379 19 6 0.000000076 -0.000000351 -0.000000051 20 6 -0.000000385 0.000001968 0.000000514 21 6 0.000000162 -0.000001464 0.000003360 22 6 0.000000483 -0.000002347 -0.000001664 23 6 -0.000000189 0.000000956 0.000000215 24 6 0.000000123 -0.000000412 -0.000001214 25 6 -0.000000145 0.000000227 0.000004382 26 6 0.000000294 -0.000001149 -0.000001452 27 6 -0.000000132 0.000000954 -0.000000829 28 6 0.000000152 -0.000000528 -0.000001390 29 6 -0.000000161 0.000001542 -0.000000554 30 6 -0.000000055 0.000000819 -0.000000900 31 6 -0.000000449 0.000001329 -0.000000579 32 1 0.000000250 -0.000001105 -0.000001653 33 1 0.000000187 -0.000001204 0.000001195 34 1 0.000000344 -0.000002030 0.000000847 35 1 -0.000000257 0.000001689 -0.000002015 36 1 -0.000000175 0.000001305 -0.000002293 37 1 -0.000000016 0.000000579 -0.000003357 38 1 -0.000000275 0.000001296 0.000001521 39 1 -0.000000464 0.000002447 0.000000676 40 1 0.000000214 -0.000001148 -0.000000272 41 1 -0.000000566 0.000002981 0.000000733 42 1 0.000000359 -0.000002433 0.000003065 43 1 0.000000634 -0.000003173 -0.000001854 44 1 -0.000000334 0.000001039 0.000005145 45 1 0.000000446 -0.000002204 -0.000001793 46 1 -0.000000270 0.000001510 -0.000000596 47 1 0.000000227 -0.000001148 -0.000001482 48 1 -0.000000483 0.000002582 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005145 RMS 0.000001399 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 0.000000022 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= 1.36D-12 DEPred=-3.93D-12 R=-3.47D-01 Trust test=-3.47D-01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.21420668D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 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0.00000 0.00002 0.00002 0.94316 D67 -0.10332 0.00000 0.00000 0.00002 0.00002 -0.10331 D68 3.00739 0.00000 0.00000 0.00002 0.00002 3.00741 D69 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.804332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718986 2.571737 2 9 0 -3.568842 -1.114857 1.743989 3 9 0 -7.012124 -1.112366 -1.424063 4 8 0 -0.871096 0.270592 -1.266953 5 7 0 -2.118229 2.042417 0.710865 6 7 0 1.546812 -1.022802 0.238440 7 7 0 -1.809843 2.736449 -0.406761 8 7 0 -3.471526 3.764288 0.718433 9 7 0 8.643689 0.965915 -1.664645 10 6 0 -1.558201 -0.216478 -0.142147 11 6 0 -0.888708 -1.568585 0.262970 12 6 0 -1.428072 0.804227 1.013330 13 6 0 -3.036807 -0.461683 -0.473975 14 6 0 -0.805907 -2.525840 -0.929187 15 6 0 0.475534 -1.388883 0.874222 16 6 0 -3.968700 -0.894932 0.470496 17 6 0 -3.518011 -0.261969 -1.770234 18 6 0 2.648903 -0.973445 1.062966 19 6 0 -5.305009 -1.120558 0.183600 20 6 0 -4.850701 -0.475131 -2.109709 21 6 0 -3.110317 2.667041 1.364976 22 6 0 2.401547 -1.319470 2.369133 23 6 0 -5.723653 -0.901294 -1.120635 24 6 0 3.943664 -0.566211 0.497776 25 6 0 -2.651630 3.756995 -0.358257 26 6 0 5.123769 -0.594196 1.256818 27 6 0 4.009802 -0.135892 -0.835942 28 6 0 6.332509 -0.201131 0.706603 29 6 0 5.213764 0.258887 -1.397556 30 6 0 6.385026 0.229485 -0.627701 31 6 0 7.629996 0.635337 -1.199657 32 1 0 -1.532186 -2.011900 1.029114 33 1 0 -0.368544 1.026904 1.163403 34 1 0 -1.846957 0.412241 1.940019 35 1 0 -0.149330 -2.116107 -1.698025 36 1 0 -1.796417 -2.689609 -1.361297 37 1 0 -0.407176 -3.491269 -0.606818 38 1 0 -1.060912 1.227193 -1.329422 39 1 0 -2.812359 0.062945 -2.526416 40 1 0 -5.990992 -1.455090 0.952564 41 1 0 -5.211088 -0.316747 -3.119854 42 1 0 -3.525266 2.297395 2.292383 43 1 0 3.084629 -1.357265 3.205622 44 1 0 -2.664858 4.518211 -1.126275 45 1 0 5.105347 -0.931729 2.287801 46 1 0 3.098872 -0.115061 -1.423469 47 1 0 7.238916 -0.227668 1.301959 48 1 0 5.253798 0.591447 -2.429441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617033 4.273532 6.296783 0.000000 5 N 5.082228 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333392 8.719365 3.128155 4.801175 7 N 5.938635 4.748933 6.550726 2.775181 1.351247 8 N 7.163066 4.986712 6.395926 4.786429 2.190048 9 N 9.353603 12.848903 15.794987 9.548443 11.073426 10 C 3.865681 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678672 2.966419 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918587 14 C 3.914539 4.095187 6.384351 2.817511 5.028015 15 C 1.750722 4.145909 7.837321 3.025211 4.304429 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664073 18 C 2.538467 6.256528 9.976976 4.400743 5.651985 19 C 6.534990 2.334335 2.344971 4.868161 4.520839 20 C 7.403647 4.111375 2.355404 4.135650 4.664771 21 C 5.965220 3.828401 6.106288 4.205250 1.342482 22 C 1.712682 6.006515 10.151277 5.143890 5.872011 23 C 7.496052 3.590946 1.340439 4.994200 5.001891 24 C 3.979873 7.634908 11.136474 5.195808 6.602794 25 C 7.080396 5.384761 6.622728 4.018835 2.089812 26 C 4.705028 8.721807 12.439273 6.561683 7.726339 27 C 4.975406 8.065374 11.080714 4.916723 6.685088 28 C 6.079799 9.997391 13.544347 7.483941 8.743483 29 C 6.293330 9.428184 12.302576 6.086273 7.834829 30 C 6.767832 10.320448 13.487712 7.284342 8.796807 31 C 8.192769 11.710773 14.747762 8.509179 10.032838 32 H 2.768924 2.337456 6.070993 3.304350 4.108797 33 H 3.281930 3.894371 7.443696 2.594455 2.073030 34 H 3.417237 2.309837 6.349837 3.355151 2.059583 35 H 4.381170 4.954092 6.941217 2.530435 5.193519 36 H 4.784077 3.906935 5.449333 3.102888 5.175856 37 H 3.818343 4.601061 7.067702 3.847414 5.940174 38 H 5.212765 4.606600 6.395265 0.977250 2.438294 39 H 6.468851 4.493978 4.498285 2.323331 3.857474 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459472 42 H 5.871481 3.456312 6.131607 4.880718 2.132127 43 H 2.447494 6.816437 11.110283 6.188829 6.697117 44 H 8.014289 6.386475 7.119747 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056891 7.969461 46 H 4.904954 7.449214 10.160062 3.991726 6.035581 47 H 6.779533 10.853116 14.536369 8.521729 9.646701 48 H 7.116723 9.907975 12.424436 6.242488 8.143317 6 7 8 9 10 6 N 0.000000 7 N 5.080885 0.000000 8 N 6.952003 2.254707 0.000000 9 N 7.611989 10.676769 12.660505 0.000000 10 C 3.230497 2.975420 4.499768 10.382418 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576091 2.428145 3.608966 10.422958 1.547222 13 C 4.672467 3.426078 4.412443 11.827498 1.535093 14 C 3.026180 5.382611 7.027510 10.100897 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521872 4.314762 4.692227 12.926481 2.578010 17 C 5.501461 3.710445 4.733536 12.223984 2.548252 18 C 1.377274 5.983629 7.747546 6.865744 4.441285 19 C 6.852738 5.238436 5.244943 14.224470 3.868080 20 C 6.836807 4.739314 5.279506 13.578412 3.844315 21 C 6.047552 2.198886 1.323798 12.256798 3.604881 22 C 2.314830 6.472393 7.941184 7.775518 4.816921 23 C 7.397399 5.390798 5.497445 14.498377 4.333290 24 C 2.453698 6.695416 8.589934 5.395711 5.549985 25 C 6.389791 1.323809 1.353345 11.708160 4.126836 26 C 3.743717 7.869922 9.652219 4.833087 6.837287 27 C 2.829704 6.504061 8.578913 4.834629 5.611640 28 C 4.878239 8.727363 10.575623 3.510892 7.936241 29 C 4.214943 7.513391 9.602058 3.512208 6.903734 30 C 5.072153 8.572605 10.557392 2.592130 7.970539 31 C 6.467045 9.703294 11.692442 1.163215 9.287996 32 H 3.329221 4.968465 6.100976 10.939476 2.143844 33 H 2.953886 2.732271 4.161703 9.445736 2.160033 34 H 4.058620 3.303134 3.920168 11.106476 2.194102 35 H 2.796804 5.288853 7.173235 9.317572 2.830948 36 H 4.063814 5.509395 6.984558 11.065744 2.767572 37 H 3.259733 6.386859 7.986842 10.144143 3.502147 38 H 3.784296 1.920952 4.054827 9.713904 1.934193 39 H 5.275002 3.556065 4.966234 11.523846 2.708454 40 H 7.583887 6.074436 5.800383 15.062700 4.730982 41 H 7.579305 5.315200 5.866291 13.989914 4.713850 42 H 6.400654 3.228129 2.152204 12.865239 4.014453 43 H 3.358708 7.332371 8.683294 7.747245 5.836508 44 H 7.092492 2.103195 2.149898 11.865576 4.960895 45 H 4.107474 8.278650 9.903446 5.634070 7.128752 46 H 2.448433 5.767174 7.925101 5.654349 4.831190 47 H 5.844943 9.673973 11.445077 3.492673 8.914866 48 H 4.844082 7.654233 9.803433 3.495211 7.231029 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907369 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823902 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447955 5.911969 4.279523 2.220753 19 C 4.439679 4.407254 2.451788 4.843039 5.827833 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629885 6.126950 5.435963 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182666 6.530476 24 C 4.940821 5.567714 7.048560 5.332430 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171470 6.703842 8.343153 6.608398 4.731173 27 C 5.220691 5.820146 7.063416 5.376951 4.121371 28 C 7.362929 7.831440 9.446996 7.683559 5.978546 29 C 6.583097 7.086872 8.333315 6.649099 5.506991 30 C 7.545432 8.004237 9.448400 7.706636 6.308485 31 C 8.919913 9.326008 10.747592 9.012805 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575290 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947967 40 H 5.149925 5.091998 3.427693 5.618950 6.467340 41 H 5.629704 5.714105 3.427708 5.393026 7.031344 42 H 5.100564 2.874674 3.937491 6.406014 5.621941 43 H 4.948865 5.462844 7.198158 5.796420 3.499114 44 H 6.491055 4.461080 5.036188 7.287881 6.982680 45 H 6.358791 6.879199 8.610633 6.916150 4.862341 46 H 4.567012 5.222672 6.218379 4.615569 3.712669 47 H 8.302760 8.732971 10.430684 8.659029 6.875661 48 H 7.045934 7.519663 8.582951 6.977698 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823785 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771548 4.309855 6.820041 4.534119 4.997561 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919237 7.804680 1.470268 9.270597 9.173230 25 C 4.905296 4.346994 7.245176 5.578938 5.080786 26 C 9.131360 9.162629 2.511249 10.497060 10.527950 27 C 8.120308 7.586617 2.481812 9.422034 8.958017 28 C 10.327246 10.157321 3.780532 11.685492 11.535636 29 C 9.441322 8.755231 3.761825 10.726021 10.116294 30 C 10.472344 9.980834 4.273641 11.795666 11.354928 31 C 11.817820 11.198605 5.702537 13.126725 12.563006 32 H 2.737932 3.852546 4.308252 3.967818 4.819379 33 H 4.139408 4.492945 3.621666 5.471772 5.749705 34 H 2.893094 4.124677 4.785614 4.170444 5.119591 35 H 4.558655 3.845914 4.093758 5.577872 4.996517 36 H 3.360824 3.004089 5.346320 4.142324 3.846126 37 H 4.537182 4.632409 4.297352 5.498527 5.576799 38 H 4.024717 2.906759 4.932449 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702277 4.801588 7.094379 4.392818 5.368621 43 H 7.579190 8.339884 2.219944 8.920464 9.591683 44 H 5.792392 4.898232 7.949033 6.362538 5.538819 45 H 9.254311 9.553979 2.745192 10.622562 10.893552 46 H 7.358388 6.627591 2.668642 8.615040 7.987258 47 H 11.258207 11.187091 4.656342 12.625293 12.564217 48 H 9.781279 8.837845 4.629392 11.011238 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073540 8.852810 0.000000 24 C 7.807984 2.539193 9.807577 0.000000 25 C 2.089958 7.664447 5.631892 7.932263 0.000000 26 C 8.857062 3.028821 11.109148 1.403415 9.055283 27 C 7.962196 3.776221 9.767653 1.402980 7.730293 28 C 9.890745 4.412160 12.213930 2.425587 9.874991 29 C 9.095116 4.958601 11.002264 2.426154 8.670717 30 C 10.003698 5.219998 12.171350 2.803583 9.704487 31 C 11.227622 6.625270 13.442002 4.232497 10.777965 32 H 4.949323 4.213000 4.839759 5.688345 6.038054 33 H 3.201250 3.825266 6.132860 4.645021 3.870572 34 H 2.647806 4.607901 5.110945 6.047209 4.137263 35 H 6.405305 4.866558 5.734303 4.896563 6.523022 36 H 6.152447 5.780683 4.321941 6.396367 6.579983 37 H 7.008547 4.632701 5.936068 5.357789 7.591883 38 H 3.678723 5.670399 5.129834 5.621453 3.142204 39 H 4.691804 7.284386 3.373665 7.428689 4.286344 40 H 5.045824 8.512331 2.162479 9.984705 6.327355 41 H 5.781862 9.438573 2.145062 9.846775 5.547307 42 H 1.081159 6.943681 5.168482 8.197912 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471219 44 H 3.135538 8.483211 6.223126 8.494790 1.081424 45 H 9.016645 2.732671 11.352780 2.165017 9.442269 46 H 7.353200 4.039887 8.862665 2.146716 7.013970 47 H 10.746625 5.072576 13.204201 3.408813 10.791513 48 H 9.416162 5.900275 11.155523 3.409577 8.763919 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140966 8.076901 7.520176 8.393514 33 H 5.727320 4.951706 6.827947 6.189550 7.032399 34 H 7.076065 6.504463 8.294650 7.811320 8.625087 35 H 6.233208 4.686450 7.173815 5.873130 7.024614 36 H 7.689880 6.364719 8.749182 7.605103 8.717528 37 H 6.515944 5.551643 7.614029 6.803228 7.744576 38 H 6.946681 5.273866 7.800525 6.349317 7.545185 39 H 8.816281 7.031295 9.703131 8.107488 9.392802 40 H 11.152203 10.244751 12.389576 11.576154 12.589712 41 H 11.226821 9.501251 12.161817 10.581834 11.873460 42 H 9.178208 8.513785 10.292379 9.702670 10.536461 43 H 2.922021 4.322261 4.257989 5.323008 5.301392 44 H 9.616577 8.142239 10.323965 8.960365 10.027071 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349492 3.256750 0.000000 34 H 9.985989 2.608695 1.779507 0.000000 35 H 8.266603 3.059483 4.256095 4.744455 0.000000 36 H 9.996932 2.498634 4.714383 4.530201 1.776284 37 H 9.054085 2.475975 4.852737 4.878190 1.774342 38 H 8.712004 4.034416 2.594931 3.459951 3.484897 39 H 10.541854 4.311104 4.529482 4.582908 3.539240 40 H 13.947518 4.494091 6.149526 4.651346 6.448843 41 H 13.018719 5.798431 6.603175 6.119732 5.557040 42 H 11.806635 4.913068 3.585196 2.548467 6.841001 43 H 6.636061 5.145942 4.666832 5.390125 5.922845 44 H 11.003005 6.969290 4.764968 5.189423 7.118214 45 H 4.581693 6.841630 5.921486 7.089551 6.700835 46 H 4.598290 5.573137 4.474256 6.004359 3.824969 47 H 2.675034 8.954895 7.711459 9.130700 8.194650 48 H 2.675931 8.049136 6.686470 8.339366 6.087661 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156928 4.701298 2.419882 0.000000 40 H 4.946963 6.144648 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419385 7.185852 4.509527 5.359274 4.685730 43 H 6.815901 5.592975 6.665700 8.345521 9.351617 44 H 7.263753 8.337790 3.666704 4.672424 7.145983 45 H 8.002525 6.731862 7.467797 9.319663 11.188633 46 H 5.531367 4.935390 4.371990 6.015881 9.490355 47 H 9.736084 8.529785 8.827680 10.759602 13.291317 48 H 7.849318 7.213678 6.441256 8.084034 11.919378 41 42 43 44 45 41 H 0.000000 42 H 6.242438 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816740 4.166479 9.292102 0.000000 45 H 11.664037 9.214919 2.259818 10.086320 0.000000 46 H 8.483740 7.969109 4.792886 7.401090 4.297256 47 H 13.212228 11.100653 4.707230 11.247419 2.453508 48 H 10.526886 10.113250 6.344817 8.934362 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893344158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2228 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3073 363. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000533 -0.000002860 -0.000001925 2 9 0.000000379 -0.000001847 -0.000000395 3 9 -0.000000324 0.000001221 0.000000233 4 8 -0.000000109 0.000001288 0.000000441 5 7 -0.000000127 -0.000000521 0.000002487 6 7 0.000000014 -0.000000593 -0.000001118 7 7 0.000000197 0.000000408 0.000003070 8 7 0.000000195 -0.000000898 0.000004658 9 7 -0.000000433 0.000001866 -0.000000503 10 6 -0.000000056 0.000000009 0.000000287 11 6 0.000000122 -0.000000283 -0.000001345 12 6 0.000000195 -0.000001127 0.000001035 13 6 -0.000000153 0.000000385 0.000000140 14 6 -0.000000139 0.000000875 -0.000002341 15 6 0.000000192 -0.000000473 -0.000001390 16 6 0.000000219 -0.000000654 -0.000000009 17 6 -0.000000326 0.000001707 0.000000475 18 6 0.000000273 -0.000000957 -0.000001364 19 6 -0.000000090 -0.000000338 -0.000000194 20 6 -0.000000458 0.000001935 0.000000516 21 6 0.000000057 -0.000001499 0.000003345 22 6 0.000000504 -0.000002164 -0.000001613 23 6 0.000000009 0.000000958 0.000000319 24 6 0.000000096 -0.000000448 -0.000001230 25 6 -0.000000316 -0.000000073 0.000004464 26 6 0.000000291 -0.000001101 -0.000001510 27 6 -0.000000200 0.000000913 -0.000000800 28 6 0.000000007 -0.000000585 -0.000001244 29 6 -0.000000284 0.000001507 -0.000000525 30 6 -0.000000096 0.000000801 -0.000000886 31 6 -0.000000044 0.000001454 -0.000000758 32 1 0.000000264 -0.000001176 -0.000001633 33 1 0.000000164 -0.000001189 0.000001191 34 1 0.000000291 -0.000001993 0.000000862 35 1 -0.000000268 0.000001692 -0.000001982 36 1 -0.000000182 0.000001301 -0.000002292 37 1 -0.000000017 0.000000563 -0.000003377 38 1 -0.000000272 0.000001392 0.000001448 39 1 -0.000000455 0.000002452 0.000000693 40 1 0.000000267 -0.000001155 -0.000000240 41 1 -0.000000568 0.000002985 0.000000740 42 1 0.000000306 -0.000002383 0.000003113 43 1 0.000000663 -0.000003154 -0.000001860 44 1 -0.000000330 0.000001017 0.000005166 45 1 0.000000452 -0.000002191 -0.000001763 46 1 -0.000000246 0.000001491 -0.000000608 47 1 0.000000274 -0.000001128 -0.000001459 48 1 -0.000000471 0.000002572 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005166 RMS 0.000001401 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 0.000000061 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= 4.09D-12 DEPred=-7.80D-12 R=-5.24D-01 Trust test=-5.24D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.39894010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 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0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.565817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718927 2.571741 2 9 0 -3.568844 -1.114892 1.743969 3 9 0 -7.012107 -1.112384 -1.424104 4 8 0 -0.871093 0.270644 -1.266927 5 7 0 -2.118274 2.042417 0.710909 6 7 0 1.546827 -1.022794 0.238434 7 7 0 -1.809885 2.736475 -0.406700 8 7 0 -3.471610 3.764256 0.718487 9 7 0 8.643730 0.965792 -1.664687 10 6 0 -1.558203 -0.216454 -0.142136 11 6 0 -0.888697 -1.568560 0.262964 12 6 0 -1.428099 0.804233 1.013358 13 6 0 -3.036803 -0.461672 -0.473980 14 6 0 -0.805888 -2.525799 -0.929206 15 6 0 0.475543 -1.388852 0.874219 16 6 0 -3.968697 -0.894950 0.470477 17 6 0 -3.518002 -0.261937 -1.770238 18 6 0 2.648913 -0.973420 1.062964 19 6 0 -5.305002 -1.120587 0.183569 20 6 0 -4.850688 -0.475110 -2.109725 21 6 0 -3.110387 2.667006 1.365016 22 6 0 2.401550 -1.319413 2.369138 23 6 0 -5.723640 -0.901303 -1.120665 24 6 0 3.943681 -0.566210 0.497769 25 6 0 -2.651699 3.756998 -0.358192 26 6 0 5.123770 -0.594114 1.256838 27 6 0 4.009840 -0.136001 -0.835984 28 6 0 6.332517 -0.201081 0.706614 29 6 0 5.213809 0.258746 -1.397606 30 6 0 6.385055 0.229424 -0.627725 31 6 0 7.630032 0.635242 -1.199690 32 1 0 -1.532170 -2.011893 1.029102 33 1 0 -0.368576 1.026926 1.163445 34 1 0 -1.846985 0.412227 1.940039 35 1 0 -0.149316 -2.116049 -1.698039 36 1 0 -1.796397 -2.689572 -1.361317 37 1 0 -0.407147 -3.491228 -0.606850 38 1 0 -1.060922 1.227243 -1.329384 39 1 0 -2.812348 0.063000 -2.526409 40 1 0 -5.990984 -1.455143 0.952523 41 1 0 -5.211071 -0.316710 -3.119869 42 1 0 -3.525341 2.297336 2.292411 43 1 0 3.084629 -1.357199 3.205630 44 1 0 -2.664933 4.518228 -1.126197 45 1 0 5.105331 -0.931555 2.287851 46 1 0 3.098923 -0.115231 -1.423531 47 1 0 7.238911 -0.227555 1.301992 48 1 0 5.253859 0.591220 -2.429517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617011 4.273531 6.296787 0.000000 5 N 5.082195 3.624909 6.201665 2.933679 0.000000 6 N 2.562474 5.333405 8.719369 3.128166 4.801220 7 N 5.938600 4.748930 6.550720 2.775184 1.351247 8 N 7.163033 4.986698 6.395892 4.786427 2.190047 9 N 9.353605 12.848936 15.794997 9.548471 11.073540 10 C 3.865664 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678642 2.966416 6.387158 2.407213 1.449454 13 C 5.018517 2.372564 4.138744 2.419784 2.918581 14 C 3.914556 4.095174 6.384342 2.817516 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304435 16 C 5.229345 1.352789 3.591526 3.737958 3.479942 17 C 6.259274 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256540 9.976980 4.400742 5.652016 19 C 6.534989 2.334336 2.344971 4.868163 4.520831 20 C 7.403644 4.111375 2.355404 4.135654 4.664762 21 C 5.965190 3.828387 6.106259 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143874 5.872004 23 C 7.496050 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634926 11.136480 5.195817 6.602852 25 C 7.080361 5.384752 6.622704 4.018834 2.089810 26 C 4.705028 8.721815 12.439275 6.561674 7.726353 27 C 4.975407 8.065410 11.080727 4.916765 6.685219 28 C 6.079800 9.997405 13.544350 7.483941 8.743521 29 C 6.293332 9.428222 12.302590 6.086317 7.834970 30 C 6.767834 10.320477 13.487721 7.284364 8.796902 31 C 8.192771 11.710804 14.747772 8.509205 10.032945 32 H 2.768926 2.337453 6.071001 3.304352 4.108794 33 H 3.281894 3.894369 7.443692 2.594454 2.073030 34 H 3.417211 2.309834 6.349833 3.355152 2.059582 35 H 4.381184 4.954080 6.941202 2.530439 5.193522 36 H 4.784090 3.906915 5.449320 3.102897 5.175851 37 H 3.818374 4.601049 7.067694 3.847418 5.940174 38 H 5.212739 4.606601 6.395266 0.977250 2.438298 39 H 6.468843 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223905 41 H 8.359243 5.195278 2.598546 4.755396 5.459463 42 H 5.871455 3.456296 6.131575 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188810 6.697105 44 H 8.014254 6.386466 7.119723 4.612986 3.131044 45 H 4.436514 8.693143 12.674526 7.056867 7.969424 46 H 4.904956 7.449261 10.160080 3.991797 6.035761 47 H 6.779534 10.853123 14.536369 8.521719 9.646712 48 H 7.116724 9.908022 12.424453 6.242549 8.143500 6 7 8 9 10 6 N 0.000000 7 N 5.080927 0.000000 8 N 6.952050 2.254708 0.000000 9 N 7.611989 10.676887 12.660663 0.000000 10 C 3.230515 2.975421 4.499761 10.382452 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576132 2.428144 3.608964 10.423040 1.547222 13 C 4.672479 3.426076 4.412426 11.827523 1.535093 14 C 3.026165 5.382615 7.027500 10.100863 2.553141 15 C 1.298411 4.886948 6.492980 8.871847 2.558050 16 C 5.521883 4.314760 4.692207 12.926507 2.578009 17 C 5.501468 3.710441 4.733512 12.224000 2.548253 18 C 1.377274 5.983654 7.747583 6.865745 4.441294 19 C 6.852746 5.238433 5.244917 14.224491 3.868079 20 C 6.836812 4.739309 5.279475 13.578423 3.844316 21 C 6.047599 2.198888 1.323797 12.256937 3.604875 22 C 2.314830 6.472379 7.941181 7.775521 4.816914 23 C 7.397405 5.390793 5.497414 14.498391 4.333290 24 C 2.453697 6.695470 8.590005 5.395712 5.550003 25 C 6.389835 1.323809 1.353345 11.708308 4.126832 26 C 3.743719 7.869928 9.652242 4.833087 6.837289 27 C 2.829701 6.504199 8.579072 4.834629 5.611684 28 C 4.878241 8.727394 10.575676 3.510893 7.936250 29 C 4.214941 7.513542 9.602237 3.512208 6.903779 30 C 5.072153 8.572702 10.557518 2.592130 7.970568 31 C 6.467045 9.703404 11.692587 1.163215 9.288028 32 H 3.329218 4.968465 6.100967 10.939472 2.143846 33 H 2.953940 2.732267 4.161704 9.445831 2.160034 34 H 4.058658 3.303133 3.920165 11.106556 2.194103 35 H 2.796790 5.288860 7.173230 9.317538 2.830947 36 H 4.063803 5.509397 6.984541 11.065712 2.767571 37 H 3.259706 6.386863 7.986833 10.144083 3.502147 38 H 3.784319 1.920956 4.054828 9.713962 1.934194 39 H 5.275008 3.556060 4.966213 11.523859 2.708456 40 H 7.583894 6.074432 5.800357 15.062721 4.730980 41 H 7.579309 5.315194 5.866258 13.989920 4.713851 42 H 6.400701 3.228131 2.152203 12.865377 4.014448 43 H 3.358707 7.332350 8.683285 7.747250 5.836499 44 H 7.092536 2.103195 2.149897 11.865734 4.960892 45 H 4.107480 8.278603 9.903407 5.634070 7.128737 46 H 2.448428 5.767371 7.925311 5.654349 4.831257 47 H 5.844945 9.673976 11.445099 3.492675 8.914866 48 H 4.844078 7.654436 9.803667 3.495210 7.231089 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823890 4.489790 17 C 3.571333 3.640443 1.397044 3.631524 4.920517 18 C 3.675442 4.447981 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827835 20 C 4.745804 4.806713 2.442544 4.686081 6.173134 21 C 4.908203 2.534498 3.629869 6.126940 5.435969 22 C 3.914558 4.584127 6.196348 4.756270 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940820 5.567761 7.048573 5.332415 3.584192 25 C 5.644075 3.478099 4.237793 6.573174 6.146402 26 C 6.171473 6.703853 8.343154 6.608407 4.731175 27 C 5.220687 5.820248 7.063447 5.376901 4.121369 28 C 7.362931 7.831468 9.447003 7.683557 5.978548 29 C 6.583093 7.086977 8.333348 6.649048 5.506989 30 C 7.545432 8.004308 9.448422 7.706608 6.308485 31 C 8.919912 9.326086 10.747616 9.012774 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575300 34 H 2.766662 1.089895 2.829638 4.236561 3.126339 35 H 2.166094 4.185094 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699910 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408775 2.736468 3.782923 3.749739 39 H 3.760721 3.872406 2.130287 3.644011 4.947967 40 H 5.149922 5.091994 3.427693 5.618935 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100559 2.874675 3.937475 6.406003 5.621950 43 H 4.948866 5.462834 7.198154 5.796431 3.499115 44 H 6.491054 4.461078 5.036177 7.287879 6.982682 45 H 6.358798 6.879171 8.610624 6.916183 4.862346 46 H 4.567005 5.222812 6.218424 4.615489 3.712666 47 H 8.302763 8.732980 10.430685 8.659039 6.875663 48 H 7.045928 7.519796 8.582994 6.977627 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003734 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771529 4.309835 6.820079 4.534095 4.997536 22 C 6.660715 7.300259 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919250 7.804687 1.470268 9.270608 9.173235 25 C 4.905283 4.346976 7.245207 5.578921 5.080764 26 C 9.131364 9.162628 2.511250 10.497064 10.527949 27 C 8.120338 7.586639 2.481812 9.422058 8.958033 28 C 10.327256 10.157323 3.780532 11.685500 11.535637 29 C 9.441354 8.755255 3.761825 10.726046 10.116311 30 C 10.472366 9.980847 4.273642 11.795684 11.354938 31 C 11.817845 11.198621 5.702538 13.126745 12.563017 32 H 2.737934 3.852555 4.308251 3.967822 4.819388 33 H 4.139406 4.492944 3.621701 5.471770 5.749702 34 H 2.893093 4.124675 4.785643 4.170442 5.119588 35 H 4.558642 3.845905 4.093755 5.577857 4.996505 36 H 3.360806 3.004088 5.346316 4.142305 3.846121 37 H 4.537172 4.632408 4.297341 5.498517 5.576796 38 H 4.024718 2.906759 4.932456 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702256 4.801567 7.094420 4.392790 5.368594 43 H 7.579191 8.339879 2.219944 8.920467 9.591680 44 H 5.792380 4.898214 7.949062 6.362522 5.538797 45 H 9.254305 9.553970 2.745194 10.622559 10.893545 46 H 7.358428 6.627625 2.668643 8.615071 7.987282 47 H 11.258210 11.187088 4.656342 12.625297 12.564214 48 H 9.781319 8.837877 4.629392 11.011269 10.165687 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073513 8.852811 0.000000 24 C 7.808052 2.539194 9.807584 0.000000 25 C 2.089957 7.664438 5.631870 7.932328 0.000000 26 C 8.857085 3.028820 11.109149 1.403416 9.055298 27 C 7.962341 3.776224 9.767669 1.402980 7.730448 28 C 9.890796 4.412160 12.213934 2.425587 9.875035 29 C 9.095275 4.958604 11.002282 2.426154 8.670892 30 C 10.003812 5.220000 12.171361 2.803584 9.704605 31 C 11.227751 6.625273 13.442015 4.232498 10.778102 32 H 4.949313 4.213001 4.839766 5.688343 6.038049 33 H 3.201253 3.825258 6.132857 4.645080 3.870571 34 H 2.647804 4.607902 5.110941 6.047255 4.137260 35 H 6.405300 4.866568 5.734288 4.896549 6.523021 36 H 6.152429 5.780691 4.321927 6.396355 6.579975 37 H 7.008539 4.632717 5.936061 5.357762 7.591879 38 H 3.678725 5.670382 5.129835 5.621477 3.142205 39 H 4.691787 7.284379 3.373665 7.428693 4.286327 40 H 5.045801 8.512335 2.162480 9.984717 6.327338 41 H 5.781836 9.438570 2.145062 9.846777 5.547283 42 H 1.081159 6.943688 5.168452 8.197983 3.149533 43 H 7.613167 1.080622 9.823964 2.948923 8.471204 44 H 3.135537 8.483200 6.223105 8.494855 1.081424 45 H 9.016612 2.732668 11.352776 2.165018 9.442224 46 H 7.353391 4.039891 8.862689 2.146716 7.014183 47 H 10.746647 5.072575 13.204201 3.408813 10.791526 48 H 9.416368 5.900278 11.155546 3.409577 8.764153 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140960 8.076901 7.520169 8.393511 33 H 5.727334 4.951832 6.827982 6.189677 7.032484 34 H 7.076081 6.504557 8.294681 7.811418 8.625157 35 H 6.233219 4.686396 7.173815 5.873076 7.024587 36 H 7.689888 6.364675 8.749181 7.605057 8.717503 37 H 6.515953 5.551560 7.614022 6.803143 7.744527 38 H 6.946675 5.273946 7.800534 6.349401 7.545233 39 H 8.816276 7.031315 9.703130 8.107510 9.392813 40 H 11.152208 10.244773 12.389585 11.576179 12.589730 41 H 11.226818 9.501262 12.161815 10.581846 11.873466 42 H 9.178236 8.513926 10.292434 9.702825 10.536575 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616590 8.142400 10.324010 8.960549 10.027194 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349584 3.256749 0.000000 34 H 9.986065 2.608692 1.779508 0.000000 35 H 8.266572 3.059483 4.256108 4.744458 0.000000 36 H 9.996903 2.498633 4.714387 4.530195 1.776284 37 H 9.054030 2.475975 4.852746 4.878191 1.774341 38 H 8.712059 4.034418 2.594931 3.459953 3.484901 39 H 10.541867 4.311113 4.529481 4.582907 3.539236 40 H 13.947538 4.494092 6.149522 4.651342 6.448827 41 H 13.018726 5.798441 6.603173 6.119729 5.557030 42 H 11.806764 4.913057 3.585202 2.548466 6.840995 43 H 6.636065 5.145942 4.666818 5.390121 5.922856 44 H 11.003149 6.969286 4.764967 5.189420 7.118214 45 H 4.581693 6.841637 5.921452 7.089529 6.700871 46 H 4.598290 5.573128 4.474429 6.004483 3.824877 47 H 2.675035 8.954897 7.711470 9.130714 8.194662 48 H 2.675932 8.049126 6.686628 8.339488 6.087583 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818033 0.000000 39 H 3.156936 4.701302 2.419881 0.000000 40 H 4.946941 6.144634 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500049 4.299845 42 H 6.419363 7.185842 4.509530 5.359257 4.685700 43 H 6.815910 5.592994 6.665679 8.345512 9.351622 44 H 7.263747 8.337788 3.666705 4.672407 7.145967 45 H 8.002556 6.731912 7.467762 9.319650 11.188631 46 H 5.531298 4.935266 4.372117 6.015915 9.490385 47 H 9.736094 8.529797 8.827672 10.759595 13.291321 48 H 7.849252 7.213563 6.441372 8.084065 11.919408 41 42 43 44 45 41 H 0.000000 42 H 6.242411 0.000000 43 H 10.483949 7.607976 0.000000 44 H 5.816715 4.166478 9.292084 0.000000 45 H 11.664031 9.214894 2.259808 10.086271 0.000000 46 H 8.483758 7.969290 4.792893 7.401310 4.297257 47 H 13.212223 11.100681 4.707228 11.247430 2.453507 48 H 10.526903 10.113446 6.344824 8.934613 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740152 0.0625196 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3882438385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1606 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3652 230. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002137 -0.000001522 2 9 0.000000313 -0.000001939 -0.000000366 3 9 -0.000000064 0.000001223 0.000000313 4 8 -0.000000479 0.000001150 0.000000699 5 7 0.000000553 -0.000001434 0.000002669 6 7 0.000000133 0.000000432 -0.000001380 7 7 -0.000000794 0.000000250 0.000003426 8 7 -0.000000161 -0.000000708 0.000004127 9 7 -0.000000139 0.000001972 -0.000000592 10 6 0.000000059 0.000000196 -0.000000103 11 6 0.000000071 -0.000000350 -0.000001270 12 6 0.000000100 -0.000001024 0.000001371 13 6 0.000000084 0.000000345 0.000000356 14 6 -0.000000037 0.000000932 -0.000002225 15 6 0.000000210 -0.000001619 -0.000001495 16 6 -0.000000057 -0.000000528 -0.000000201 17 6 -0.000000340 0.000001602 0.000000432 18 6 0.000000214 -0.000001124 -0.000001386 19 6 0.000000333 -0.000000378 0.000000150 20 6 -0.000000227 0.000002045 0.000000482 21 6 0.000000370 -0.000001384 0.000003343 22 6 0.000000419 -0.000002658 -0.000001874 23 6 -0.000000517 0.000000929 0.000000120 24 6 0.000000077 -0.000000366 -0.000001203 25 6 -0.000000065 0.000000958 0.000004303 26 6 0.000000156 -0.000001234 -0.000001367 27 6 -0.000000063 0.000000964 -0.000000733 28 6 0.000000376 -0.000000527 -0.000001321 29 6 -0.000000310 0.000001580 -0.000000797 30 6 -0.000000175 0.000000754 -0.000000784 31 6 -0.000000498 0.000001336 -0.000000592 32 1 0.000000210 -0.000000967 -0.000001720 33 1 0.000000230 -0.000001229 0.000001196 34 1 0.000000447 -0.000002103 0.000000843 35 1 -0.000000219 0.000001686 -0.000002102 36 1 -0.000000174 0.000001299 -0.000002307 37 1 -0.000000003 0.000000604 -0.000003339 38 1 -0.000000294 0.000001090 0.000001663 39 1 -0.000000486 0.000002453 0.000000632 40 1 0.000000137 -0.000001138 -0.000000325 41 1 -0.000000557 0.000002980 0.000000730 42 1 0.000000455 -0.000002562 0.000003019 43 1 0.000000578 -0.000003204 -0.000001830 44 1 -0.000000325 0.000001049 0.000005130 45 1 0.000000450 -0.000002179 -0.000001843 46 1 -0.000000272 0.000001517 -0.000000584 47 1 0.000000205 -0.000001138 -0.000001510 48 1 -0.000000445 0.000002584 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005130 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000112 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= 3.46D-11 DEPred=-2.57D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.68579765D-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: 0.38385 0.61615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 0.00000 0.00000 2.64926 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.319129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718968 2.571737 2 9 0 -3.568842 -1.114870 1.743982 3 9 0 -7.012119 -1.112371 -1.424076 4 8 0 -0.871095 0.270610 -1.266944 5 7 0 -2.118244 2.042417 0.710880 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809857 2.736458 -0.406739 8 7 0 -3.471554 3.764277 0.718452 9 7 0 8.643703 0.965873 -1.664659 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568577 0.262967 12 6 0 -1.428081 0.804228 1.013340 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805901 -2.525826 -0.929195 15 6 0 0.475537 -1.388873 0.874221 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518008 -0.261957 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120568 0.183589 20 6 0 -4.850697 -0.475122 -2.109714 21 6 0 -3.110341 2.667029 1.364990 22 6 0 2.401548 -1.319452 2.369134 23 6 0 -5.723649 -0.901297 -1.120645 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651653 3.756996 -0.358233 26 6 0 5.123768 -0.594163 1.256826 27 6 0 4.009816 -0.135934 -0.835958 28 6 0 6.332511 -0.201109 0.706608 29 6 0 5.213781 0.258834 -1.397575 30 6 0 6.385036 0.229464 -0.627709 31 6 0 7.630008 0.635304 -1.199668 32 1 0 -1.532181 -2.011898 1.029109 33 1 0 -0.368555 1.026911 1.163418 34 1 0 -1.846967 0.412236 1.940026 35 1 0 -0.149325 -2.116087 -1.698031 36 1 0 -1.796411 -2.689596 -1.361305 37 1 0 -0.407166 -3.491255 -0.606831 38 1 0 -1.060916 1.227210 -1.329409 39 1 0 -2.812356 0.062966 -2.526413 40 1 0 -5.990989 -1.455109 0.952550 41 1 0 -5.211083 -0.316732 -3.119858 42 1 0 -3.525292 2.297374 2.292393 43 1 0 3.084629 -1.357245 3.205624 44 1 0 -2.664883 4.518218 -1.126247 45 1 0 5.105340 -0.931660 2.287821 46 1 0 3.098891 -0.115128 -1.423493 47 1 0 7.238912 -0.227621 1.301974 48 1 0 5.253820 0.591361 -2.429469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801190 7 N 5.938623 4.748932 6.550724 2.775182 1.351247 8 N 7.163055 4.986708 6.395914 4.786428 2.190048 9 N 9.353604 12.848914 15.794991 9.548453 11.073465 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828396 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634913 11.136476 5.195811 6.602814 25 C 7.080384 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439274 6.561679 7.726341 27 C 4.975406 8.065387 11.080719 4.916738 6.685135 28 C 6.079799 9.997395 13.544348 7.483941 8.743494 29 C 6.293331 9.428197 12.302582 6.086289 7.834879 30 C 6.767833 10.320458 13.487716 7.284350 8.796839 31 C 8.192769 11.710783 14.747766 8.509188 10.032875 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281918 3.894370 7.443695 2.594455 2.073030 34 H 3.417229 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818353 4.601056 7.067699 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456307 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697113 44 H 8.014278 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693145 12.674527 7.056882 7.969444 46 H 4.904955 7.449231 10.160069 3.991753 6.035648 47 H 6.779534 10.853117 14.536369 8.521725 9.646700 48 H 7.116723 9.907992 12.424443 6.242511 8.143383 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611989 10.676809 12.660559 0.000000 10 C 3.230503 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422986 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926490 2.578010 17 C 5.501463 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238436 5.244934 14.224477 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047568 2.198887 1.323798 12.256845 3.604879 22 C 2.314830 6.472388 7.941183 7.775519 4.816918 23 C 7.397401 5.390797 5.497435 14.498382 4.333290 24 C 2.453697 6.695434 8.589958 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708210 4.126834 26 C 3.743718 7.869920 9.652224 4.833087 6.837287 27 C 2.829702 6.504111 8.578971 4.834629 5.611656 28 C 4.878240 8.727371 10.575638 3.510892 7.936244 29 C 4.214942 7.513445 9.602122 3.512208 6.903750 30 C 5.072153 8.572638 10.557434 2.592130 7.970549 31 C 6.467045 9.703331 11.692491 1.163215 9.288007 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953904 2.732269 4.161703 9.445768 2.160033 34 H 4.058633 3.303134 3.920167 11.106503 2.194103 35 H 2.796799 5.288855 7.173233 9.317561 2.830948 36 H 4.063811 5.509395 6.984553 11.065733 2.767571 37 H 3.259724 6.386860 7.986839 10.144123 3.502147 38 H 3.784304 1.920953 4.054827 9.713924 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074436 5.800375 15.062707 4.730981 41 H 7.579307 5.315198 5.866279 13.989917 4.713850 42 H 6.400670 3.228130 2.152204 12.865286 4.014451 43 H 3.358708 7.332364 8.683291 7.747247 5.836505 44 H 7.092507 2.103195 2.149898 11.865629 4.960894 45 H 4.107477 8.278629 9.903427 5.634070 7.128745 46 H 2.448431 5.767247 7.925179 5.654349 4.831215 47 H 5.844944 9.673970 11.445079 3.492674 8.914865 48 H 4.844080 7.654307 9.803518 3.495211 7.231051 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173134 21 C 4.908206 2.534499 3.629879 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048565 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146400 26 C 6.171472 6.703843 8.343153 6.608403 4.731174 27 C 5.220689 5.820183 7.063428 5.376932 4.121370 28 C 7.362930 7.831448 9.446998 7.683559 5.978547 29 C 6.583095 7.086910 8.333327 6.649081 5.506990 30 C 7.545432 8.004261 9.448408 7.706626 6.308485 31 C 8.919913 9.326034 10.747600 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462841 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358794 6.879186 8.610629 6.916164 4.862343 46 H 4.567009 5.222724 6.218396 4.615538 3.712667 47 H 8.302761 8.732972 10.430684 8.659034 6.875662 48 H 7.045932 7.519711 8.582967 6.977672 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820054 4.534111 4.997552 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131361 9.162628 2.511249 10.497061 10.527950 27 C 8.120319 7.586625 2.481812 9.422043 8.958024 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441333 8.755240 3.761825 10.726030 10.116301 30 C 10.472351 9.980839 4.273642 11.795672 11.354932 31 C 11.817828 11.198611 5.702537 13.126732 12.563011 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094393 4.392808 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538812 45 H 9.254308 9.553976 2.745193 10.622560 10.893549 46 H 7.358403 6.627605 2.668642 8.615052 7.987268 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781294 8.837857 4.629392 11.011249 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808007 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631884 7.932285 0.000000 26 C 8.857067 3.028821 11.109148 1.403415 9.055285 27 C 7.962249 3.776222 9.767659 1.402980 7.730349 28 C 9.890760 4.412160 12.213931 2.425587 9.875003 29 C 9.095173 4.958602 11.002271 2.426154 8.670779 30 C 10.003737 5.219999 12.171354 2.803583 9.704527 31 C 11.227666 6.625271 13.442007 4.232498 10.778011 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645040 3.870572 34 H 2.647805 4.607901 5.110943 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357780 7.591881 38 H 3.678724 5.670393 5.129835 5.621461 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286338 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197936 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223119 8.494812 1.081424 45 H 9.016628 2.732670 11.352778 2.165018 9.442248 46 H 7.353271 4.039889 8.862674 2.146716 7.014049 47 H 10.746628 5.072575 13.204201 3.408813 10.791513 48 H 9.416237 5.900276 11.155532 3.409577 8.764004 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727322 4.951751 6.827957 6.189596 7.032428 34 H 7.076069 6.504497 8.294659 7.811355 8.625111 35 H 6.233214 4.686430 7.173816 5.873111 7.024605 36 H 7.689885 6.364703 8.749183 7.605086 8.717519 37 H 6.515949 5.551613 7.614028 6.803196 7.744559 38 H 6.946677 5.273895 7.800527 6.349347 7.545202 39 H 8.816279 7.031303 9.703131 8.107497 9.392806 40 H 11.152204 10.244759 12.389579 11.576163 12.589718 41 H 11.226820 9.501256 12.161816 10.581839 11.873463 42 H 9.178215 8.513836 10.292395 9.702726 10.536500 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616578 8.142297 10.323977 8.960430 10.027112 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349523 3.256750 0.000000 34 H 9.986015 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054066 2.475975 4.852740 4.878191 1.774342 38 H 8.712023 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806679 4.913064 3.585198 2.548467 6.840999 43 H 6.636063 5.145942 4.666828 5.390124 5.922849 44 H 11.003054 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921470 7.089540 6.700850 46 H 4.598290 5.573133 4.474320 6.004405 3.824934 47 H 2.675034 8.954896 7.711459 9.130702 8.194656 48 H 2.675932 8.049132 6.686527 8.339410 6.087632 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592981 6.665693 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002538 6.731883 7.467783 9.319658 11.188631 46 H 5.531341 4.935343 4.372038 6.015895 9.490366 47 H 9.736089 8.529792 8.827675 10.759599 13.291317 48 H 7.849294 7.213635 6.441299 8.084046 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214905 2.259814 10.086297 0.000000 46 H 8.483748 7.969176 4.792889 7.401172 4.297256 47 H 13.212226 11.100658 4.707229 11.247418 2.453508 48 H 10.526893 10.113321 6.344820 8.934453 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889461509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3523. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3523. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3538 234. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000526 -0.000002592 -0.000001770 2 9 0.000000357 -0.000001888 -0.000000355 3 9 -0.000000233 0.000001220 0.000000261 4 8 -0.000000232 0.000001216 0.000000512 5 7 0.000000013 -0.000000717 0.000002540 6 7 0.000000077 -0.000000227 -0.000001253 7 7 -0.000000122 0.000000343 0.000003176 8 7 -0.000000019 -0.000000892 0.000004626 9 7 -0.000000344 0.000001884 -0.000000533 10 6 -0.000000038 0.000000083 0.000000186 11 6 0.000000093 -0.000000331 -0.000001358 12 6 0.000000174 -0.000001085 0.000001182 13 6 -0.000000076 0.000000377 0.000000155 14 6 -0.000000100 0.000000899 -0.000002322 15 6 0.000000214 -0.000000883 -0.000001389 16 6 0.000000121 -0.000000597 -0.000000098 17 6 -0.000000313 0.000001668 0.000000488 18 6 0.000000224 -0.000001023 -0.000001386 19 6 0.000000044 -0.000000361 -0.000000076 20 6 -0.000000365 0.000001976 0.000000514 21 6 0.000000176 -0.000001517 0.000003381 22 6 0.000000460 -0.000002348 -0.000001667 23 6 -0.000000171 0.000000949 0.000000255 24 6 0.000000120 -0.000000409 -0.000001203 25 6 -0.000000089 0.000000218 0.000004315 26 6 0.000000256 -0.000001138 -0.000001450 27 6 -0.000000149 0.000000930 -0.000000805 28 6 0.000000129 -0.000000544 -0.000001303 29 6 -0.000000229 0.000001527 -0.000000605 30 6 -0.000000100 0.000000798 -0.000000877 31 6 -0.000000271 0.000001399 -0.000000662 32 1 0.000000248 -0.000001104 -0.000001651 33 1 0.000000187 -0.000001210 0.000001195 34 1 0.000000353 -0.000002028 0.000000836 35 1 -0.000000258 0.000001686 -0.000002012 36 1 -0.000000171 0.000001306 -0.000002288 37 1 -0.000000015 0.000000584 -0.000003358 38 1 -0.000000282 0.000001312 0.000001524 39 1 -0.000000472 0.000002453 0.000000676 40 1 0.000000224 -0.000001152 -0.000000269 41 1 -0.000000570 0.000002986 0.000000729 42 1 0.000000369 -0.000002418 0.000003031 43 1 0.000000631 -0.000003170 -0.000001854 44 1 -0.000000339 0.000001068 0.000005124 45 1 0.000000449 -0.000002179 -0.000001797 46 1 -0.000000262 0.000001494 -0.000000605 47 1 0.000000246 -0.000001129 -0.000001474 48 1 -0.000000468 0.000002565 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005124 RMS 0.000001398 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 0.000000018 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= -3.59D-11 DEPred=-4.32D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.48307777D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72131 0.27869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 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0.00000 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14088 D98 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 -0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 -0.00000 -0.00000 -0.00000 0.01134 D103 0.00403 0.00000 -0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 -0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.868130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718959 2.571738 2 9 0 -3.568843 -1.114876 1.743979 3 9 0 -7.012116 -1.112374 -1.424083 4 8 0 -0.871095 0.270617 -1.266940 5 7 0 -2.118249 2.042417 0.710888 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809862 2.736462 -0.406729 8 7 0 -3.471565 3.764273 0.718461 9 7 0 8.643709 0.965855 -1.664665 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568573 0.262966 12 6 0 -1.428085 0.804229 1.013344 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805898 -2.525820 -0.929198 15 6 0 0.475538 -1.388869 0.874220 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261952 -1.770236 18 6 0 2.648907 -0.973433 1.062964 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850695 -0.475119 -2.109717 21 6 0 -3.110350 2.667024 1.364997 22 6 0 2.401548 -1.319445 2.369135 23 6 0 -5.723647 -0.901298 -1.120650 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651661 3.756997 -0.358223 26 6 0 5.123767 -0.594148 1.256830 27 6 0 4.009821 -0.135953 -0.835965 28 6 0 6.332511 -0.201098 0.706611 29 6 0 5.213787 0.258810 -1.397583 30 6 0 6.385040 0.229456 -0.627713 31 6 0 7.630013 0.635291 -1.199673 32 1 0 -1.532179 -2.011897 1.029107 33 1 0 -0.368559 1.026913 1.163424 34 1 0 -1.846970 0.412233 1.940029 35 1 0 -0.149324 -2.116078 -1.698034 36 1 0 -1.796408 -2.689591 -1.361309 37 1 0 -0.407162 -3.491249 -0.606836 38 1 0 -1.060917 1.227217 -1.329402 39 1 0 -2.812354 0.062974 -2.526412 40 1 0 -5.990989 -1.455117 0.952543 41 1 0 -5.211080 -0.316726 -3.119861 42 1 0 -3.525301 2.297365 2.292398 43 1 0 3.084628 -1.357237 3.205625 44 1 0 -2.664892 4.518221 -1.126234 45 1 0 5.105336 -0.931628 2.287830 46 1 0 3.098899 -0.115158 -1.423504 47 1 0 7.238910 -0.227598 1.301980 48 1 0 5.253830 0.591323 -2.429483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938618 4.748933 6.550724 2.775182 1.351247 8 N 7.163050 4.986706 6.395911 4.786428 2.190048 9 N 9.353604 12.848919 15.794992 9.548457 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136476 5.195813 6.602821 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561677 7.726340 27 C 4.975406 8.065393 11.080721 4.916745 6.685155 28 C 6.079800 9.997397 13.544348 7.483940 8.743496 29 C 6.293331 9.428204 12.302583 6.086296 7.834900 30 C 6.767833 10.320462 13.487716 7.284353 8.796852 31 C 8.192770 11.710788 14.747767 8.509192 10.032889 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281912 3.894371 7.443695 2.594454 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175855 37 H 3.818358 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871468 3.456305 6.131593 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188820 6.697111 44 H 8.014272 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056877 7.969434 46 H 4.904955 7.449239 10.160072 3.991765 6.035676 47 H 6.779534 10.853118 14.536368 8.521722 9.646698 48 H 7.116723 9.908000 12.424445 6.242521 8.143411 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676825 12.660580 0.000000 10 C 3.230505 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422997 1.547222 13 C 4.672472 3.426077 4.412435 11.827510 1.535093 14 C 3.026173 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926494 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224480 3.868080 20 C 6.836809 4.739312 5.279492 13.578417 3.844316 21 C 6.047573 2.198887 1.323798 12.256864 3.604878 22 C 2.314830 6.472386 7.941182 7.775519 4.816917 23 C 7.397402 5.390797 5.497432 14.498384 4.333290 24 C 2.453698 6.695440 8.589967 5.395712 5.549993 25 C 6.389811 1.323809 1.353345 11.708230 4.126834 26 C 3.743719 7.869918 9.652223 4.833087 6.837286 27 C 2.829702 6.504132 8.578994 4.834629 5.611663 28 C 4.878240 8.727372 10.575642 3.510892 7.936244 29 C 4.214942 7.513468 9.602148 3.512208 6.903757 30 C 5.072153 8.572650 10.557451 2.592130 7.970553 31 C 6.467045 9.703346 11.692510 1.163215 9.288012 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445781 2.160033 34 H 4.058638 3.303134 3.920167 11.106514 2.194103 35 H 2.796798 5.288856 7.173232 9.317556 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767572 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934193 39 H 5.275005 3.556063 4.966224 11.523852 2.708455 40 H 7.583890 6.074436 5.800372 15.062710 4.730981 41 H 7.579307 5.315197 5.866275 13.989917 4.713850 42 H 6.400675 3.228130 2.152204 12.865305 4.014450 43 H 3.358708 7.332361 8.683290 7.747248 5.836503 44 H 7.092512 2.103195 2.149898 11.865651 4.960894 45 H 4.107478 8.278617 9.903415 5.634070 7.128742 46 H 2.448429 5.767279 7.925213 5.654349 4.831226 47 H 5.844944 9.673966 11.445078 3.492674 8.914864 48 H 4.844080 7.654339 9.803554 3.495211 7.231060 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196349 4.756265 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171472 6.703843 8.343152 6.608405 4.731174 27 C 5.220688 5.820198 7.063432 5.376924 4.121370 28 C 7.362930 7.831450 9.446998 7.683560 5.978547 29 C 6.583095 7.086925 8.333332 6.649072 5.506990 30 C 7.545432 8.004270 9.448411 7.706622 6.308485 31 C 8.919913 9.326045 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879179 8.610627 6.916170 4.862344 46 H 4.567008 5.222746 6.218404 4.615525 3.712667 47 H 8.302762 8.732970 10.430683 8.659037 6.875662 48 H 7.045930 7.519732 8.582974 6.977660 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820058 4.534108 4.997550 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905291 4.346986 7.245190 5.578932 5.080776 26 C 9.131361 9.162627 2.511249 10.497061 10.527949 27 C 8.120324 7.586628 2.481812 9.422046 8.958026 28 C 10.327250 10.157321 3.780532 11.685495 11.535635 29 C 9.441338 8.755243 3.761825 10.726033 10.116303 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702537 13.126735 12.563011 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392805 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949045 6.362532 5.538810 45 H 9.254306 9.553973 2.745193 10.622559 10.893547 46 H 7.358410 6.627610 2.668642 8.615057 7.987271 47 H 11.258207 11.187088 4.656342 12.625294 12.564215 48 H 9.781300 8.837862 4.629392 11.011254 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808015 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631883 7.932293 0.000000 26 C 8.857067 3.028821 11.109147 1.403415 9.055283 27 C 7.962270 3.776223 9.767661 1.402980 7.730372 28 C 9.890764 4.412160 12.213931 2.425587 9.875006 29 C 9.095196 4.958603 11.002273 2.426154 8.670805 30 C 10.003752 5.219999 12.171355 2.803583 9.704542 31 C 11.227683 6.625272 13.442008 4.232498 10.778029 32 H 4.949318 4.213000 4.839762 5.688345 6.038052 33 H 3.201252 3.825261 6.132859 4.645048 3.870572 34 H 2.647805 4.607901 5.110944 6.047230 4.137262 35 H 6.405303 4.866563 5.734296 4.896557 6.523021 36 H 6.152439 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357776 7.591881 38 H 3.678723 5.670390 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943684 5.168468 8.197945 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483205 6.223118 8.494820 1.081424 45 H 9.016619 2.732669 11.352777 2.165018 9.442236 46 H 7.353301 4.039890 8.862678 2.146716 7.014083 47 H 10.746627 5.072575 13.204200 3.408813 10.791510 48 H 9.416268 5.900277 11.155535 3.409577 8.764041 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727322 4.951770 6.827959 6.189614 7.032439 34 H 7.076069 6.504511 8.294662 7.811369 8.625120 35 H 6.233216 4.686421 7.173817 5.873102 7.024601 36 H 7.689886 6.364695 8.749183 7.605078 8.717515 37 H 6.515951 5.551599 7.614028 6.803182 7.744551 38 H 6.946675 5.273908 7.800526 6.349360 7.545208 39 H 8.816278 7.031306 9.703130 8.107500 9.392807 40 H 11.152204 10.244762 12.389580 11.576167 12.589721 41 H 11.226819 9.501257 12.161815 10.581840 11.873463 42 H 9.178215 8.513857 10.292400 9.702748 10.536515 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616576 8.142321 10.323980 8.960457 10.027128 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349536 3.256750 0.000000 34 H 9.986025 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530199 1.776284 37 H 9.054058 2.475975 4.852741 4.878191 1.774342 38 H 8.712030 4.034416 2.594930 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539238 40 H 13.947527 4.494091 6.149525 4.651345 6.448835 41 H 13.018722 5.798435 6.603174 6.119731 5.557035 42 H 11.806696 4.913063 3.585199 2.548466 6.840998 43 H 6.636063 5.145942 4.666825 5.390123 5.922850 44 H 11.003073 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841635 5.921461 7.089534 6.700857 46 H 4.598290 5.573132 4.474347 6.004425 3.824918 47 H 2.675034 8.954897 7.711458 9.130702 8.194659 48 H 2.675932 8.049131 6.686552 8.339429 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002544 6.731893 7.467775 9.319656 11.188630 46 H 5.531329 4.935321 4.372059 6.015900 9.490371 47 H 9.736092 8.529795 8.827672 10.759597 13.291318 48 H 7.849283 7.213616 6.441317 8.084051 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664033 9.214896 2.259812 10.086285 0.000000 46 H 8.483750 7.969204 4.792890 7.401207 4.297257 47 H 13.212225 11.100658 4.707229 11.247414 2.453507 48 H 10.526895 10.113351 6.344821 8.934492 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888037877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3278 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3385 2499. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000002609 -0.000001804 2 9 0.000000355 -0.000001877 -0.000000376 3 9 -0.000000230 0.000001223 0.000000268 4 8 -0.000000239 0.000001239 0.000000516 5 7 0.000000064 -0.000000782 0.000002531 6 7 0.000000107 -0.000000221 -0.000001231 7 7 -0.000000147 0.000000331 0.000003168 8 7 0.000000021 -0.000000829 0.000004557 9 7 -0.000000364 0.000001895 -0.000000521 10 6 -0.000000011 0.000000078 0.000000162 11 6 0.000000084 -0.000000305 -0.000001333 12 6 0.000000171 -0.000001078 0.000001163 13 6 -0.000000079 0.000000374 0.000000161 14 6 -0.000000098 0.000000890 -0.000002322 15 6 0.000000196 -0.000000887 -0.000001366 16 6 0.000000103 -0.000000612 -0.000000069 17 6 -0.000000310 0.000001668 0.000000486 18 6 0.000000200 -0.000001016 -0.000001397 19 6 0.000000080 -0.000000351 -0.000000044 20 6 -0.000000384 0.000001969 0.000000509 21 6 0.000000180 -0.000001490 0.000003359 22 6 0.000000498 -0.000002340 -0.000001686 23 6 -0.000000188 0.000000954 0.000000217 24 6 0.000000121 -0.000000415 -0.000001204 25 6 -0.000000151 0.000000234 0.000004378 26 6 0.000000216 -0.000001160 -0.000001463 27 6 -0.000000173 0.000000927 -0.000000768 28 6 0.000000122 -0.000000596 -0.000001191 29 6 -0.000000347 0.000001540 -0.000000652 30 6 -0.000000170 0.000000782 -0.000000846 31 6 -0.000000070 0.000001451 -0.000000753 32 1 0.000000252 -0.000001107 -0.000001652 33 1 0.000000188 -0.000001207 0.000001196 34 1 0.000000345 -0.000002030 0.000000844 35 1 -0.000000257 0.000001689 -0.000002013 36 1 -0.000000174 0.000001304 -0.000002293 37 1 -0.000000015 0.000000578 -0.000003357 38 1 -0.000000275 0.000001294 0.000001521 39 1 -0.000000465 0.000002447 0.000000675 40 1 0.000000213 -0.000001148 -0.000000272 41 1 -0.000000568 0.000002982 0.000000732 42 1 0.000000358 -0.000002428 0.000003063 43 1 0.000000631 -0.000003173 -0.000001855 44 1 -0.000000334 0.000001040 0.000005145 45 1 0.000000457 -0.000002198 -0.000001806 46 1 -0.000000251 0.000001513 -0.000000596 47 1 0.000000274 -0.000001140 -0.000001481 48 1 -0.000000456 0.000002598 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005145 RMS 0.000001399 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 0.000000020 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= 3.50D-11 DEPred=-3.87D-12 R=-9.05D+00 Trust test=-9.05D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.68703632D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 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D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.830104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718989 2.571737 2 9 0 -3.568842 -1.114855 1.743990 3 9 0 -7.012125 -1.112364 -1.424060 4 8 0 -0.871096 0.270590 -1.266954 5 7 0 -2.118227 2.042417 0.710863 6 7 0 1.546812 -1.022803 0.238440 7 7 0 -1.809841 2.736448 -0.406763 8 7 0 -3.471523 3.764289 0.718431 9 7 0 8.643688 0.965919 -1.664643 10 6 0 -1.558201 -0.216479 -0.142148 11 6 0 -0.888708 -1.568586 0.262970 12 6 0 -1.428071 0.804226 1.013328 13 6 0 -3.036807 -0.461684 -0.473975 14 6 0 -0.805908 -2.525842 -0.929187 15 6 0 0.475534 -1.388884 0.874222 16 6 0 -3.968700 -0.894932 0.470496 17 6 0 -3.518011 -0.261970 -1.770234 18 6 0 2.648902 -0.973446 1.062966 19 6 0 -5.305009 -1.120557 0.183601 20 6 0 -4.850702 -0.475131 -2.109708 21 6 0 -3.110315 2.667043 1.364974 22 6 0 2.401547 -1.319472 2.369133 23 6 0 -5.723654 -0.901293 -1.120634 24 6 0 3.943664 -0.566211 0.497776 25 6 0 -2.651628 3.756994 -0.358259 26 6 0 5.123769 -0.594199 1.256817 27 6 0 4.009800 -0.135888 -0.835941 28 6 0 6.332509 -0.201132 0.706603 29 6 0 5.213763 0.258892 -1.397555 30 6 0 6.385025 0.229488 -0.627700 31 6 0 7.629995 0.635340 -1.199656 32 1 0 -1.532187 -2.011900 1.029114 33 1 0 -0.368543 1.026903 1.163402 34 1 0 -1.846956 0.412242 1.940019 35 1 0 -0.149331 -2.116109 -1.698025 36 1 0 -1.796418 -2.689610 -1.361297 37 1 0 -0.407177 -3.491270 -0.606817 38 1 0 -1.060912 1.227191 -1.329424 39 1 0 -2.812359 0.062944 -2.526416 40 1 0 -5.990992 -1.455088 0.952566 41 1 0 -5.211090 -0.316748 -3.119853 42 1 0 -3.525263 2.297397 2.292381 43 1 0 3.084629 -1.357268 3.205622 44 1 0 -2.664856 4.518211 -1.126278 45 1 0 5.105347 -0.931734 2.287800 46 1 0 3.098871 -0.115056 -1.423467 47 1 0 7.238916 -0.227672 1.301959 48 1 0 5.253796 0.591455 -2.429438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617034 4.273532 6.296783 0.000000 5 N 5.082229 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333392 8.719365 3.128155 4.801173 7 N 5.938637 4.748932 6.550726 2.775180 1.351247 8 N 7.163068 4.986712 6.395927 4.786429 2.190048 9 N 9.353603 12.848902 15.794987 9.548442 11.073422 10 C 3.865682 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678674 2.966419 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918587 14 C 3.914539 4.095187 6.384352 2.817511 5.028015 15 C 1.750722 4.145909 7.837321 3.025211 4.304429 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664073 18 C 2.538467 6.256527 9.976976 4.400743 5.651984 19 C 6.534989 2.334335 2.344971 4.868161 4.520839 20 C 7.403647 4.111375 2.355404 4.135650 4.664771 21 C 5.965222 3.828401 6.106288 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143891 5.872011 23 C 7.496052 3.590946 1.340439 4.994200 5.001891 24 C 3.979873 7.634907 11.136474 5.195808 6.602792 25 C 7.080397 5.384761 6.622728 4.018835 2.089812 26 C 4.705028 8.721806 12.439273 6.561683 7.726339 27 C 4.975406 8.065373 11.080714 4.916721 6.685083 28 C 6.079799 9.997390 13.544347 7.483941 8.743482 29 C 6.293330 9.428182 12.302576 6.086272 7.834824 30 C 6.767832 10.320447 13.487712 7.284341 8.796803 31 C 8.192769 11.710772 14.747762 8.509178 10.032835 32 H 2.768924 2.337456 6.070993 3.304350 4.108797 33 H 3.281932 3.894371 7.443696 2.594455 2.073030 34 H 3.417238 2.309836 6.349836 3.355151 2.059583 35 H 4.381169 4.954093 6.941218 2.530435 5.193519 36 H 4.784076 3.906935 5.449334 3.102887 5.175856 37 H 3.818342 4.601061 7.067702 3.847414 5.940174 38 H 5.212767 4.606600 6.395265 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323331 3.857475 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459472 42 H 5.871482 3.456312 6.131608 4.880719 2.132127 43 H 2.447494 6.816436 11.110282 6.188830 6.697118 44 H 8.014291 6.386475 7.119747 4.612986 3.131045 45 H 4.436513 8.693147 12.674528 7.056892 7.969462 46 H 4.904954 7.449213 10.160062 3.991723 6.035574 47 H 6.779533 10.853115 14.536369 8.521729 9.646700 48 H 7.116722 9.907973 12.424436 6.242486 8.143310 6 7 8 9 10 6 N 0.000000 7 N 5.080883 0.000000 8 N 6.952002 2.254707 0.000000 9 N 7.611990 10.676765 12.660500 0.000000 10 C 3.230497 2.975420 4.499768 10.382417 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576089 2.428145 3.608966 10.422955 1.547223 13 C 4.672467 3.426078 4.412443 11.827497 1.535093 14 C 3.026181 5.382611 7.027510 10.100899 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521872 4.314762 4.692227 12.926481 2.578010 17 C 5.501461 3.710446 4.733537 12.223984 2.548252 18 C 1.377274 5.983629 7.747545 6.865744 4.441285 19 C 6.852738 5.238436 5.244943 14.224470 3.868080 20 C 6.836807 4.739314 5.279506 13.578412 3.844315 21 C 6.047550 2.198886 1.323798 12.256793 3.604881 22 C 2.314830 6.472394 7.941184 7.775518 4.816921 23 C 7.397399 5.390798 5.497446 14.498377 4.333290 24 C 2.453697 6.695414 8.589931 5.395712 5.549985 25 C 6.389789 1.323809 1.353345 11.708155 4.126836 26 C 3.743717 7.869921 9.652218 4.833087 6.837287 27 C 2.829704 6.504056 8.578908 4.834629 5.611638 28 C 4.878239 8.727361 10.575621 3.510892 7.936241 29 C 4.214943 7.513386 9.602052 3.512209 6.903732 30 C 5.072153 8.572601 10.557387 2.592131 7.970538 31 C 6.467045 9.703290 11.692437 1.163215 9.287995 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953884 2.732271 4.161703 9.445732 2.160033 34 H 4.058618 3.303134 3.920168 11.106473 2.194102 35 H 2.796804 5.288853 7.173236 9.317574 2.830948 36 H 4.063815 5.509394 6.984559 11.065746 2.767572 37 H 3.259734 6.386859 7.986842 10.144146 3.502147 38 H 3.784295 1.920952 4.054827 9.713902 1.934193 39 H 5.275002 3.556065 4.966235 11.523846 2.708454 40 H 7.583887 6.074436 5.800383 15.062700 4.730982 41 H 7.579305 5.315200 5.866291 13.989915 4.713850 42 H 6.400652 3.228129 2.152204 12.865234 4.014453 43 H 3.358708 7.332372 8.683294 7.747245 5.836508 44 H 7.092491 2.103195 2.149898 11.865571 4.960895 45 H 4.107474 8.278651 9.903447 5.634071 7.128752 46 H 2.448433 5.767167 7.925094 5.654350 4.831188 47 H 5.844943 9.673972 11.445076 3.492674 8.914866 48 H 4.844082 7.654226 9.803425 3.495211 7.231027 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447954 5.911969 4.279523 2.220753 19 C 4.439679 4.407254 2.451788 4.843040 5.827833 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629885 6.126950 5.435962 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182667 6.530476 24 C 4.940821 5.567713 7.048560 5.332430 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171470 6.703841 8.343153 6.608398 4.731173 27 C 5.220691 5.820142 7.063415 5.376953 4.121371 28 C 7.362929 7.831439 9.446996 7.683559 5.978546 29 C 6.583097 7.086868 8.333314 6.649101 5.506991 30 C 7.545432 8.004234 9.448400 7.706637 6.308485 31 C 8.919914 9.326005 10.747592 9.012806 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091998 3.427693 5.618950 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937492 6.406015 5.621940 43 H 4.948865 5.462844 7.198158 5.796420 3.499114 44 H 6.491055 4.461080 5.036189 7.287881 6.982680 45 H 6.358790 6.879199 8.610634 6.916149 4.862341 46 H 4.567012 5.222667 6.218378 4.615571 3.712669 47 H 8.302760 8.732971 10.430684 8.659029 6.875661 48 H 7.045934 7.519658 8.582950 6.977701 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771548 4.309856 6.820040 4.534119 4.997562 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919236 7.804680 1.470268 9.270597 9.173230 25 C 4.905296 4.346995 7.245175 5.578938 5.080786 26 C 9.131359 9.162629 2.511249 10.497060 10.527950 27 C 8.120307 7.586616 2.481812 9.422034 8.958017 28 C 10.327246 10.157321 3.780532 11.685491 11.535636 29 C 9.441321 8.755231 3.761825 10.726020 10.116294 30 C 10.472343 9.980833 4.273641 11.795666 11.354928 31 C 11.817819 11.198605 5.702537 13.126725 12.563007 32 H 2.737932 3.852545 4.308252 3.967818 4.819379 33 H 4.139408 4.492946 3.621665 5.471772 5.749705 34 H 2.893094 4.124677 4.785613 4.170444 5.119591 35 H 4.558656 3.845914 4.093758 5.577873 4.996517 36 H 3.360825 3.004089 5.346320 4.142325 3.846126 37 H 4.537182 4.632409 4.297352 5.498527 5.576799 38 H 4.024717 2.906759 4.932449 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702278 4.801588 7.094378 4.392818 5.368621 43 H 7.579189 8.339885 2.219944 8.920464 9.591683 44 H 5.792392 4.898232 7.949032 6.362538 5.538819 45 H 9.254311 9.553980 2.745192 10.622562 10.893552 46 H 7.358387 6.627591 2.668642 8.615039 7.987258 47 H 11.258206 11.187092 4.656342 12.625293 12.564218 48 H 9.781278 8.837844 4.629392 11.011236 10.165663 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073540 8.852810 0.000000 24 C 7.807981 2.539193 9.807577 0.000000 25 C 2.089958 7.664448 5.631892 7.932261 0.000000 26 C 8.857061 3.028821 11.109148 1.403415 9.055283 27 C 7.962191 3.776221 9.767652 1.402980 7.730287 28 C 9.890743 4.412160 12.213930 2.425587 9.874989 29 C 9.095110 4.958601 11.002263 2.426154 8.670711 30 C 10.003694 5.219998 12.171350 2.803583 9.704483 31 C 11.227617 6.625270 13.442002 4.232497 10.777960 32 H 4.949323 4.213000 4.839759 5.688345 6.038054 33 H 3.201250 3.825266 6.132860 4.645018 3.870572 34 H 2.647806 4.607901 5.110945 6.047207 4.137263 35 H 6.405305 4.866557 5.734304 4.896563 6.523022 36 H 6.152447 5.780683 4.321941 6.396368 6.579983 37 H 7.008547 4.632701 5.936069 5.357790 7.591883 38 H 3.678723 5.670400 5.129834 5.621452 3.142203 39 H 4.691804 7.284387 3.373665 7.428689 4.286345 40 H 5.045825 8.512331 2.162479 9.984705 6.327355 41 H 5.781862 9.438573 2.145062 9.846775 5.547307 42 H 1.081159 6.943681 5.168483 8.197910 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471220 44 H 3.135538 8.483211 6.223126 8.494788 1.081424 45 H 9.016646 2.732671 11.352780 2.165017 9.442270 46 H 7.353194 4.039887 8.862664 2.146716 7.013962 47 H 10.746623 5.072576 13.204201 3.408813 10.791512 48 H 9.416155 5.900275 11.155522 3.409578 8.763911 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140966 8.076901 7.520176 8.393515 33 H 5.727319 4.951701 6.827945 6.189546 7.032396 34 H 7.076064 6.504459 8.294648 7.811316 8.625084 35 H 6.233208 4.686452 7.173815 5.873132 7.024615 36 H 7.689880 6.364721 8.749182 7.605104 8.717529 37 H 6.515944 5.551646 7.614030 6.803231 7.744578 38 H 6.946681 5.273863 7.800525 6.349314 7.545184 39 H 8.816281 7.031294 9.703132 8.107488 9.392802 40 H 11.152202 10.244750 12.389576 11.576153 12.589711 41 H 11.226821 9.501251 12.161817 10.581834 11.873461 42 H 9.178206 8.513780 10.292377 9.702665 10.536457 43 H 2.922021 4.322261 4.257989 5.323008 5.301392 44 H 9.616577 8.142234 10.323964 8.960358 10.027067 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349489 3.256751 0.000000 34 H 9.985986 2.608695 1.779507 0.000000 35 H 8.266604 3.059483 4.256095 4.744455 0.000000 36 H 9.996934 2.498634 4.714382 4.530201 1.776284 37 H 9.054088 2.475975 4.852737 4.878190 1.774342 38 H 8.712002 4.034416 2.594931 3.459951 3.484897 39 H 10.541854 4.311103 4.529482 4.582908 3.539241 40 H 13.947517 4.494090 6.149526 4.651346 6.448844 41 H 13.018720 5.798430 6.603175 6.119732 5.557041 42 H 11.806631 4.913068 3.585196 2.548467 6.841001 43 H 6.636061 5.145942 4.666833 5.390125 5.922844 44 H 11.003000 6.969290 4.764968 5.189423 7.118213 45 H 4.581693 6.841630 5.921486 7.089551 6.700834 46 H 4.598290 5.573137 4.474250 6.004355 3.824972 47 H 2.675034 8.954895 7.711458 9.130700 8.194650 48 H 2.675932 8.049136 6.686464 8.339361 6.087663 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156928 4.701297 2.419882 0.000000 40 H 4.946964 6.144648 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419385 7.185852 4.509527 5.359274 4.685730 43 H 6.815901 5.592974 6.665701 8.345521 9.351617 44 H 7.263753 8.337790 3.666704 4.672424 7.145983 45 H 8.002524 6.731861 7.467798 9.319664 11.188632 46 H 5.531369 4.935394 4.371986 6.015881 9.490354 47 H 9.736084 8.529785 8.827680 10.759602 13.291317 48 H 7.849321 7.213682 6.441252 8.084033 11.919377 41 42 43 44 45 41 H 0.000000 42 H 6.242439 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816740 4.166479 9.292103 0.000000 45 H 11.664038 9.214919 2.259818 10.086322 0.000000 46 H 8.483740 7.969103 4.792886 7.401082 4.297256 47 H 13.212229 11.100651 4.707231 11.247419 2.453508 48 H 10.526886 10.113243 6.344817 8.934354 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893676593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2256 2127. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000532 -0.000002861 -0.000001919 2 9 0.000000377 -0.000001848 -0.000000394 3 9 -0.000000331 0.000001219 0.000000229 4 8 -0.000000105 0.000001286 0.000000435 5 7 -0.000000151 -0.000000497 0.000002492 6 7 0.000000002 -0.000000588 -0.000001119 7 7 0.000000204 0.000000398 0.000003073 8 7 0.000000186 -0.000000908 0.000004684 9 7 -0.000000430 0.000001867 -0.000000504 10 6 -0.000000062 0.000000008 0.000000296 11 6 0.000000115 -0.000000285 -0.000001344 12 6 0.000000195 -0.000001127 0.000001035 13 6 -0.000000159 0.000000385 0.000000135 14 6 -0.000000142 0.000000877 -0.000002343 15 6 0.000000198 -0.000000470 -0.000001400 16 6 0.000000222 -0.000000651 -0.000000013 17 6 -0.000000323 0.000001705 0.000000481 18 6 0.000000259 -0.000000971 -0.000001367 19 6 -0.000000093 -0.000000338 -0.000000198 20 6 -0.000000459 0.000001935 0.000000516 21 6 0.000000070 -0.000001524 0.000003349 22 6 0.000000497 -0.000002165 -0.000001592 23 6 0.000000025 0.000000962 0.000000326 24 6 0.000000109 -0.000000446 -0.000001231 25 6 -0.000000303 -0.000000069 0.000004439 26 6 0.000000334 -0.000001088 -0.000001521 27 6 -0.000000172 0.000000926 -0.000000825 28 6 0.000000017 -0.000000553 -0.000001342 29 6 -0.000000184 0.000001510 -0.000000475 30 6 -0.000000093 0.000000800 -0.000000886 31 6 -0.000000180 0.000001410 -0.000000697 32 1 0.000000266 -0.000001179 -0.000001633 33 1 0.000000165 -0.000001189 0.000001192 34 1 0.000000292 -0.000001993 0.000000862 35 1 -0.000000266 0.000001693 -0.000001984 36 1 -0.000000181 0.000001303 -0.000002290 37 1 -0.000000017 0.000000564 -0.000003377 38 1 -0.000000273 0.000001393 0.000001448 39 1 -0.000000456 0.000002452 0.000000693 40 1 0.000000270 -0.000001156 -0.000000238 41 1 -0.000000569 0.000002985 0.000000740 42 1 0.000000307 -0.000002374 0.000003101 43 1 0.000000665 -0.000003152 -0.000001858 44 1 -0.000000332 0.000001023 0.000005163 45 1 0.000000450 -0.000002193 -0.000001756 46 1 -0.000000255 0.000001490 -0.000000613 47 1 0.000000256 -0.000001129 -0.000001466 48 1 -0.000000477 0.000002565 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005163 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000061 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -4.09D-12 DEPred=-7.83D-12 R= 5.23D-01 Trust test= 5.23D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.59589391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 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 0.000446 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.755421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718925 2.571741 2 9 0 -3.568845 -1.114893 1.743968 3 9 0 -7.012106 -1.112385 -1.424106 4 8 0 -0.871093 0.270645 -1.266926 5 7 0 -2.118275 2.042417 0.710909 6 7 0 1.546827 -1.022794 0.238434 7 7 0 -1.809887 2.736475 -0.406699 8 7 0 -3.471612 3.764255 0.718487 9 7 0 8.643731 0.965789 -1.664688 10 6 0 -1.558203 -0.216454 -0.142135 11 6 0 -0.888696 -1.568560 0.262964 12 6 0 -1.428099 0.804234 1.013359 13 6 0 -3.036803 -0.461672 -0.473980 14 6 0 -0.805888 -2.525798 -0.929206 15 6 0 0.475543 -1.388851 0.874220 16 6 0 -3.968697 -0.894951 0.470476 17 6 0 -3.518001 -0.261937 -1.770238 18 6 0 2.648914 -0.973419 1.062964 19 6 0 -5.305002 -1.120587 0.183568 20 6 0 -4.850687 -0.475110 -2.109726 21 6 0 -3.110389 2.667006 1.365016 22 6 0 2.401550 -1.319411 2.369139 23 6 0 -5.723640 -0.901304 -1.120666 24 6 0 3.943681 -0.566210 0.497769 25 6 0 -2.651701 3.756998 -0.358191 26 6 0 5.123771 -0.594115 1.256837 27 6 0 4.009840 -0.136002 -0.835984 28 6 0 6.332517 -0.201082 0.706614 29 6 0 5.213810 0.258745 -1.397606 30 6 0 6.385056 0.229422 -0.627725 31 6 0 7.630033 0.635239 -1.199691 32 1 0 -1.532169 -2.011892 1.029102 33 1 0 -0.368577 1.026927 1.163445 34 1 0 -1.846986 0.412227 1.940039 35 1 0 -0.149316 -2.116048 -1.698039 36 1 0 -1.796397 -2.689571 -1.361317 37 1 0 -0.407146 -3.491227 -0.606850 38 1 0 -1.060922 1.227244 -1.329384 39 1 0 -2.812348 0.063000 -2.526409 40 1 0 -5.990984 -1.455144 0.952522 41 1 0 -5.211070 -0.316710 -3.119869 42 1 0 -3.525343 2.297335 2.292411 43 1 0 3.084629 -1.357196 3.205631 44 1 0 -2.664936 4.518228 -1.126196 45 1 0 5.105332 -0.931555 2.287851 46 1 0 3.098923 -0.115231 -1.423531 47 1 0 7.238911 -0.227557 1.301992 48 1 0 5.253860 0.591219 -2.429518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617010 4.273531 6.296787 0.000000 5 N 5.082194 3.624909 6.201665 2.933679 0.000000 6 N 2.562474 5.333406 8.719370 3.128167 4.801221 7 N 5.938599 4.748930 6.550719 2.775184 1.351247 8 N 7.163032 4.986697 6.395891 4.786427 2.190047 9 N 9.353605 12.848937 15.794997 9.548472 11.073544 10 C 3.865664 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678641 2.966416 6.387158 2.407213 1.449454 13 C 5.018517 2.372564 4.138744 2.419784 2.918581 14 C 3.914557 4.095174 6.384341 2.817516 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304435 16 C 5.229345 1.352789 3.591526 3.737958 3.479942 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256540 9.976980 4.400742 5.652017 19 C 6.534989 2.334336 2.344971 4.868163 4.520831 20 C 7.403644 4.111375 2.355404 4.135654 4.664762 21 C 5.965189 3.828386 6.106259 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143873 5.872004 23 C 7.496050 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634927 11.136480 5.195817 6.602854 25 C 7.080360 5.384751 6.622703 4.018834 2.089810 26 C 4.705028 8.721815 12.439275 6.561675 7.726355 27 C 4.975407 8.065410 11.080727 4.916765 6.685221 28 C 6.079800 9.997406 13.544350 7.483942 8.743523 29 C 6.293332 9.428223 12.302590 6.086317 7.834972 30 C 6.767834 10.320477 13.487722 7.284365 8.796905 31 C 8.192771 11.710805 14.747773 8.509206 10.032948 32 H 2.768926 2.337453 6.071001 3.304352 4.108794 33 H 3.281893 3.894369 7.443692 2.594454 2.073030 34 H 3.417210 2.309834 6.349833 3.355152 2.059582 35 H 4.381185 4.954080 6.941201 2.530439 5.193522 36 H 4.784090 3.906914 5.449320 3.102898 5.175851 37 H 3.818375 4.601049 7.067694 3.847418 5.940174 38 H 5.212738 4.606600 6.395266 0.977250 2.438298 39 H 6.468842 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223905 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871454 3.456295 6.131574 4.880717 2.132128 43 H 2.447495 6.816441 11.110286 6.188809 6.697105 44 H 8.014253 6.386466 7.119722 4.612987 3.131044 45 H 4.436514 8.693144 12.674526 7.056867 7.969426 46 H 4.904956 7.449262 10.160080 3.991798 6.035763 47 H 6.779534 10.853124 14.536369 8.521720 9.646714 48 H 7.116724 9.908023 12.424454 6.242550 8.143502 6 7 8 9 10 6 N 0.000000 7 N 5.080928 0.000000 8 N 6.952052 2.254708 0.000000 9 N 7.611989 10.676891 12.660667 0.000000 10 C 3.230516 2.975421 4.499761 10.382453 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576133 2.428144 3.608964 10.423042 1.547222 13 C 4.672479 3.426076 4.412425 11.827523 1.535093 14 C 3.026165 5.382615 7.027500 10.100862 2.553141 15 C 1.298411 4.886948 6.492980 8.871847 2.558050 16 C 5.521883 4.314760 4.692207 12.926508 2.578009 17 C 5.501468 3.710441 4.733512 12.224000 2.548253 18 C 1.377274 5.983655 7.747584 6.865745 4.441294 19 C 6.852746 5.238432 5.244916 14.224492 3.868079 20 C 6.836812 4.739308 5.279475 13.578423 3.844316 21 C 6.047600 2.198888 1.323797 12.256940 3.604875 22 C 2.314830 6.472379 7.941181 7.775521 4.816914 23 C 7.397405 5.390792 5.497413 14.498391 4.333290 24 C 2.453697 6.695471 8.590007 5.395712 5.550003 25 C 6.389836 1.323809 1.353345 11.708312 4.126831 26 C 3.743719 7.869929 9.652244 4.833087 6.837289 27 C 2.829701 6.504201 8.579074 4.834629 5.611685 28 C 4.878241 8.727397 10.575679 3.510893 7.936251 29 C 4.214941 7.513545 9.602240 3.512208 6.903780 30 C 5.072153 8.572704 10.557521 2.592130 7.970569 31 C 6.467045 9.703407 11.692591 1.163215 9.288029 32 H 3.329218 4.968465 6.100967 10.939472 2.143846 33 H 2.953942 2.732267 4.161704 9.445834 2.160034 34 H 4.058659 3.303133 3.920165 11.106558 2.194103 35 H 2.796790 5.288860 7.173230 9.317537 2.830947 36 H 4.063803 5.509397 6.984540 11.065711 2.767571 37 H 3.259706 6.386863 7.986833 10.144082 3.502147 38 H 3.784320 1.920957 4.054828 9.713963 1.934195 39 H 5.275008 3.556060 4.966212 11.523860 2.708456 40 H 7.583894 6.074432 5.800356 15.062722 4.730980 41 H 7.579309 5.315193 5.866257 13.989921 4.713851 42 H 6.400702 3.228131 2.152203 12.865381 4.014448 43 H 3.358707 7.332350 8.683285 7.747250 5.836499 44 H 7.092537 2.103195 2.149897 11.865738 4.960892 45 H 4.107480 8.278605 9.903409 5.634070 7.128738 46 H 2.448428 5.767373 7.925313 5.654349 4.831257 47 H 5.844945 9.673978 11.445102 3.492675 8.914867 48 H 4.844078 7.654439 9.803671 3.495210 7.231090 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104284 1.395763 3.823890 4.489790 17 C 3.571333 3.640443 1.397044 3.631523 4.920517 18 C 3.675442 4.447982 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827835 20 C 4.745804 4.806712 2.442544 4.686081 6.173134 21 C 4.908202 2.534498 3.629868 6.126940 5.435969 22 C 3.914558 4.584127 6.196348 4.756270 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940820 5.567762 7.048573 5.332414 3.584192 25 C 5.644075 3.478098 4.237793 6.573174 6.146402 26 C 6.171473 6.703854 8.343155 6.608406 4.731175 27 C 5.220687 5.820249 7.063448 5.376900 4.121369 28 C 7.362931 7.831470 9.447003 7.683556 5.978547 29 C 6.583093 7.086979 8.333349 6.649048 5.506989 30 C 7.545432 8.004309 9.448422 7.706608 6.308485 31 C 8.919912 9.326088 10.747617 9.012773 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575300 34 H 2.766662 1.089895 2.829638 4.236561 3.126339 35 H 2.166094 4.185094 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699909 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408776 2.736468 3.782923 3.749739 39 H 3.760721 3.872406 2.130287 3.644011 4.947967 40 H 5.149922 5.091994 3.427693 5.618935 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100559 2.874675 3.937475 6.406003 5.621950 43 H 4.948866 5.462833 7.198154 5.796432 3.499115 44 H 6.491054 4.461078 5.036177 7.287879 6.982682 45 H 6.358798 6.879172 8.610625 6.916182 4.862346 46 H 4.567005 5.222814 6.218425 4.615489 3.712666 47 H 8.302763 8.732982 10.430685 8.659039 6.875663 48 H 7.045928 7.519798 8.582995 6.977626 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003734 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771528 4.309835 6.820080 4.534094 4.997536 22 C 6.660715 7.300259 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919251 7.804687 1.470268 9.270609 9.173235 25 C 4.905282 4.346975 7.245208 5.578920 5.080763 26 C 9.131365 9.162628 2.511250 10.497065 10.527949 27 C 8.120338 7.586639 2.481812 9.422058 8.958033 28 C 10.327256 10.157323 3.780532 11.685500 11.535637 29 C 9.441354 8.755255 3.761825 10.726046 10.116311 30 C 10.472366 9.980848 4.273642 11.795685 11.354938 31 C 11.817845 11.198621 5.702538 13.126746 12.563018 32 H 2.737935 3.852555 4.308251 3.967823 4.819388 33 H 4.139406 4.492944 3.621702 5.471770 5.749702 34 H 2.893093 4.124676 4.785644 4.170442 5.119588 35 H 4.558641 3.845905 4.093755 5.577857 4.996505 36 H 3.360806 3.004088 5.346316 4.142304 3.846121 37 H 4.537172 4.632408 4.297341 5.498516 5.576796 38 H 4.024718 2.906759 4.932456 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654022 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702255 4.801567 7.094422 4.392789 5.368593 43 H 7.579191 8.339879 2.219944 8.920468 9.591680 44 H 5.792379 4.898213 7.949063 6.362521 5.538796 45 H 9.254306 9.553970 2.745194 10.622560 10.893545 46 H 7.358429 6.627625 2.668643 8.615072 7.987282 47 H 11.258211 11.187088 4.656342 12.625297 12.564215 48 H 9.781320 8.837877 4.629392 11.011269 10.165687 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073512 8.852811 0.000000 24 C 7.808054 2.539194 9.807584 0.000000 25 C 2.089957 7.664438 5.631869 7.932330 0.000000 26 C 8.857087 3.028821 11.109149 1.403416 9.055300 27 C 7.962344 3.776224 9.767669 1.402980 7.730451 28 C 9.890799 4.412160 12.213934 2.425587 9.875038 29 C 9.095278 4.958604 11.002282 2.426154 8.670895 30 C 10.003815 5.220000 12.171362 2.803584 9.704608 31 C 11.227754 6.625273 13.442016 4.232498 10.778105 32 H 4.949313 4.213001 4.839766 5.688343 6.038048 33 H 3.201253 3.825258 6.132857 4.645081 3.870571 34 H 2.647804 4.607902 5.110941 6.047257 4.137260 35 H 6.405300 4.866568 5.734288 4.896549 6.523021 36 H 6.152429 5.780691 4.321927 6.396354 6.579974 37 H 7.008539 4.632717 5.936061 5.357761 7.591879 38 H 3.678725 5.670382 5.129835 5.621478 3.142205 39 H 4.691786 7.284379 3.373665 7.428693 4.286327 40 H 5.045800 8.512335 2.162480 9.984717 6.327338 41 H 5.781836 9.438570 2.145062 9.846777 5.547282 42 H 1.081159 6.943688 5.168451 8.197985 3.149533 43 H 7.613166 1.080622 9.823964 2.948923 8.471203 44 H 3.135537 8.483200 6.223104 8.494857 1.081424 45 H 9.016614 2.732668 11.352776 2.165018 9.442226 46 H 7.353393 4.039891 8.862689 2.146716 7.014185 47 H 10.746650 5.072575 13.204201 3.408813 10.791529 48 H 9.416371 5.900278 11.155546 3.409577 8.764157 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140960 8.076901 7.520169 8.393511 33 H 5.727336 4.951834 6.827984 6.189679 7.032487 34 H 7.076082 6.504558 8.294683 7.811420 8.625158 35 H 6.233218 4.686395 7.173814 5.873076 7.024587 36 H 7.689888 6.364674 8.749180 7.605056 8.717502 37 H 6.515952 5.551559 7.614020 6.803141 7.744526 38 H 6.946676 5.273947 7.800535 6.349402 7.545235 39 H 8.816276 7.031315 9.703130 8.107510 9.392813 40 H 11.152208 10.244773 12.389586 11.576179 12.589731 41 H 11.226818 9.501262 12.161815 10.581846 11.873466 42 H 9.178239 8.513928 10.292437 9.702828 10.536578 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616592 8.142402 10.324013 8.960552 10.027197 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349586 3.256749 0.000000 34 H 9.986067 2.608691 1.779508 0.000000 35 H 8.266571 3.059483 4.256109 4.744458 0.000000 36 H 9.996902 2.498633 4.714387 4.530195 1.776284 37 H 9.054029 2.475975 4.852747 4.878191 1.774341 38 H 8.712060 4.034418 2.594931 3.459953 3.484901 39 H 10.541867 4.311113 4.529481 4.582907 3.539236 40 H 13.947538 4.494092 6.149522 4.651342 6.448826 41 H 13.018726 5.798441 6.603173 6.119729 5.557030 42 H 11.806768 4.913057 3.585202 2.548466 6.840995 43 H 6.636065 5.145943 4.666818 5.390121 5.922857 44 H 11.003153 6.969286 4.764967 5.189420 7.118214 45 H 4.581693 6.841637 5.921454 7.089531 6.700870 46 H 4.598290 5.573128 4.474431 6.004485 3.824876 47 H 2.675035 8.954897 7.711472 9.130715 8.194662 48 H 2.675932 8.049126 6.686630 8.339489 6.087583 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156936 4.701301 2.419881 0.000000 40 H 4.946941 6.144634 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500049 4.299845 42 H 6.419362 7.185842 4.509530 5.359257 4.685700 43 H 6.815910 5.592995 6.665679 8.345512 9.351622 44 H 7.263746 8.337788 3.666705 4.672406 7.145966 45 H 8.002555 6.731911 7.467763 9.319650 11.188631 46 H 5.531297 4.935265 4.372118 6.015915 9.490385 47 H 9.736093 8.529796 8.827673 10.759595 13.291322 48 H 7.849252 7.213562 6.441374 8.084065 11.919409 41 42 43 44 45 41 H 0.000000 42 H 6.242410 0.000000 43 H 10.483949 7.607976 0.000000 44 H 5.816714 4.166478 9.292084 0.000000 45 H 11.664031 9.214896 2.259808 10.086273 0.000000 46 H 8.483758 7.969291 4.792893 7.401312 4.297257 47 H 13.212223 11.100684 4.707228 11.247433 2.453507 48 H 10.526903 10.113449 6.344823 8.934616 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740153 0.0625196 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3882170380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2814 2587. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000002122 -0.000001520 2 9 0.000000313 -0.000001939 -0.000000370 3 9 -0.000000059 0.000001224 0.000000316 4 8 -0.000000488 0.000001155 0.000000708 5 7 0.000000577 -0.000001459 0.000002667 6 7 0.000000139 0.000000447 -0.000001385 7 7 -0.000000819 0.000000240 0.000003446 8 7 -0.000000173 -0.000000689 0.000004106 9 7 -0.000000141 0.000001973 -0.000000590 10 6 0.000000060 0.000000200 -0.000000116 11 6 0.000000071 -0.000000346 -0.000001266 12 6 0.000000094 -0.000001015 0.000001376 13 6 0.000000088 0.000000342 0.000000362 14 6 -0.000000032 0.000000929 -0.000002223 15 6 0.000000209 -0.000001644 -0.000001492 16 6 -0.000000061 -0.000000527 -0.000000203 17 6 -0.000000337 0.000001602 0.000000434 18 6 0.000000216 -0.000001117 -0.000001383 19 6 0.000000348 -0.000000379 0.000000164 20 6 -0.000000222 0.000002047 0.000000479 21 6 0.000000388 -0.000001383 0.000003334 22 6 0.000000421 -0.000002670 -0.000001887 23 6 -0.000000536 0.000000926 0.000000110 24 6 0.000000076 -0.000000366 -0.000001201 25 6 -0.000000065 0.000000981 0.000004304 26 6 0.000000125 -0.000001245 -0.000001359 27 6 -0.000000079 0.000000956 -0.000000715 28 6 0.000000382 -0.000000550 -0.000001245 29 6 -0.000000381 0.000001583 -0.000000849 30 6 -0.000000193 0.000000748 -0.000000775 31 6 -0.000000400 0.000001368 -0.000000638 32 1 0.000000209 -0.000000961 -0.000001722 33 1 0.000000230 -0.000001231 0.000001195 34 1 0.000000451 -0.000002106 0.000000843 35 1 -0.000000219 0.000001685 -0.000002103 36 1 -0.000000175 0.000001298 -0.000002308 37 1 -0.000000002 0.000000605 -0.000003338 38 1 -0.000000292 0.000001080 0.000001667 39 1 -0.000000488 0.000002453 0.000000631 40 1 0.000000132 -0.000001138 -0.000000328 41 1 -0.000000558 0.000002979 0.000000731 42 1 0.000000455 -0.000002569 0.000003023 43 1 0.000000575 -0.000003205 -0.000001831 44 1 -0.000000325 0.000001047 0.000005133 45 1 0.000000451 -0.000002177 -0.000001849 46 1 -0.000000268 0.000001517 -0.000000581 47 1 0.000000216 -0.000001136 -0.000001511 48 1 -0.000000437 0.000002589 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005133 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000116 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 4.87D-11 DEPred=-2.76D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.80920025D-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: 0.38422 0.61578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 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0.00000 0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 -0.00000 -0.00000 3.13800 D101 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00001 -0.00000 0.00001 0.01134 D103 0.00402 0.00000 0.00000 -0.00000 0.00000 0.00403 D104 -3.13083 -0.00000 0.00000 -0.00000 0.00000 -3.13083 D105 3.13781 -0.00000 -0.00000 -0.00000 -0.00000 3.13781 D106 -0.00182 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 -0.00000 0.00000 -0.00000 -0.00209 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 0.00000 -0.00000 3.13288 D112 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.638279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571738 2 9 0 -3.568842 -1.114869 1.743982 3 9 0 -7.012119 -1.112371 -1.424076 4 8 0 -0.871095 0.270610 -1.266944 5 7 0 -2.118244 2.042417 0.710880 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809857 2.736458 -0.406740 8 7 0 -3.471554 3.764277 0.718451 9 7 0 8.643703 0.965874 -1.664659 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568577 0.262967 12 6 0 -1.428081 0.804229 1.013339 13 6 0 -3.036806 -0.461679 -0.473976 14 6 0 -0.805901 -2.525826 -0.929195 15 6 0 0.475537 -1.388873 0.874221 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518008 -0.261957 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120568 0.183590 20 6 0 -4.850697 -0.475123 -2.109714 21 6 0 -3.110341 2.667029 1.364990 22 6 0 2.401548 -1.319452 2.369134 23 6 0 -5.723649 -0.901297 -1.120645 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651653 3.756996 -0.358234 26 6 0 5.123769 -0.594165 1.256826 27 6 0 4.009815 -0.135932 -0.835957 28 6 0 6.332511 -0.201111 0.706608 29 6 0 5.213780 0.258836 -1.397574 30 6 0 6.385036 0.229465 -0.627709 31 6 0 7.630008 0.635305 -1.199668 32 1 0 -1.532181 -2.011898 1.029109 33 1 0 -0.368555 1.026911 1.163417 34 1 0 -1.846967 0.412236 1.940026 35 1 0 -0.149325 -2.116087 -1.698031 36 1 0 -1.796411 -2.689596 -1.361305 37 1 0 -0.407166 -3.491255 -0.606830 38 1 0 -1.060916 1.227210 -1.329409 39 1 0 -2.812356 0.062965 -2.526413 40 1 0 -5.990989 -1.455108 0.952550 41 1 0 -5.211083 -0.316733 -3.119858 42 1 0 -3.525291 2.297374 2.292392 43 1 0 3.084629 -1.357245 3.205624 44 1 0 -2.664883 4.518217 -1.126248 45 1 0 5.105340 -0.931664 2.287820 46 1 0 3.098890 -0.115124 -1.423492 47 1 0 7.238913 -0.227624 1.301973 48 1 0 5.253820 0.591365 -2.429468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801190 7 N 5.938624 4.748932 6.550724 2.775182 1.351247 8 N 7.163056 4.986707 6.395915 4.786428 2.190048 9 N 9.353604 12.848914 15.794991 9.548453 11.073465 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678663 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828396 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872009 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634913 11.136476 5.195811 6.602813 25 C 7.080384 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439274 6.561680 7.726342 27 C 4.975406 8.065386 11.080719 4.916738 6.685134 28 C 6.079799 9.997395 13.544348 7.483941 8.743494 29 C 6.293331 9.428197 12.302581 6.086289 7.834878 30 C 6.767833 10.320458 13.487716 7.284350 8.796839 31 C 8.192770 11.710783 14.747766 8.509188 10.032874 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594454 2.073030 34 H 3.417229 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818353 4.601057 7.067699 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456307 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697113 44 H 8.014278 6.386472 7.119739 4.612986 3.131045 45 H 4.436514 8.693145 12.674527 7.056882 7.969445 46 H 4.904955 7.449231 10.160069 3.991752 6.035645 47 H 6.779534 10.853117 14.536369 8.521725 9.646702 48 H 7.116723 9.907991 12.424443 6.242510 8.143381 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611990 10.676809 12.660558 0.000000 10 C 3.230503 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422986 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100886 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926490 2.578010 17 C 5.501463 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238436 5.244934 14.224477 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047568 2.198887 1.323798 12.256845 3.604879 22 C 2.314830 6.472388 7.941183 7.775519 4.816918 23 C 7.397401 5.390797 5.497435 14.498382 4.333290 24 C 2.453697 6.695434 8.589958 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708210 4.126834 26 C 3.743718 7.869922 9.652225 4.833087 6.837287 27 C 2.829703 6.504109 8.578969 4.834629 5.611655 28 C 4.878240 8.727371 10.575639 3.510892 7.936244 29 C 4.214942 7.513444 9.602120 3.512208 6.903750 30 C 5.072153 8.572637 10.557434 2.592131 7.970549 31 C 6.467045 9.703331 11.692491 1.163215 9.288007 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953904 2.732269 4.161703 9.445768 2.160033 34 H 4.058633 3.303134 3.920167 11.106503 2.194103 35 H 2.796799 5.288855 7.173233 9.317561 2.830948 36 H 4.063811 5.509395 6.984553 11.065733 2.767571 37 H 3.259724 6.386860 7.986839 10.144123 3.502147 38 H 3.784304 1.920953 4.054827 9.713923 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074435 5.800374 15.062707 4.730981 41 H 7.579307 5.315198 5.866279 13.989917 4.713850 42 H 6.400670 3.228130 2.152204 12.865285 4.014451 43 H 3.358708 7.332364 8.683291 7.747247 5.836505 44 H 7.092507 2.103195 2.149898 11.865629 4.960894 45 H 4.107476 8.278631 9.903429 5.634070 7.128746 46 H 2.448431 5.767244 7.925176 5.654349 4.831214 47 H 5.844944 9.673971 11.445081 3.492674 8.914865 48 H 4.844080 7.654305 9.803516 3.495211 7.231050 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629879 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703844 8.343153 6.608402 4.731174 27 C 5.220689 5.820182 7.063427 5.376933 4.121370 28 C 7.362929 7.831448 9.446998 7.683559 5.978547 29 C 6.583095 7.086909 8.333327 6.649081 5.506990 30 C 7.545432 8.004260 9.448408 7.706626 6.308485 31 C 8.919913 9.326034 10.747600 9.012795 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358793 6.879187 8.610630 6.916163 4.862343 46 H 4.567009 5.222722 6.218396 4.615540 3.712668 47 H 8.302761 8.732973 10.430684 8.659034 6.875662 48 H 7.045932 7.519709 8.582967 6.977673 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820054 4.534111 4.997552 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120319 7.586625 2.481812 9.422043 8.958024 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441333 8.755240 3.761825 10.726029 10.116301 30 C 10.472351 9.980839 4.273642 11.795672 11.354932 31 C 11.817828 11.198611 5.702537 13.126732 12.563011 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142318 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094393 4.392808 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538812 45 H 9.254308 9.553976 2.745193 10.622561 10.893549 46 H 7.358402 6.627604 2.668642 8.615051 7.987268 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781293 8.837857 4.629392 11.011249 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808007 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631884 7.932285 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055286 27 C 7.962247 3.776222 9.767659 1.402980 7.730347 28 C 9.890761 4.412160 12.213931 2.425587 9.875004 29 C 9.095171 4.958602 11.002270 2.426154 8.670778 30 C 10.003736 5.219999 12.171354 2.803583 9.704527 31 C 11.227665 6.625271 13.442007 4.232498 10.778011 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645040 3.870572 34 H 2.647805 4.607901 5.110944 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621461 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168472 8.197936 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223119 8.494812 1.081424 45 H 9.016630 2.732670 11.352778 2.165018 9.442250 46 H 7.353268 4.039889 8.862674 2.146716 7.014046 47 H 10.746629 5.072575 13.204201 3.408813 10.791514 48 H 9.416234 5.900276 11.155531 3.409577 8.764002 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727323 4.951750 6.827957 6.189594 7.032428 34 H 7.076069 6.504496 8.294659 7.811354 8.625110 35 H 6.233213 4.686431 7.173816 5.873111 7.024605 36 H 7.689884 6.364703 8.749182 7.605087 8.717519 37 H 6.515948 5.551614 7.614028 6.803197 7.744559 38 H 6.946678 5.273894 7.800527 6.349346 7.545202 39 H 8.816280 7.031303 9.703131 8.107497 9.392806 40 H 11.152204 10.244758 12.389579 11.576163 12.589718 41 H 11.226820 9.501256 12.161817 10.581839 11.873463 42 H 9.178215 8.513835 10.292396 9.702724 10.536500 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616579 8.142295 10.323978 8.960429 10.027112 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349523 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256100 4.744456 0.000000 36 H 9.996923 2.498634 4.714384 4.530199 1.776284 37 H 9.054067 2.475975 4.852740 4.878191 1.774342 38 H 8.712023 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806679 4.913064 3.585198 2.548467 6.840999 43 H 6.636063 5.145942 4.666828 5.390124 5.922849 44 H 11.003054 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921471 7.089541 6.700849 46 H 4.598290 5.573134 4.474318 6.004403 3.824935 47 H 2.675034 8.954896 7.711460 9.130703 8.194656 48 H 2.675932 8.049133 6.686525 8.339408 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359268 4.685720 43 H 6.815904 5.592981 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002537 6.731882 7.467784 9.319659 11.188631 46 H 5.531342 4.935345 4.372036 6.015894 9.490366 47 H 9.736089 8.529791 8.827676 10.759599 13.291318 48 H 7.849295 7.213637 6.441297 8.084046 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664035 9.214907 2.259814 10.086300 0.000000 46 H 8.483747 7.969173 4.792888 7.401168 4.297256 47 H 13.212227 11.100659 4.707229 11.247420 2.453508 48 H 10.526893 10.113319 6.344820 8.934451 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889473542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3035 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2823 2483. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000522 -0.000002594 -0.000001765 2 9 0.000000358 -0.000001888 -0.000000352 3 9 -0.000000233 0.000001220 0.000000262 4 8 -0.000000233 0.000001219 0.000000512 5 7 0.000000009 -0.000000705 0.000002532 6 7 0.000000092 -0.000000231 -0.000001245 7 7 -0.000000122 0.000000340 0.000003183 8 7 -0.000000032 -0.000000888 0.000004637 9 7 -0.000000351 0.000001881 -0.000000531 10 6 -0.000000041 0.000000083 0.000000188 11 6 0.000000089 -0.000000330 -0.000001360 12 6 0.000000173 -0.000001082 0.000001183 13 6 -0.000000077 0.000000377 0.000000150 14 6 -0.000000099 0.000000897 -0.000002323 15 6 0.000000215 -0.000000881 -0.000001390 16 6 0.000000122 -0.000000597 -0.000000102 17 6 -0.000000309 0.000001669 0.000000492 18 6 0.000000226 -0.000001016 -0.000001397 19 6 0.000000044 -0.000000361 -0.000000073 20 6 -0.000000364 0.000001976 0.000000514 21 6 0.000000183 -0.000001527 0.000003382 22 6 0.000000467 -0.000002345 -0.000001677 23 6 -0.000000173 0.000000948 0.000000253 24 6 0.000000125 -0.000000409 -0.000001199 25 6 -0.000000075 0.000000209 0.000004306 26 6 0.000000223 -0.000001142 -0.000001456 27 6 -0.000000163 0.000000919 -0.000000780 28 6 0.000000122 -0.000000562 -0.000001248 29 6 -0.000000278 0.000001526 -0.000000633 30 6 -0.000000119 0.000000792 -0.000000870 31 6 -0.000000191 0.000001426 -0.000000698 32 1 0.000000248 -0.000001104 -0.000001650 33 1 0.000000186 -0.000001211 0.000001194 34 1 0.000000354 -0.000002028 0.000000835 35 1 -0.000000259 0.000001686 -0.000002011 36 1 -0.000000171 0.000001306 -0.000002288 37 1 -0.000000015 0.000000584 -0.000003358 38 1 -0.000000281 0.000001311 0.000001523 39 1 -0.000000474 0.000002453 0.000000677 40 1 0.000000223 -0.000001153 -0.000000270 41 1 -0.000000571 0.000002986 0.000000729 42 1 0.000000368 -0.000002416 0.000003031 43 1 0.000000630 -0.000003170 -0.000001855 44 1 -0.000000340 0.000001071 0.000005123 45 1 0.000000452 -0.000002176 -0.000001801 46 1 -0.000000255 0.000001495 -0.000000605 47 1 0.000000258 -0.000001126 -0.000001473 48 1 -0.000000461 0.000002568 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005123 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000020 Search for a local minimum. Step number 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= -7.64D-11 DEPred=-4.64D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.86173532D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71343 0.28657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 0.00000 1.89106 A36 1.98156 0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10876 0.00000 0.00000 -0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 0.00000 -0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 -0.00000 0.00000 -0.00000 2.13446 A43 2.05537 0.00000 -0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 -0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06695 0.00000 -0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 -0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 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2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 0.00000 2.09158 A76 2.09931 0.00000 -0.00000 0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 -0.00000 0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A81 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 -0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 -0.00000 0.00000 3.12084 D3 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D4 3.13371 0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 0.00000 -0.00000 0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.434553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718959 2.571738 2 9 0 -3.568843 -1.114876 1.743979 3 9 0 -7.012116 -1.112374 -1.424083 4 8 0 -0.871095 0.270618 -1.266940 5 7 0 -2.118249 2.042417 0.710887 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809863 2.736462 -0.406730 8 7 0 -3.471565 3.764273 0.718461 9 7 0 8.643709 0.965855 -1.664665 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568573 0.262966 12 6 0 -1.428085 0.804229 1.013344 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805898 -2.525820 -0.929198 15 6 0 0.475538 -1.388869 0.874220 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261952 -1.770236 18 6 0 2.648907 -0.973433 1.062964 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850695 -0.475119 -2.109717 21 6 0 -3.110350 2.667024 1.364997 22 6 0 2.401548 -1.319444 2.369135 23 6 0 -5.723647 -0.901298 -1.120650 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651662 3.756997 -0.358223 26 6 0 5.123768 -0.594149 1.256830 27 6 0 4.009821 -0.135952 -0.835965 28 6 0 6.332511 -0.201099 0.706610 29 6 0 5.213787 0.258811 -1.397583 30 6 0 6.385040 0.229456 -0.627713 31 6 0 7.630013 0.635291 -1.199673 32 1 0 -1.532179 -2.011897 1.029107 33 1 0 -0.368559 1.026913 1.163424 34 1 0 -1.846970 0.412233 1.940029 35 1 0 -0.149324 -2.116078 -1.698034 36 1 0 -1.796408 -2.689591 -1.361308 37 1 0 -0.407162 -3.491249 -0.606836 38 1 0 -1.060917 1.227217 -1.329402 39 1 0 -2.812354 0.062974 -2.526412 40 1 0 -5.990989 -1.455117 0.952543 41 1 0 -5.211080 -0.316727 -3.119861 42 1 0 -3.525301 2.297365 2.292398 43 1 0 3.084628 -1.357237 3.205625 44 1 0 -2.664893 4.518221 -1.126235 45 1 0 5.105336 -0.931630 2.287830 46 1 0 3.098899 -0.115157 -1.423503 47 1 0 7.238910 -0.227600 1.301980 48 1 0 5.253830 0.591324 -2.429482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938618 4.748932 6.550724 2.775182 1.351247 8 N 7.163050 4.986706 6.395911 4.786428 2.190048 9 N 9.353604 12.848919 15.794992 9.548457 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136476 5.195813 6.602821 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561678 7.726341 27 C 4.975406 8.065392 11.080721 4.916745 6.685155 28 C 6.079799 9.997397 13.544348 7.483940 8.743497 29 C 6.293331 9.428204 12.302583 6.086296 7.834900 30 C 6.767833 10.320462 13.487717 7.284353 8.796852 31 C 8.192770 11.710788 14.747767 8.509192 10.032889 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281912 3.894371 7.443695 2.594454 2.073030 34 H 3.417224 2.309836 6.349836 3.355151 2.059583 35 H 4.381177 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175855 37 H 3.818358 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456305 6.131593 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697111 44 H 8.014272 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693144 12.674526 7.056877 7.969435 46 H 4.904955 7.449239 10.160072 3.991765 6.035676 47 H 6.779534 10.853118 14.536368 8.521723 9.646699 48 H 7.116723 9.908000 12.424445 6.242520 8.143411 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676826 12.660580 0.000000 10 C 3.230505 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422998 1.547222 13 C 4.672472 3.426077 4.412435 11.827510 1.535093 14 C 3.026173 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926494 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224481 3.868080 20 C 6.836809 4.739312 5.279492 13.578417 3.844316 21 C 6.047574 2.198887 1.323798 12.256864 3.604878 22 C 2.314830 6.472386 7.941182 7.775520 4.816917 23 C 7.397402 5.390797 5.497432 14.498384 4.333290 24 C 2.453697 6.695441 8.589967 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708231 4.126834 26 C 3.743718 7.869919 9.652224 4.833087 6.837286 27 C 2.829702 6.504131 8.578994 4.834629 5.611663 28 C 4.878240 8.727373 10.575643 3.510892 7.936244 29 C 4.214942 7.513468 9.602148 3.512208 6.903757 30 C 5.072153 8.572651 10.557451 2.592131 7.970553 31 C 6.467045 9.703347 11.692511 1.163215 9.288012 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445782 2.160033 34 H 4.058638 3.303134 3.920167 11.106515 2.194103 35 H 2.796798 5.288856 7.173232 9.317556 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767572 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934193 39 H 5.275005 3.556063 4.966224 11.523853 2.708455 40 H 7.583890 6.074436 5.800372 15.062711 4.730981 41 H 7.579307 5.315197 5.866275 13.989918 4.713850 42 H 6.400675 3.228130 2.152204 12.865305 4.014450 43 H 3.358708 7.332361 8.683290 7.747248 5.836503 44 H 7.092512 2.103195 2.149898 11.865651 4.960894 45 H 4.107478 8.278618 9.903417 5.634070 7.128742 46 H 2.448429 5.767278 7.925212 5.654349 4.831226 47 H 5.844944 9.673967 11.445079 3.492674 8.914864 48 H 4.844080 7.654338 9.803554 3.495211 7.231060 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196349 4.756265 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171472 6.703843 8.343152 6.608404 4.731174 27 C 5.220688 5.820198 7.063432 5.376924 4.121370 28 C 7.362930 7.831450 9.446998 7.683560 5.978547 29 C 6.583095 7.086925 8.333332 6.649072 5.506990 30 C 7.545432 8.004270 9.448411 7.706622 6.308485 31 C 8.919913 9.326045 10.747604 9.012790 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879179 8.610627 6.916170 4.862344 46 H 4.567008 5.222746 6.218403 4.615525 3.712667 47 H 8.302762 8.732971 10.430683 8.659037 6.875662 48 H 7.045930 7.519731 8.582974 6.977660 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820058 4.534108 4.997550 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905291 4.346986 7.245190 5.578931 5.080776 26 C 9.131361 9.162627 2.511249 10.497061 10.527949 27 C 8.120324 7.586628 2.481812 9.422046 8.958026 28 C 10.327250 10.157321 3.780532 11.685495 11.535636 29 C 9.441338 8.755243 3.761825 10.726033 10.116303 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702538 13.126735 12.563012 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392805 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949046 6.362532 5.538810 45 H 9.254307 9.553973 2.745193 10.622559 10.893548 46 H 7.358409 6.627610 2.668642 8.615057 7.987271 47 H 11.258207 11.187089 4.656342 12.625294 12.564215 48 H 9.781300 8.837862 4.629392 11.011254 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808015 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631883 7.932293 0.000000 26 C 8.857067 3.028821 11.109148 1.403415 9.055284 27 C 7.962270 3.776223 9.767661 1.402980 7.730372 28 C 9.890765 4.412160 12.213931 2.425587 9.875007 29 C 9.095196 4.958603 11.002273 2.426154 8.670805 30 C 10.003752 5.219999 12.171355 2.803583 9.704543 31 C 11.227683 6.625272 13.442009 4.232498 10.778030 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825262 6.132859 4.645048 3.870572 34 H 2.647805 4.607900 5.110944 6.047230 4.137262 35 H 6.405303 4.866563 5.734296 4.896557 6.523021 36 H 6.152439 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357776 7.591881 38 H 3.678723 5.670391 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943684 5.168468 8.197945 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483205 6.223118 8.494820 1.081424 45 H 9.016620 2.732669 11.352777 2.165018 9.442237 46 H 7.353301 4.039890 8.862678 2.146716 7.014082 47 H 10.746628 5.072575 13.204200 3.408813 10.791511 48 H 9.416268 5.900277 11.155535 3.409578 8.764040 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727322 4.951770 6.827960 6.189614 7.032440 34 H 7.076069 6.504510 8.294662 7.811369 8.625120 35 H 6.233216 4.686422 7.173817 5.873102 7.024601 36 H 7.689886 6.364695 8.749183 7.605079 8.717516 37 H 6.515951 5.551599 7.614028 6.803183 7.744551 38 H 6.946675 5.273907 7.800527 6.349360 7.545209 39 H 8.816278 7.031306 9.703130 8.107500 9.392808 40 H 11.152204 10.244762 12.389580 11.576167 12.589721 41 H 11.226819 9.501257 12.161816 10.581840 11.873463 42 H 9.178216 8.513857 10.292401 9.702748 10.536515 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616577 8.142321 10.323981 8.960457 10.027129 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349536 3.256750 0.000000 34 H 9.986025 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530199 1.776284 37 H 9.054058 2.475975 4.852741 4.878191 1.774342 38 H 8.712031 4.034416 2.594930 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539238 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018723 5.798435 6.603174 6.119731 5.557035 42 H 11.806697 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922850 44 H 11.003074 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841635 5.921462 7.089534 6.700857 46 H 4.598290 5.573132 4.474347 6.004424 3.824919 47 H 2.675034 8.954897 7.711458 9.130702 8.194659 48 H 2.675932 8.049131 6.686551 8.339428 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145977 45 H 8.002544 6.731892 7.467776 9.319656 11.188630 46 H 5.531329 4.935322 4.372058 6.015900 9.490371 47 H 9.736091 8.529795 8.827673 10.759597 13.291318 48 H 7.849283 7.213617 6.441317 8.084051 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664033 9.214897 2.259812 10.086286 0.000000 46 H 8.483750 7.969204 4.792890 7.401206 4.297257 47 H 13.212225 11.100659 4.707229 11.247415 2.453507 48 H 10.526895 10.113351 6.344821 8.934491 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887912510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3186 624. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000002605 -0.000001822 2 9 0.000000354 -0.000001877 -0.000000378 3 9 -0.000000228 0.000001223 0.000000269 4 8 -0.000000239 0.000001236 0.000000513 5 7 0.000000068 -0.000000793 0.000002535 6 7 0.000000079 -0.000000222 -0.000001246 7 7 -0.000000143 0.000000338 0.000003155 8 7 0.000000035 -0.000000834 0.000004546 9 7 -0.000000307 0.000001914 -0.000000548 10 6 -0.000000004 0.000000076 0.000000163 11 6 0.000000091 -0.000000304 -0.000001326 12 6 0.000000175 -0.000001084 0.000001163 13 6 -0.000000077 0.000000376 0.000000159 14 6 -0.000000097 0.000000891 -0.000002323 15 6 0.000000187 -0.000000891 -0.000001357 16 6 0.000000098 -0.000000614 -0.000000060 17 6 -0.000000312 0.000001668 0.000000481 18 6 0.000000195 -0.000001023 -0.000001382 19 6 0.000000081 -0.000000351 -0.000000044 20 6 -0.000000388 0.000001968 0.000000510 21 6 0.000000168 -0.000001476 0.000003360 22 6 0.000000489 -0.000002348 -0.000001659 23 6 -0.000000187 0.000000956 0.000000213 24 6 0.000000122 -0.000000412 -0.000001215 25 6 -0.000000166 0.000000238 0.000004393 26 6 0.000000299 -0.000001148 -0.000001454 27 6 -0.000000131 0.000000955 -0.000000832 28 6 0.000000148 -0.000000531 -0.000001381 29 6 -0.000000169 0.000001542 -0.000000553 30 6 -0.000000065 0.000000816 -0.000000897 31 6 -0.000000428 0.000001335 -0.000000589 32 1 0.000000253 -0.000001107 -0.000001654 33 1 0.000000188 -0.000001205 0.000001197 34 1 0.000000344 -0.000002029 0.000000844 35 1 -0.000000257 0.000001689 -0.000002013 36 1 -0.000000174 0.000001305 -0.000002293 37 1 -0.000000016 0.000000580 -0.000003357 38 1 -0.000000275 0.000001295 0.000001521 39 1 -0.000000463 0.000002447 0.000000675 40 1 0.000000213 -0.000001148 -0.000000273 41 1 -0.000000567 0.000002982 0.000000732 42 1 0.000000358 -0.000002429 0.000003065 43 1 0.000000637 -0.000003172 -0.000001852 44 1 -0.000000332 0.000001035 0.000005147 45 1 0.000000446 -0.000002205 -0.000001792 46 1 -0.000000269 0.000001510 -0.000000595 47 1 0.000000229 -0.000001148 -0.000001483 48 1 -0.000000481 0.000002583 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001399 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 0.000000022 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.55D-11 DEPred=-4.43D-12 R=-8.00D+00 Trust test=-8.00D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.69500389D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 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2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 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D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000041 0.000004 NO Predicted change in Energy=-8.505827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718990 2.571737 2 9 0 -3.568842 -1.114854 1.743990 3 9 0 -7.012125 -1.112364 -1.424060 4 8 0 -0.871096 0.270589 -1.266954 5 7 0 -2.118226 2.042417 0.710862 6 7 0 1.546811 -1.022803 0.238440 7 7 0 -1.809840 2.736448 -0.406764 8 7 0 -3.471522 3.764290 0.718429 9 7 0 8.643686 0.965922 -1.664642 10 6 0 -1.558201 -0.216479 -0.142148 11 6 0 -0.888708 -1.568586 0.262970 12 6 0 -1.428070 0.804226 1.013328 13 6 0 -3.036807 -0.461684 -0.473975 14 6 0 -0.805909 -2.525843 -0.929186 15 6 0 0.475533 -1.388884 0.874223 16 6 0 -3.968700 -0.894931 0.470497 17 6 0 -3.518011 -0.261970 -1.770234 18 6 0 2.648902 -0.973446 1.062966 19 6 0 -5.305010 -1.120556 0.183602 20 6 0 -4.850702 -0.475132 -2.109708 21 6 0 -3.110314 2.667043 1.364973 22 6 0 2.401547 -1.319473 2.369133 23 6 0 -5.723654 -0.901293 -1.120633 24 6 0 3.943663 -0.566211 0.497776 25 6 0 -2.651626 3.756994 -0.358261 26 6 0 5.123769 -0.594202 1.256816 27 6 0 4.009799 -0.135885 -0.835940 28 6 0 6.332509 -0.201134 0.706602 29 6 0 5.213762 0.258896 -1.397553 30 6 0 6.385024 0.229489 -0.627699 31 6 0 7.629994 0.635342 -1.199655 32 1 0 -1.532187 -2.011900 1.029115 33 1 0 -0.368542 1.026903 1.163401 34 1 0 -1.846955 0.412242 1.940018 35 1 0 -0.149331 -2.116111 -1.698025 36 1 0 -1.796419 -2.689611 -1.361296 37 1 0 -0.407178 -3.491271 -0.606816 38 1 0 -1.060912 1.227190 -1.329424 39 1 0 -2.812359 0.062942 -2.526416 40 1 0 -5.990993 -1.455087 0.952566 41 1 0 -5.211090 -0.316749 -3.119853 42 1 0 -3.525262 2.297398 2.292381 43 1 0 3.084629 -1.357269 3.205622 44 1 0 -2.664854 4.518210 -1.126280 45 1 0 5.105348 -0.931740 2.287798 46 1 0 3.098869 -0.115050 -1.423465 47 1 0 7.238916 -0.227676 1.301957 48 1 0 5.253794 0.591462 -2.429436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617035 4.273532 6.296783 0.000000 5 N 5.082230 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333391 8.719365 3.128155 4.801172 7 N 5.938637 4.748932 6.550726 2.775180 1.351247 8 N 7.163068 4.986712 6.395927 4.786429 2.190048 9 N 9.353603 12.848901 15.794986 9.548441 11.073420 10 C 3.865682 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678674 2.966419 6.387162 2.407213 1.449454 13 C 5.018526 2.372564 4.138744 2.419782 2.918587 14 C 3.914538 4.095188 6.384352 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025211 4.304429 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664074 18 C 2.538467 6.256527 9.976976 4.400743 5.651984 19 C 6.534990 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664771 21 C 5.965222 3.828401 6.106289 4.205250 1.342482 22 C 1.712682 6.006515 10.151277 5.143891 5.872011 23 C 7.496052 3.590946 1.340439 4.994200 5.001891 24 C 3.979873 7.634906 11.136474 5.195808 6.602791 25 C 7.080398 5.384761 6.622728 4.018835 2.089812 26 C 4.705028 8.721806 12.439273 6.561683 7.726339 27 C 4.975406 8.065372 11.080714 4.916720 6.685080 28 C 6.079799 9.997390 13.544347 7.483941 8.743482 29 C 6.293330 9.428182 12.302576 6.086270 7.834820 30 C 6.767832 10.320447 13.487712 7.284340 8.796801 31 C 8.192768 11.710771 14.747762 8.509177 10.032832 32 H 2.768924 2.337456 6.070993 3.304350 4.108797 33 H 3.281933 3.894371 7.443696 2.594455 2.073030 34 H 3.417239 2.309836 6.349837 3.355151 2.059583 35 H 4.381169 4.954093 6.941218 2.530435 5.193519 36 H 4.784076 3.906936 5.449334 3.102887 5.175856 37 H 3.818342 4.601061 7.067702 3.847414 5.940174 38 H 5.212767 4.606600 6.395265 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323330 3.857475 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459473 42 H 5.871483 3.456313 6.131608 4.880719 2.132127 43 H 2.447494 6.816437 11.110282 6.188830 6.697118 44 H 8.014291 6.386475 7.119747 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056893 7.969464 46 H 4.904954 7.449211 10.160061 3.991721 6.035569 47 H 6.779533 10.853115 14.536369 8.521730 9.646701 48 H 7.116722 9.907972 12.424435 6.242484 8.143305 6 7 8 9 10 6 N 0.000000 7 N 5.080883 0.000000 8 N 6.952001 2.254707 0.000000 9 N 7.611990 10.676762 12.660496 0.000000 10 C 3.230496 2.975420 4.499768 10.382416 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576089 2.428145 3.608966 10.422953 1.547222 13 C 4.672467 3.426078 4.412444 11.827496 1.535093 14 C 3.026181 5.382611 7.027510 10.100899 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521872 4.314762 4.692227 12.926480 2.578010 17 C 5.501460 3.710446 4.733537 12.223983 2.548252 18 C 1.377274 5.983628 7.747544 6.865744 4.441285 19 C 6.852738 5.238436 5.244944 14.224469 3.868080 20 C 6.836807 4.739314 5.279507 13.578411 3.844315 21 C 6.047550 2.198886 1.323798 12.256790 3.604881 22 C 2.314830 6.472394 7.941184 7.775518 4.816921 23 C 7.397399 5.390798 5.497446 14.498376 4.333290 24 C 2.453698 6.695413 8.589930 5.395711 5.549984 25 C 6.389788 1.323809 1.353345 11.708151 4.126836 26 C 3.743717 7.869922 9.652219 4.833087 6.837287 27 C 2.829704 6.504052 8.578904 4.834629 5.611637 28 C 4.878239 8.727361 10.575621 3.510891 7.936241 29 C 4.214944 7.513382 9.602047 3.512208 6.903731 30 C 5.072153 8.572599 10.557385 2.592130 7.970537 31 C 6.467045 9.703287 11.692433 1.163215 9.287994 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953883 2.732271 4.161703 9.445730 2.160033 34 H 4.058618 3.303134 3.920168 11.106471 2.194102 35 H 2.796804 5.288853 7.173236 9.317574 2.830948 36 H 4.063815 5.509394 6.984559 11.065746 2.767571 37 H 3.259734 6.386859 7.986842 10.144147 3.502147 38 H 3.784295 1.920952 4.054827 9.713900 1.934193 39 H 5.275001 3.556065 4.966235 11.523845 2.708454 40 H 7.583887 6.074436 5.800383 15.062699 4.730982 41 H 7.579305 5.315200 5.866292 13.989914 4.713850 42 H 6.400651 3.228129 2.152204 12.865231 4.014453 43 H 3.358708 7.332372 8.683294 7.747245 5.836508 44 H 7.092490 2.103195 2.149898 11.865567 4.960895 45 H 4.107474 8.278653 9.903449 5.634070 7.128753 46 H 2.448433 5.767161 7.925088 5.654349 4.831186 47 H 5.844943 9.673973 11.445077 3.492673 8.914866 48 H 4.844082 7.654221 9.803419 3.495211 7.231026 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447953 5.911969 4.279523 2.220753 19 C 4.439679 4.407254 2.451788 4.843040 5.827833 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629885 6.126950 5.435962 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182667 6.530476 24 C 4.940821 5.567712 7.048559 5.332430 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171470 6.703841 8.343153 6.608398 4.731173 27 C 5.220691 5.820140 7.063414 5.376954 4.121371 28 C 7.362929 7.831438 9.446996 7.683559 5.978546 29 C 6.583097 7.086866 8.333313 6.649103 5.506991 30 C 7.545432 8.004232 9.448399 7.706637 6.308485 31 C 8.919913 9.326003 10.747591 9.012807 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185089 3.545835 1.090911 2.745136 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091998 3.427693 5.618951 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937492 6.406015 5.621940 43 H 4.948865 5.462845 7.198158 5.796420 3.499114 44 H 6.491055 4.461080 5.036189 7.287881 6.982680 45 H 6.358790 6.879201 8.610634 6.916148 4.862341 46 H 4.567013 5.222663 6.218376 4.615574 3.712669 47 H 8.302760 8.732971 10.430684 8.659029 6.875661 48 H 7.045935 7.519654 8.582949 6.977703 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771548 4.309856 6.820039 4.534119 4.997562 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919236 7.804679 1.470268 9.270596 9.173229 25 C 4.905296 4.346995 7.245175 5.578938 5.080787 26 C 9.131360 9.162629 2.511249 10.497060 10.527951 27 C 8.120306 7.586616 2.481812 9.422033 8.958017 28 C 10.327246 10.157321 3.780532 11.685491 11.535636 29 C 9.441320 8.755230 3.761825 10.726019 10.116293 30 C 10.472342 9.980833 4.273641 11.795665 11.354928 31 C 11.817818 11.198604 5.702537 13.126724 12.563006 32 H 2.737932 3.852545 4.308252 3.967818 4.819379 33 H 4.139408 4.492946 3.621665 5.471772 5.749705 34 H 2.893094 4.124677 4.785613 4.170444 5.119591 35 H 4.558656 3.845914 4.093758 5.577873 4.996518 36 H 3.360825 3.004089 5.346320 4.142325 3.846126 37 H 4.537182 4.632409 4.297352 5.498528 5.576799 38 H 4.024717 2.906759 4.932448 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702278 4.801589 7.094377 4.392819 5.368622 43 H 7.579189 8.339885 2.219944 8.920464 9.591683 44 H 5.792392 4.898232 7.949031 6.362538 5.538820 45 H 9.254311 9.553980 2.745192 10.622562 10.893552 46 H 7.358385 6.627589 2.668642 8.615038 7.987257 47 H 11.258207 11.187092 4.656342 12.625293 12.564218 48 H 9.781276 8.837843 4.629392 11.011236 10.165663 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073541 8.852810 0.000000 24 C 7.807980 2.539193 9.807577 0.000000 25 C 2.089958 7.664448 5.631892 7.932260 0.000000 26 C 8.857061 3.028821 11.109148 1.403415 9.055283 27 C 7.962188 3.776221 9.767652 1.402980 7.730283 28 C 9.890743 4.412160 12.213930 2.425587 9.874989 29 C 9.095106 4.958601 11.002263 2.426154 8.670706 30 C 10.003692 5.219998 12.171349 2.803583 9.704480 31 C 11.227614 6.625270 13.442001 4.232497 10.777957 32 H 4.949323 4.213000 4.839759 5.688346 6.038054 33 H 3.201250 3.825266 6.132860 4.645017 3.870572 34 H 2.647806 4.607901 5.110945 6.047206 4.137263 35 H 6.405305 4.866557 5.734304 4.896563 6.523022 36 H 6.152448 5.780683 4.321942 6.396368 6.579983 37 H 7.008547 4.632701 5.936069 5.357791 7.591883 38 H 3.678723 5.670400 5.129834 5.621452 3.142203 39 H 4.691805 7.284387 3.373665 7.428689 4.286345 40 H 5.045825 8.512331 2.162479 9.984705 6.327355 41 H 5.781863 9.438573 2.145062 9.846775 5.547308 42 H 1.081159 6.943681 5.168483 8.197908 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471220 44 H 3.135538 8.483212 6.223127 8.494787 1.081424 45 H 9.016648 2.732671 11.352780 2.165017 9.442272 46 H 7.353188 4.039887 8.862663 2.146716 7.013956 47 H 10.746624 5.072576 13.204201 3.408813 10.791513 48 H 9.416150 5.900275 11.155521 3.409577 8.763905 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140967 8.076901 7.520176 8.393515 33 H 5.727320 4.951698 6.827945 6.189543 7.032394 34 H 7.076065 6.504457 8.294648 7.811314 8.625083 35 H 6.233207 4.686454 7.173814 5.873134 7.024616 36 H 7.689880 6.364722 8.749182 7.605106 8.717529 37 H 6.515943 5.551649 7.614030 6.803233 7.744579 38 H 6.946681 5.273861 7.800525 6.349312 7.545183 39 H 8.816282 7.031294 9.703132 8.107487 9.392802 40 H 11.152202 10.244749 12.389576 11.576153 12.589711 41 H 11.226821 9.501251 12.161817 10.581834 11.873460 42 H 9.178207 8.513777 10.292376 9.702661 10.536455 43 H 2.922021 4.322260 4.257989 5.323008 5.301392 44 H 9.616577 8.142230 10.323964 8.960354 10.027064 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349487 3.256751 0.000000 34 H 9.985984 2.608696 1.779507 0.000000 35 H 8.266605 3.059483 4.256095 4.744455 0.000000 36 H 9.996934 2.498634 4.714382 4.530202 1.776284 37 H 9.054089 2.475975 4.852737 4.878190 1.774342 38 H 8.712001 4.034416 2.594931 3.459951 3.484896 39 H 10.541853 4.311103 4.529482 4.582908 3.539241 40 H 13.947516 4.494090 6.149526 4.651346 6.448845 41 H 13.018719 5.798430 6.603175 6.119732 5.557041 42 H 11.806628 4.913068 3.585196 2.548467 6.841001 43 H 6.636060 5.145942 4.666833 5.390125 5.922844 44 H 11.002997 6.969290 4.764968 5.189424 7.118213 45 H 4.581693 6.841630 5.921488 7.089553 6.700833 46 H 4.598290 5.573138 4.474245 6.004351 3.824975 47 H 2.675034 8.954895 7.711459 9.130700 8.194649 48 H 2.675931 8.049137 6.686460 8.339358 6.087666 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156927 4.701297 2.419882 0.000000 40 H 4.946965 6.144648 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419386 7.185853 4.509527 5.359275 4.685731 43 H 6.815901 5.592974 6.665701 8.345521 9.351617 44 H 7.263753 8.337790 3.666704 4.672424 7.145983 45 H 8.002523 6.731859 7.467800 9.319664 11.188633 46 H 5.531372 4.935398 4.371982 6.015879 9.490353 47 H 9.736083 8.529784 8.827681 10.759602 13.291317 48 H 7.849322 7.213686 6.441249 8.084032 11.919376 41 42 43 44 45 41 H 0.000000 42 H 6.242439 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816741 4.166479 9.292104 0.000000 45 H 11.664038 9.214921 2.259818 10.086324 0.000000 46 H 8.483739 7.969098 4.792885 7.401076 4.297256 47 H 13.212229 11.100652 4.707231 11.247420 2.453508 48 H 10.526885 10.113238 6.344817 8.934347 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3894065291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1450 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000534 -0.000002870 -0.000001916 2 9 0.000000380 -0.000001846 -0.000000395 3 9 -0.000000334 0.000001219 0.000000229 4 8 -0.000000101 0.000001291 0.000000437 5 7 -0.000000166 -0.000000474 0.000002487 6 7 0.000000015 -0.000000599 -0.000001114 7 7 0.000000216 0.000000395 0.000003072 8 7 0.000000183 -0.000000913 0.000004698 9 7 -0.000000441 0.000001863 -0.000000499 10 6 -0.000000067 0.000000006 0.000000295 11 6 0.000000115 -0.000000285 -0.000001349 12 6 0.000000195 -0.000001126 0.000001032 13 6 -0.000000163 0.000000383 0.000000137 14 6 -0.000000144 0.000000874 -0.000002343 15 6 0.000000204 -0.000000455 -0.000001395 16 6 0.000000229 -0.000000653 -0.000000017 17 6 -0.000000321 0.000001707 0.000000484 18 6 0.000000267 -0.000000963 -0.000001371 19 6 -0.000000097 -0.000000338 -0.000000201 20 6 -0.000000459 0.000001935 0.000000515 21 6 0.000000071 -0.000001530 0.000003351 22 6 0.000000499 -0.000002157 -0.000001605 23 6 0.000000027 0.000000960 0.000000331 24 6 0.000000103 -0.000000450 -0.000001224 25 6 -0.000000297 -0.000000085 0.000004436 26 6 0.000000300 -0.000001097 -0.000001513 27 6 -0.000000203 0.000000913 -0.000000805 28 6 -0.000000004 -0.000000586 -0.000001247 29 6 -0.000000274 0.000001507 -0.000000520 30 6 -0.000000097 0.000000799 -0.000000883 31 6 -0.000000038 0.000001456 -0.000000762 32 1 0.000000265 -0.000001180 -0.000001631 33 1 0.000000164 -0.000001189 0.000001191 34 1 0.000000291 -0.000001992 0.000000862 35 1 -0.000000267 0.000001693 -0.000001982 36 1 -0.000000181 0.000001302 -0.000002290 37 1 -0.000000017 0.000000563 -0.000003377 38 1 -0.000000271 0.000001397 0.000001444 39 1 -0.000000457 0.000002452 0.000000694 40 1 0.000000270 -0.000001156 -0.000000238 41 1 -0.000000569 0.000002986 0.000000740 42 1 0.000000307 -0.000002371 0.000003100 43 1 0.000000663 -0.000003153 -0.000001861 44 1 -0.000000333 0.000001025 0.000005162 45 1 0.000000451 -0.000002190 -0.000001764 46 1 -0.000000247 0.000001490 -0.000000610 47 1 0.000000274 -0.000001128 -0.000001459 48 1 -0.000000472 0.000002571 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005162 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000064 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.96D-11 DEPred=-8.51D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.05390807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00662 0.00000 0.00000 0.00001 0.00001 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D4 3.13371 -0.00000 0.00000 0.00001 0.00001 3.13372 D5 -2.79910 -0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 -0.98498 D11 1.10104 0.00000 0.00000 -0.00001 -0.00001 1.10104 D12 -3.12288 -0.00000 0.00000 -0.00001 -0.00001 -3.12288 D13 2.12111 -0.00000 0.00000 -0.00002 -0.00002 2.12109 D14 -2.07606 0.00000 0.00000 -0.00001 -0.00001 -2.07608 D15 -0.01680 -0.00000 0.00000 -0.00001 -0.00001 -0.01681 D16 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D18 -3.11348 0.00000 0.00000 0.00001 0.00001 -3.11348 D19 0.03503 0.00000 0.00000 0.00001 0.00001 0.03504 D20 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00705 D21 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11972 D22 0.00375 0.00000 0.00000 0.00000 0.00000 0.00376 D23 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13434 D24 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D25 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00001 -0.00001 -0.91719 D31 1.25163 -0.00000 0.00000 -0.00001 -0.00001 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00001 -0.00001 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00001 -0.00001 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00001 -0.00001 -0.81860 D35 1.22981 -0.00000 0.00000 -0.00001 -0.00001 1.22979 D36 1.17902 0.00000 0.00000 -0.00001 -0.00001 1.17901 D37 -2.93536 0.00000 0.00000 -0.00001 -0.00001 -2.93537 D38 -0.88696 0.00000 0.00000 -0.00001 -0.00001 -0.88697 D39 1.15990 0.00000 0.00000 0.00001 0.00001 1.15990 D40 -0.92469 0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07258 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96683 0.00000 0.00000 0.00001 0.00001 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 0.00000 0.00000 1.13181 D48 -3.09521 -0.00000 0.00000 -0.00000 -0.00000 -3.09521 D49 0.05236 -0.00000 0.00000 -0.00000 -0.00000 0.05236 D50 1.12805 -0.00000 0.00000 -0.00000 -0.00000 1.12805 D51 -2.00756 -0.00000 0.00000 -0.00000 -0.00000 -2.00756 D52 -0.98448 0.00000 0.00000 -0.00000 -0.00000 -0.98449 D53 2.16309 -0.00000 0.00000 -0.00000 -0.00000 2.16309 D54 1.12694 0.00000 0.00000 -0.00000 -0.00000 1.12694 D55 -0.97573 0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 -0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 -0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93479 -0.00000 0.00000 -0.00004 -0.00004 1.93475 D64 -1.23768 -0.00000 0.00000 -0.00005 -0.00005 -1.23772 D65 -2.16755 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0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00131 D86 -3.13622 -0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D88 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05423 -0.00000 0.00000 -0.00006 -0.00006 -3.05430 D90 0.08794 -0.00000 0.00000 -0.00007 -0.00007 0.08787 D91 0.09132 -0.00000 0.00000 -0.00007 -0.00007 0.09125 D92 -3.04969 -0.00000 0.00000 -0.00007 -0.00007 -3.04976 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 -0.00001 -0.00001 -3.13700 D102 0.01135 -0.00000 0.00000 -0.00001 -0.00001 0.01134 D103 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13082 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D105 3.13781 0.00000 0.00000 0.00001 0.00001 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00182 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.013783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718923 2.571741 2 9 0 -3.568844 -1.114893 1.743968 3 9 0 -7.012106 -1.112386 -1.424107 4 8 0 -0.871093 0.270646 -1.266926 5 7 0 -2.118276 2.042417 0.710910 6 7 0 1.546828 -1.022793 0.238434 7 7 0 -1.809888 2.736476 -0.406698 8 7 0 -3.471615 3.764254 0.718488 9 7 0 8.643732 0.965786 -1.664689 10 6 0 -1.558203 -0.216453 -0.142135 11 6 0 -0.888696 -1.568559 0.262964 12 6 0 -1.428100 0.804234 1.013360 13 6 0 -3.036803 -0.461671 -0.473980 14 6 0 -0.805887 -2.525797 -0.929207 15 6 0 0.475544 -1.388850 0.874220 16 6 0 -3.968696 -0.894951 0.470476 17 6 0 -3.518001 -0.261936 -1.770238 18 6 0 2.648914 -0.973418 1.062964 19 6 0 -5.305001 -1.120588 0.183567 20 6 0 -4.850687 -0.475110 -2.109726 21 6 0 -3.110391 2.667005 1.365017 22 6 0 2.401550 -1.319409 2.369139 23 6 0 -5.723639 -0.901304 -1.120667 24 6 0 3.943682 -0.566210 0.497768 25 6 0 -2.651703 3.756998 -0.358189 26 6 0 5.123771 -0.594114 1.256838 27 6 0 4.009841 -0.136003 -0.835985 28 6 0 6.332518 -0.201082 0.706614 29 6 0 5.213811 0.258742 -1.397607 30 6 0 6.385057 0.229420 -0.627726 31 6 0 7.630034 0.635237 -1.199692 32 1 0 -1.532169 -2.011892 1.029102 33 1 0 -0.368578 1.026928 1.163446 34 1 0 -1.846987 0.412227 1.940040 35 1 0 -0.149315 -2.116047 -1.698040 36 1 0 -1.796396 -2.689570 -1.361317 37 1 0 -0.407145 -3.491226 -0.606851 38 1 0 -1.060923 1.227245 -1.329383 39 1 0 -2.812348 0.063002 -2.526408 40 1 0 -5.990984 -1.455145 0.952521 41 1 0 -5.211070 -0.316710 -3.119870 42 1 0 -3.525345 2.297333 2.292412 43 1 0 3.084629 -1.357194 3.205631 44 1 0 -2.664938 4.518229 -1.126194 45 1 0 5.105332 -0.931553 2.287852 46 1 0 3.098924 -0.115234 -1.423532 47 1 0 7.238912 -0.227556 1.301992 48 1 0 5.253861 0.591215 -2.429519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617010 4.273531 6.296787 0.000000 5 N 5.082193 3.624909 6.201665 2.933679 0.000000 6 N 2.562474 5.333406 8.719370 3.128167 4.801222 7 N 5.938598 4.748930 6.550719 2.775184 1.351247 8 N 7.163032 4.986697 6.395890 4.786427 2.190047 9 N 9.353605 12.848938 15.794997 9.548472 11.073547 10 C 3.865663 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678641 2.966416 6.387158 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419784 2.918581 14 C 3.914557 4.095173 6.384341 2.817517 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304435 16 C 5.229345 1.352789 3.591526 3.737958 3.479942 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256541 9.976980 4.400742 5.652018 19 C 6.534989 2.334336 2.344971 4.868163 4.520831 20 C 7.403643 4.111375 2.355404 4.135654 4.664761 21 C 5.965188 3.828386 6.106258 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143873 5.872004 23 C 7.496050 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634927 11.136480 5.195818 6.602855 25 C 7.080359 5.384751 6.622703 4.018834 2.089810 26 C 4.705028 8.721816 12.439275 6.561675 7.726356 27 C 4.975407 8.065411 11.080728 4.916766 6.685224 28 C 6.079800 9.997406 13.544350 7.483942 8.743525 29 C 6.293332 9.428224 12.302590 6.086318 7.834976 30 C 6.767834 10.320478 13.487722 7.284366 8.796908 31 C 8.192771 11.710806 14.747773 8.509207 10.032951 32 H 2.768926 2.337453 6.071001 3.304352 4.108794 33 H 3.281893 3.894369 7.443692 2.594454 2.073030 34 H 3.417210 2.309834 6.349833 3.355152 2.059582 35 H 4.381185 4.954080 6.941201 2.530439 5.193522 36 H 4.784091 3.906914 5.449319 3.102898 5.175851 37 H 3.818375 4.601049 7.067694 3.847418 5.940174 38 H 5.212737 4.606600 6.395266 0.977250 2.438298 39 H 6.468842 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223905 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871453 3.456295 6.131573 4.880717 2.132128 43 H 2.447495 6.816441 11.110286 6.188809 6.697104 44 H 8.014252 6.386465 7.119721 4.612987 3.131044 45 H 4.436514 8.693144 12.674526 7.056867 7.969426 46 H 4.904956 7.449263 10.160081 3.991799 6.035767 47 H 6.779533 10.853124 14.536369 8.521720 9.646715 48 H 7.116724 9.908024 12.424454 6.242551 8.143507 6 7 8 9 10 6 N 0.000000 7 N 5.080929 0.000000 8 N 6.952053 2.254708 0.000000 9 N 7.611989 10.676894 12.660671 0.000000 10 C 3.230516 2.975421 4.499761 10.382454 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576134 2.428144 3.608964 10.423044 1.547222 13 C 4.672479 3.426075 4.412425 11.827524 1.535093 14 C 3.026164 5.382616 7.027500 10.100861 2.553141 15 C 1.298411 4.886948 6.492980 8.871847 2.558050 16 C 5.521883 4.314759 4.692206 12.926509 2.578009 17 C 5.501468 3.710440 4.733511 12.224001 2.548253 18 C 1.377274 5.983656 7.747585 6.865745 4.441294 19 C 6.852746 5.238432 5.244915 14.224492 3.868079 20 C 6.836812 4.739308 5.279474 13.578423 3.844316 21 C 6.047602 2.198888 1.323797 12.256944 3.604875 22 C 2.314830 6.472379 7.941181 7.775521 4.816914 23 C 7.397405 5.390792 5.497412 14.498391 4.333290 24 C 2.453697 6.695473 8.590009 5.395712 5.550004 25 C 6.389838 1.323809 1.353345 11.708316 4.126831 26 C 3.743719 7.869930 9.652246 4.833087 6.837290 27 C 2.829701 6.504204 8.579078 4.834629 5.611686 28 C 4.878241 8.727398 10.575682 3.510893 7.936252 29 C 4.214941 7.513549 9.602244 3.512208 6.903781 30 C 5.072153 8.572707 10.557525 2.592130 7.970570 31 C 6.467045 9.703411 11.692595 1.163215 9.288030 32 H 3.329218 4.968465 6.100967 10.939472 2.143846 33 H 2.953944 2.732267 4.161704 9.445836 2.160034 34 H 4.058660 3.303133 3.920165 11.106561 2.194103 35 H 2.796789 5.288860 7.173230 9.317536 2.830947 36 H 4.063802 5.509397 6.984540 11.065710 2.767571 37 H 3.259705 6.386863 7.986833 10.144080 3.502147 38 H 3.784320 1.920957 4.054828 9.713965 1.934195 39 H 5.275008 3.556060 4.966212 11.523860 2.708456 40 H 7.583894 6.074432 5.800355 15.062722 4.730980 41 H 7.579309 5.315193 5.866256 13.989921 4.713851 42 H 6.400704 3.228131 2.152203 12.865384 4.014447 43 H 3.358707 7.332349 8.683285 7.747250 5.836498 44 H 7.092538 2.103195 2.149897 11.865743 4.960891 45 H 4.107480 8.278605 9.903409 5.634070 7.128737 46 H 2.448428 5.767377 7.925318 5.654348 4.831259 47 H 5.844945 9.673980 11.445104 3.492676 8.914867 48 H 4.844078 7.654444 9.803676 3.495210 7.231091 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104284 1.395763 3.823890 4.489790 17 C 3.571333 3.640443 1.397044 3.631523 4.920517 18 C 3.675442 4.447983 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827835 20 C 4.745804 4.806712 2.442544 4.686081 6.173134 21 C 4.908202 2.534498 3.629868 6.126940 5.435970 22 C 3.914558 4.584127 6.196348 4.756270 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940820 5.567764 7.048573 5.332414 3.584192 25 C 5.644075 3.478098 4.237792 6.573174 6.146402 26 C 6.171473 6.703855 8.343155 6.608406 4.731175 27 C 5.220687 5.820252 7.063448 5.376899 4.121369 28 C 7.362930 7.831471 9.447004 7.683556 5.978547 29 C 6.583093 7.086981 8.333349 6.649047 5.506989 30 C 7.545432 8.004311 9.448423 7.706607 6.308485 31 C 8.919912 9.326090 10.747617 9.012772 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575301 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185095 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699909 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408776 2.736468 3.782923 3.749739 39 H 3.760721 3.872406 2.130287 3.644011 4.947967 40 H 5.149922 5.091994 3.427693 5.618934 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100559 2.874675 3.937474 6.406002 5.621951 43 H 4.948866 5.462833 7.198154 5.796432 3.499115 44 H 6.491054 4.461078 5.036176 7.287878 6.982682 45 H 6.358798 6.879172 8.610625 6.916183 4.862346 46 H 4.567005 5.222817 6.218426 4.615487 3.712666 47 H 8.302763 8.732983 10.430685 8.659038 6.875663 48 H 7.045928 7.519801 8.582996 6.977625 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003735 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771528 4.309834 6.820081 4.534093 4.997535 22 C 6.660715 7.300259 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919251 7.804687 1.470268 9.270609 9.173235 25 C 4.905282 4.346975 7.245209 5.578919 5.080762 26 C 9.131365 9.162628 2.511250 10.497065 10.527949 27 C 8.120339 7.586639 2.481812 9.422058 8.958034 28 C 10.327257 10.157323 3.780532 11.685500 11.535637 29 C 9.441355 8.755256 3.761825 10.726047 10.116312 30 C 10.472367 9.980848 4.273642 11.795685 11.354938 31 C 11.817846 11.198622 5.702538 13.126746 12.563018 32 H 2.737935 3.852555 4.308251 3.967823 4.819388 33 H 4.139406 4.492944 3.621703 5.471770 5.749702 34 H 2.893092 4.124676 4.785645 4.170442 5.119588 35 H 4.558641 3.845905 4.093755 5.577856 4.996504 36 H 3.360805 3.004088 5.346316 4.142304 3.846121 37 H 4.537171 4.632408 4.297341 5.498516 5.576796 38 H 4.024718 2.906759 4.932457 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654022 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702255 4.801566 7.094423 4.392788 5.368593 43 H 7.579191 8.339879 2.219944 8.920468 9.591680 44 H 5.792379 4.898213 7.949064 6.362520 5.538796 45 H 9.254306 9.553970 2.745194 10.622560 10.893545 46 H 7.358430 6.627626 2.668643 8.615072 7.987283 47 H 11.258211 11.187089 4.656342 12.625297 12.564215 48 H 9.781321 8.837878 4.629392 11.011270 10.165688 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073511 8.852811 0.000000 24 C 7.808056 2.539194 9.807584 0.000000 25 C 2.089957 7.664437 5.631869 7.932332 0.000000 26 C 8.857088 3.028820 11.109149 1.403416 9.055301 27 C 7.962347 3.776224 9.767670 1.402980 7.730454 28 C 9.890801 4.412160 12.213934 2.425587 9.875040 29 C 9.095282 4.958604 11.002282 2.426154 8.670899 30 C 10.003818 5.220000 12.171362 2.803584 9.704612 31 C 11.227758 6.625273 13.442016 4.232498 10.778109 32 H 4.949313 4.213001 4.839766 5.688343 6.038048 33 H 3.201253 3.825258 6.132857 4.645083 3.870571 34 H 2.647803 4.607902 5.110941 6.047258 4.137260 35 H 6.405300 4.866568 5.734287 4.896548 6.523021 36 H 6.152428 5.780691 4.321926 6.396354 6.579974 37 H 7.008538 4.632718 5.936060 5.357760 7.591879 38 H 3.678725 5.670382 5.129835 5.621479 3.142205 39 H 4.691786 7.284379 3.373665 7.428693 4.286326 40 H 5.045799 8.512336 2.162480 9.984717 6.327337 41 H 5.781835 9.438570 2.145062 9.846777 5.547282 42 H 1.081159 6.943688 5.168450 8.197987 3.149533 43 H 7.613166 1.080622 9.823964 2.948923 8.471203 44 H 3.135537 8.483199 6.223103 8.494859 1.081424 45 H 9.016614 2.732668 11.352776 2.165018 9.442226 46 H 7.353398 4.039892 8.862689 2.146716 7.014189 47 H 10.746651 5.072575 13.204201 3.408813 10.791530 48 H 9.416375 5.900278 11.155547 3.409577 8.764162 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140959 8.076901 7.520169 8.393511 33 H 5.727337 4.951837 6.827985 6.189682 7.032489 34 H 7.076083 6.504560 8.294684 7.811422 8.625160 35 H 6.233218 4.686394 7.173814 5.873074 7.024586 36 H 7.689888 6.364673 8.749180 7.605055 8.717502 37 H 6.515952 5.551558 7.614020 6.803139 7.744525 38 H 6.946676 5.273949 7.800536 6.349404 7.545236 39 H 8.816276 7.031316 9.703130 8.107511 9.392814 40 H 11.152208 10.244774 12.389586 11.576180 12.589731 41 H 11.226818 9.501262 12.161815 10.581846 11.873466 42 H 9.178240 8.513932 10.292439 9.702832 10.536581 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616593 8.142406 10.324015 8.960557 10.027201 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349589 3.256749 0.000000 34 H 9.986069 2.608691 1.779508 0.000000 35 H 8.266570 3.059483 4.256109 4.744458 0.000000 36 H 9.996902 2.498633 4.714387 4.530194 1.776284 37 H 9.054027 2.475975 4.852747 4.878191 1.774341 38 H 8.712062 4.034418 2.594931 3.459953 3.484901 39 H 10.541867 4.311113 4.529481 4.582907 3.539236 40 H 13.947539 4.494092 6.149522 4.651342 6.448826 41 H 13.018726 5.798441 6.603172 6.119729 5.557029 42 H 11.806771 4.913056 3.585202 2.548466 6.840994 43 H 6.636065 5.145943 4.666818 5.390121 5.922857 44 H 11.003158 6.969285 4.764967 5.189420 7.118214 45 H 4.581693 6.841637 5.921454 7.089531 6.700871 46 H 4.598290 5.573127 4.474434 6.004487 3.824874 47 H 2.675035 8.954897 7.711473 9.130716 8.194662 48 H 2.675932 8.049126 6.686634 8.339492 6.087581 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156936 4.701302 2.419881 0.000000 40 H 4.946940 6.144633 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500049 4.299845 42 H 6.419362 7.185841 4.509530 5.359256 4.685699 43 H 6.815911 5.592995 6.665678 8.345511 9.351622 44 H 7.263746 8.337788 3.666705 4.672406 7.145966 45 H 8.002556 6.731911 7.467763 9.319650 11.188631 46 H 5.531296 4.935262 4.372121 6.015916 9.490386 47 H 9.736093 8.529796 8.827674 10.759595 13.291322 48 H 7.849250 7.213559 6.441376 8.084066 11.919409 41 42 43 44 45 41 H 0.000000 42 H 6.242409 0.000000 43 H 10.483948 7.607976 0.000000 44 H 5.816714 4.166478 9.292083 0.000000 45 H 11.664031 9.214896 2.259808 10.086273 0.000000 46 H 8.483758 7.969295 4.792893 7.401317 4.297257 47 H 13.212223 11.100686 4.707227 11.247435 2.453506 48 H 10.526903 10.113454 6.344824 8.934622 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740153 0.0625196 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881940099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2164. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3340 3004. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002101 -0.000001510 2 9 0.000000309 -0.000001943 -0.000000367 3 9 -0.000000051 0.000001224 0.000000318 4 8 -0.000000499 0.000001145 0.000000714 5 7 0.000000591 -0.000001497 0.000002690 6 7 0.000000137 0.000000474 -0.000001391 7 7 -0.000000841 0.000000237 0.000003448 8 7 -0.000000174 -0.000000693 0.000004090 9 7 -0.000000121 0.000001979 -0.000000598 10 6 0.000000064 0.000000203 -0.000000124 11 6 0.000000068 -0.000000349 -0.000001263 12 6 0.000000094 -0.000001014 0.000001385 13 6 0.000000095 0.000000342 0.000000366 14 6 -0.000000029 0.000000932 -0.000002219 15 6 0.000000207 -0.000001677 -0.000001500 16 6 -0.000000073 -0.000000523 -0.000000209 17 6 -0.000000336 0.000001598 0.000000433 18 6 0.000000208 -0.000001123 -0.000001388 19 6 0.000000361 -0.000000380 0.000000174 20 6 -0.000000218 0.000002050 0.000000478 21 6 0.000000395 -0.000001371 0.000003326 22 6 0.000000419 -0.000002687 -0.000001886 23 6 -0.000000549 0.000000926 0.000000106 24 6 0.000000078 -0.000000362 -0.000001202 25 6 -0.000000072 0.000001025 0.000004304 26 6 0.000000150 -0.000001242 -0.000001359 27 6 -0.000000056 0.000000967 -0.000000731 28 6 0.000000398 -0.000000522 -0.000001328 29 6 -0.000000309 0.000001583 -0.000000811 30 6 -0.000000175 0.000000753 -0.000000781 31 6 -0.000000530 0.000001326 -0.000000580 32 1 0.000000208 -0.000000955 -0.000001725 33 1 0.000000234 -0.000001231 0.000001196 34 1 0.000000456 -0.000002108 0.000000841 35 1 -0.000000217 0.000001685 -0.000002108 36 1 -0.000000174 0.000001299 -0.000002308 37 1 -0.000000002 0.000000607 -0.000003337 38 1 -0.000000294 0.000001073 0.000001675 39 1 -0.000000488 0.000002454 0.000000628 40 1 0.000000129 -0.000001137 -0.000000331 41 1 -0.000000557 0.000002980 0.000000730 42 1 0.000000461 -0.000002573 0.000003017 43 1 0.000000576 -0.000003206 -0.000001827 44 1 -0.000000323 0.000001046 0.000005132 45 1 0.000000448 -0.000002178 -0.000001845 46 1 -0.000000274 0.000001517 -0.000000582 47 1 0.000000200 -0.000001138 -0.000001513 48 1 -0.000000444 0.000002584 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005132 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000122 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= 5.64D-11 DEPred=-3.01D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.96273190D-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: 0.38759 0.61241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79315 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91953 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.000456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571738 2 9 0 -3.568842 -1.114869 1.743982 3 9 0 -7.012119 -1.112371 -1.424076 4 8 0 -0.871095 0.270610 -1.266944 5 7 0 -2.118243 2.042417 0.710880 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809857 2.736458 -0.406740 8 7 0 -3.471554 3.764277 0.718451 9 7 0 8.643703 0.965874 -1.664658 10 6 0 -1.558202 -0.216470 -0.142144 11 6 0 -0.888704 -1.568577 0.262967 12 6 0 -1.428081 0.804229 1.013339 13 6 0 -3.036806 -0.461679 -0.473976 14 6 0 -0.805901 -2.525826 -0.929195 15 6 0 0.475537 -1.388873 0.874221 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518008 -0.261957 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120568 0.183590 20 6 0 -4.850697 -0.475123 -2.109714 21 6 0 -3.110340 2.667030 1.364990 22 6 0 2.401548 -1.319452 2.369134 23 6 0 -5.723649 -0.901297 -1.120645 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651653 3.756996 -0.358235 26 6 0 5.123769 -0.594166 1.256825 27 6 0 4.009815 -0.135931 -0.835957 28 6 0 6.332511 -0.201112 0.706607 29 6 0 5.213780 0.258837 -1.397574 30 6 0 6.385036 0.229465 -0.627709 31 6 0 7.630008 0.635305 -1.199668 32 1 0 -1.532181 -2.011898 1.029109 33 1 0 -0.368555 1.026911 1.163417 34 1 0 -1.846966 0.412236 1.940026 35 1 0 -0.149325 -2.116087 -1.698031 36 1 0 -1.796411 -2.689596 -1.361305 37 1 0 -0.407166 -3.491255 -0.606830 38 1 0 -1.060916 1.227210 -1.329409 39 1 0 -2.812356 0.062965 -2.526413 40 1 0 -5.990989 -1.455108 0.952550 41 1 0 -5.211083 -0.316734 -3.119858 42 1 0 -3.525291 2.297375 2.292392 43 1 0 3.084629 -1.357245 3.205624 44 1 0 -2.664883 4.518217 -1.126249 45 1 0 5.105340 -0.931666 2.287820 46 1 0 3.098890 -0.115123 -1.423491 47 1 0 7.238913 -0.227626 1.301972 48 1 0 5.253819 0.591367 -2.429468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801190 7 N 5.938624 4.748932 6.550724 2.775182 1.351247 8 N 7.163056 4.986707 6.395915 4.786428 2.190048 9 N 9.353604 12.848914 15.794991 9.548453 11.073464 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678663 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965211 3.828396 6.106278 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872009 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634913 11.136476 5.195812 6.602813 25 C 7.080385 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439274 6.561680 7.726343 27 C 4.975406 8.065386 11.080719 4.916738 6.685133 28 C 6.079799 9.997395 13.544348 7.483941 8.743494 29 C 6.293331 9.428197 12.302581 6.086288 7.834877 30 C 6.767833 10.320457 13.487716 7.284350 8.796839 31 C 8.192769 11.710783 14.747766 8.509188 10.032874 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594454 2.073030 34 H 3.417229 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818353 4.601057 7.067699 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456307 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697113 44 H 8.014278 6.386472 7.119739 4.612986 3.131045 45 H 4.436514 8.693145 12.674527 7.056883 7.969446 46 H 4.904955 7.449231 10.160069 3.991751 6.035644 47 H 6.779533 10.853117 14.536369 8.521725 9.646702 48 H 7.116723 9.907991 12.424443 6.242509 8.143380 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611989 10.676808 12.660558 0.000000 10 C 3.230503 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422985 1.547222 13 C 4.672471 3.426077 4.412437 11.827506 1.535093 14 C 3.026175 5.382613 7.027506 10.100886 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692220 12.926490 2.578010 17 C 5.501463 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238436 5.244934 14.224477 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047568 2.198887 1.323798 12.256844 3.604879 22 C 2.314830 6.472389 7.941183 7.775519 4.816918 23 C 7.397401 5.390797 5.497435 14.498382 4.333290 24 C 2.453697 6.695434 8.589957 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708209 4.126834 26 C 3.743718 7.869922 9.652225 4.833087 6.837287 27 C 2.829703 6.504109 8.578968 4.834629 5.611655 28 C 4.878240 8.727372 10.575639 3.510892 7.936244 29 C 4.214943 7.513443 9.602119 3.512208 6.903749 30 C 5.072153 8.572637 10.557434 2.592130 7.970549 31 C 6.467045 9.703331 11.692490 1.163215 9.288007 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953904 2.732269 4.161703 9.445767 2.160033 34 H 4.058633 3.303134 3.920167 11.106503 2.194103 35 H 2.796799 5.288855 7.173233 9.317561 2.830948 36 H 4.063811 5.509395 6.984553 11.065733 2.767571 37 H 3.259724 6.386860 7.986839 10.144123 3.502147 38 H 3.784304 1.920953 4.054827 9.713923 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074435 5.800374 15.062707 4.730981 41 H 7.579307 5.315198 5.866279 13.989917 4.713850 42 H 6.400669 3.228130 2.152204 12.865285 4.014451 43 H 3.358708 7.332364 8.683291 7.747247 5.836505 44 H 7.092507 2.103195 2.149898 11.865629 4.960894 45 H 4.107476 8.278631 9.903430 5.634070 7.128746 46 H 2.448431 5.767243 7.925175 5.654349 4.831214 47 H 5.844943 9.673972 11.445082 3.492674 8.914865 48 H 4.844081 7.654304 9.803514 3.495211 7.231050 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629879 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703844 8.343153 6.608402 4.731174 27 C 5.220689 5.820181 7.063427 5.376933 4.121370 28 C 7.362929 7.831448 9.446998 7.683559 5.978547 29 C 6.583096 7.086908 8.333327 6.649082 5.506990 30 C 7.545432 8.004260 9.448408 7.706627 6.308485 31 C 8.919913 9.326034 10.747600 9.012795 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982681 45 H 6.358793 6.879188 8.610630 6.916163 4.862343 46 H 4.567010 5.222721 6.218395 4.615540 3.712668 47 H 8.302761 8.732973 10.430684 8.659034 6.875662 48 H 7.045932 7.519709 8.582967 6.977673 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820054 4.534111 4.997552 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578932 5.080778 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120318 7.586625 2.481812 9.422043 8.958023 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441333 8.755240 3.761825 10.726029 10.116301 30 C 10.472351 9.980839 4.273642 11.795672 11.354932 31 C 11.817828 11.198611 5.702537 13.126732 12.563011 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142318 3.846125 37 H 4.537178 4.632409 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094393 4.392808 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362533 5.538812 45 H 9.254308 9.553976 2.745193 10.622561 10.893550 46 H 7.358402 6.627604 2.668642 8.615051 7.987267 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781293 8.837857 4.629392 11.011249 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808007 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631884 7.932285 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055287 27 C 7.962246 3.776222 9.767659 1.402980 7.730346 28 C 9.890761 4.412160 12.213931 2.425587 9.875004 29 C 9.095170 4.958602 11.002270 2.426154 8.670777 30 C 10.003736 5.219999 12.171354 2.803583 9.704527 31 C 11.227665 6.625271 13.442007 4.232498 10.778011 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645040 3.870572 34 H 2.647805 4.607901 5.110944 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621461 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168472 8.197936 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483207 6.223119 8.494812 1.081424 45 H 9.016631 2.732670 11.352778 2.165018 9.442251 46 H 7.353267 4.039889 8.862674 2.146716 7.014044 47 H 10.746630 5.072575 13.204201 3.408813 10.791515 48 H 9.416233 5.900276 11.155531 3.409577 8.764001 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727323 4.951749 6.827957 6.189594 7.032427 34 H 7.076069 6.504495 8.294659 7.811353 8.625110 35 H 6.233213 4.686431 7.173815 5.873112 7.024605 36 H 7.689884 6.364704 8.749182 7.605087 8.717519 37 H 6.515948 5.551614 7.614028 6.803198 7.744559 38 H 6.946678 5.273894 7.800527 6.349346 7.545202 39 H 8.816280 7.031303 9.703131 8.107497 9.392807 40 H 11.152204 10.244758 12.389579 11.576163 12.589718 41 H 11.226820 9.501256 12.161817 10.581839 11.873463 42 H 9.178216 8.513834 10.292396 9.702723 10.536499 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616580 8.142295 10.323979 8.960428 10.027112 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349523 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256100 4.744456 0.000000 36 H 9.996923 2.498634 4.714384 4.530199 1.776284 37 H 9.054067 2.475975 4.852740 4.878191 1.774342 38 H 8.712022 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806678 4.913064 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666828 5.390124 5.922849 44 H 11.003053 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921472 7.089542 6.700849 46 H 4.598290 5.573134 4.474316 6.004403 3.824936 47 H 2.675034 8.954896 7.711461 9.130703 8.194655 48 H 2.675932 8.049133 6.686524 8.339408 6.087634 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359268 4.685720 43 H 6.815904 5.592981 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002537 6.731881 7.467784 9.319659 11.188631 46 H 5.531343 4.935346 4.372035 6.015894 9.490366 47 H 9.736088 8.529791 8.827676 10.759600 13.291318 48 H 7.849295 7.213638 6.441297 8.084045 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664035 9.214908 2.259814 10.086301 0.000000 46 H 8.483747 7.969172 4.792888 7.401167 4.297256 47 H 13.212227 11.100660 4.707229 11.247420 2.453508 48 H 10.526893 10.113318 6.344820 8.934449 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889578889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2841 2646. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1638 1443. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000525 -0.000002592 -0.000001775 2 9 0.000000358 -0.000001889 -0.000000351 3 9 -0.000000231 0.000001220 0.000000262 4 8 -0.000000233 0.000001218 0.000000511 5 7 0.000000020 -0.000000709 0.000002521 6 7 0.000000079 -0.000000233 -0.000001252 7 7 -0.000000127 0.000000345 0.000003184 8 7 -0.000000032 -0.000000881 0.000004630 9 7 -0.000000345 0.000001883 -0.000000534 10 6 -0.000000037 0.000000084 0.000000188 11 6 0.000000092 -0.000000330 -0.000001358 12 6 0.000000174 -0.000001083 0.000001185 13 6 -0.000000074 0.000000378 0.000000147 14 6 -0.000000098 0.000000898 -0.000002323 15 6 0.000000210 -0.000000882 -0.000001386 16 6 0.000000120 -0.000000598 -0.000000097 17 6 -0.000000312 0.000001669 0.000000489 18 6 0.000000226 -0.000001019 -0.000001385 19 6 0.000000041 -0.000000362 -0.000000074 20 6 -0.000000365 0.000001976 0.000000515 21 6 0.000000178 -0.000001525 0.000003385 22 6 0.000000463 -0.000002348 -0.000001667 23 6 -0.000000173 0.000000949 0.000000249 24 6 0.000000121 -0.000000408 -0.000001204 25 6 -0.000000073 0.000000200 0.000004311 26 6 0.000000250 -0.000001138 -0.000001450 27 6 -0.000000150 0.000000928 -0.000000802 28 6 0.000000128 -0.000000545 -0.000001295 29 6 -0.000000235 0.000001525 -0.000000608 30 6 -0.000000102 0.000000799 -0.000000880 31 6 -0.000000262 0.000001403 -0.000000665 32 1 0.000000248 -0.000001105 -0.000001650 33 1 0.000000185 -0.000001211 0.000001194 34 1 0.000000353 -0.000002028 0.000000836 35 1 -0.000000259 0.000001686 -0.000002011 36 1 -0.000000171 0.000001306 -0.000002288 37 1 -0.000000015 0.000000584 -0.000003358 38 1 -0.000000281 0.000001311 0.000001524 39 1 -0.000000473 0.000002453 0.000000677 40 1 0.000000223 -0.000001153 -0.000000269 41 1 -0.000000570 0.000002986 0.000000730 42 1 0.000000365 -0.000002418 0.000003036 43 1 0.000000631 -0.000003170 -0.000001855 44 1 -0.000000341 0.000001070 0.000005124 45 1 0.000000449 -0.000002177 -0.000001797 46 1 -0.000000260 0.000001494 -0.000000605 47 1 0.000000248 -0.000001128 -0.000001473 48 1 -0.000000467 0.000002564 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005124 RMS 0.000001398 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 0.000000020 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= -5.18D-11 DEPred=-5.00D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.04262239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71253 0.28747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -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 0.000012 0.000004 NO Predicted change in Energy=-4.790131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718959 2.571738 2 9 0 -3.568843 -1.114876 1.743979 3 9 0 -7.012116 -1.112374 -1.424083 4 8 0 -0.871095 0.270618 -1.266940 5 7 0 -2.118250 2.042417 0.710887 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809863 2.736462 -0.406729 8 7 0 -3.471565 3.764273 0.718461 9 7 0 8.643709 0.965855 -1.664665 10 6 0 -1.558202 -0.216467 -0.142141 11 6 0 -0.888703 -1.568573 0.262966 12 6 0 -1.428085 0.804229 1.013344 13 6 0 -3.036805 -0.461678 -0.473977 14 6 0 -0.805898 -2.525820 -0.929198 15 6 0 0.475538 -1.388869 0.874220 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261952 -1.770236 18 6 0 2.648907 -0.973433 1.062964 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850695 -0.475119 -2.109717 21 6 0 -3.110350 2.667024 1.364997 22 6 0 2.401548 -1.319444 2.369135 23 6 0 -5.723647 -0.901298 -1.120650 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651662 3.756997 -0.358223 26 6 0 5.123768 -0.594149 1.256830 27 6 0 4.009821 -0.135952 -0.835965 28 6 0 6.332511 -0.201099 0.706610 29 6 0 5.213787 0.258811 -1.397583 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630013 0.635290 -1.199673 32 1 0 -1.532179 -2.011897 1.029107 33 1 0 -0.368559 1.026913 1.163424 34 1 0 -1.846970 0.412233 1.940030 35 1 0 -0.149324 -2.116078 -1.698034 36 1 0 -1.796408 -2.689591 -1.361308 37 1 0 -0.407162 -3.491249 -0.606836 38 1 0 -1.060917 1.227217 -1.329402 39 1 0 -2.812354 0.062974 -2.526412 40 1 0 -5.990989 -1.455117 0.952543 41 1 0 -5.211080 -0.316727 -3.119861 42 1 0 -3.525301 2.297365 2.292398 43 1 0 3.084628 -1.357237 3.205625 44 1 0 -2.664893 4.518221 -1.126234 45 1 0 5.105336 -0.931630 2.287830 46 1 0 3.098899 -0.115156 -1.423503 47 1 0 7.238910 -0.227600 1.301979 48 1 0 5.253830 0.591324 -2.429482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938618 4.748933 6.550724 2.775182 1.351247 8 N 7.163050 4.986706 6.395911 4.786428 2.190048 9 N 9.353604 12.848919 15.794992 9.548457 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143882 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136476 5.195813 6.602821 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561678 7.726341 27 C 4.975406 8.065393 11.080721 4.916745 6.685155 28 C 6.079800 9.997397 13.544348 7.483940 8.743497 29 C 6.293331 9.428204 12.302583 6.086296 7.834900 30 C 6.767833 10.320462 13.487716 7.284353 8.796852 31 C 8.192770 11.710788 14.747767 8.509192 10.032889 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281912 3.894371 7.443695 2.594454 2.073030 34 H 3.417224 2.309836 6.349836 3.355151 2.059583 35 H 4.381177 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175855 37 H 3.818358 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871468 3.456305 6.131592 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188820 6.697111 44 H 8.014272 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693144 12.674526 7.056877 7.969435 46 H 4.904955 7.449239 10.160072 3.991764 6.035676 47 H 6.779534 10.853118 14.536368 8.521722 9.646699 48 H 7.116723 9.908000 12.424445 6.242520 8.143411 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676825 12.660580 0.000000 10 C 3.230505 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422998 1.547222 13 C 4.672472 3.426077 4.412435 11.827510 1.535093 14 C 3.026173 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926494 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224480 3.868080 20 C 6.836809 4.739312 5.279492 13.578417 3.844316 21 C 6.047574 2.198887 1.323798 12.256864 3.604878 22 C 2.314830 6.472386 7.941182 7.775519 4.816917 23 C 7.397402 5.390797 5.497431 14.498384 4.333290 24 C 2.453698 6.695441 8.589967 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708230 4.126834 26 C 3.743719 7.869919 9.652224 4.833087 6.837286 27 C 2.829702 6.504131 8.578994 4.834629 5.611663 28 C 4.878240 8.727373 10.575643 3.510892 7.936244 29 C 4.214942 7.513468 9.602148 3.512208 6.903757 30 C 5.072153 8.572651 10.557452 2.592130 7.970553 31 C 6.467045 9.703346 11.692511 1.163215 9.288012 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445781 2.160033 34 H 4.058638 3.303134 3.920167 11.106515 2.194103 35 H 2.796798 5.288856 7.173232 9.317556 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767572 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934193 39 H 5.275005 3.556063 4.966223 11.523852 2.708455 40 H 7.583890 6.074436 5.800372 15.062711 4.730981 41 H 7.579307 5.315197 5.866275 13.989917 4.713850 42 H 6.400675 3.228130 2.152204 12.865305 4.014450 43 H 3.358708 7.332361 8.683290 7.747248 5.836503 44 H 7.092512 2.103195 2.149898 11.865651 4.960894 45 H 4.107478 8.278618 9.903417 5.634070 7.128742 46 H 2.448429 5.767278 7.925212 5.654349 4.831226 47 H 5.844944 9.673967 11.445079 3.492674 8.914864 48 H 4.844080 7.654338 9.803554 3.495211 7.231060 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196349 4.756265 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171472 6.703843 8.343152 6.608404 4.731174 27 C 5.220688 5.820198 7.063432 5.376924 4.121370 28 C 7.362930 7.831451 9.446998 7.683559 5.978547 29 C 6.583095 7.086925 8.333332 6.649072 5.506990 30 C 7.545432 8.004270 9.448411 7.706622 6.308485 31 C 8.919913 9.326045 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879179 8.610627 6.916170 4.862344 46 H 4.567008 5.222746 6.218403 4.615525 3.712667 47 H 8.302762 8.732971 10.430683 8.659037 6.875662 48 H 7.045930 7.519731 8.582974 6.977660 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820059 4.534108 4.997550 22 C 6.660714 7.300261 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905291 4.346986 7.245190 5.578931 5.080776 26 C 9.131361 9.162627 2.511249 10.497061 10.527949 27 C 8.120324 7.586628 2.481812 9.422046 8.958026 28 C 10.327250 10.157321 3.780532 11.685495 11.535635 29 C 9.441338 8.755243 3.761825 10.726033 10.116303 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702537 13.126735 12.563011 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558649 3.845909 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392805 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949046 6.362532 5.538810 45 H 9.254307 9.553973 2.745193 10.622560 10.893548 46 H 7.358409 6.627610 2.668642 8.615057 7.987271 47 H 11.258207 11.187088 4.656342 12.625294 12.564215 48 H 9.781300 8.837862 4.629392 11.011254 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808016 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631883 7.932293 0.000000 26 C 8.857067 3.028821 11.109148 1.403415 9.055284 27 C 7.962270 3.776223 9.767661 1.402980 7.730372 28 C 9.890765 4.412160 12.213931 2.425587 9.875007 29 C 9.095196 4.958603 11.002273 2.426154 8.670805 30 C 10.003752 5.219999 12.171355 2.803583 9.704543 31 C 11.227683 6.625272 13.442008 4.232498 10.778030 32 H 4.949318 4.213000 4.839762 5.688345 6.038052 33 H 3.201252 3.825262 6.132859 4.645048 3.870572 34 H 2.647805 4.607901 5.110944 6.047230 4.137262 35 H 6.405303 4.866563 5.734295 4.896557 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357776 7.591881 38 H 3.678723 5.670390 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943684 5.168468 8.197945 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483205 6.223118 8.494820 1.081424 45 H 9.016620 2.732669 11.352777 2.165018 9.442237 46 H 7.353301 4.039890 8.862678 2.146716 7.014082 47 H 10.746628 5.072575 13.204200 3.408813 10.791511 48 H 9.416268 5.900277 11.155535 3.409577 8.764040 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727322 4.951770 6.827960 6.189614 7.032440 34 H 7.076069 6.504511 8.294662 7.811369 8.625120 35 H 6.233216 4.686422 7.173816 5.873102 7.024601 36 H 7.689886 6.364695 8.749183 7.605079 8.717515 37 H 6.515951 5.551599 7.614028 6.803183 7.744551 38 H 6.946675 5.273907 7.800527 6.349360 7.545208 39 H 8.816278 7.031306 9.703130 8.107500 9.392807 40 H 11.152204 10.244762 12.389580 11.576167 12.589721 41 H 11.226819 9.501257 12.161815 10.581840 11.873463 42 H 9.178216 8.513857 10.292401 9.702748 10.536515 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616577 8.142321 10.323981 8.960457 10.027129 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349536 3.256750 0.000000 34 H 9.986025 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530199 1.776284 37 H 9.054057 2.475975 4.852741 4.878191 1.774342 38 H 8.712030 4.034416 2.594930 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539238 40 H 13.947527 4.494091 6.149525 4.651345 6.448835 41 H 13.018722 5.798435 6.603174 6.119731 5.557035 42 H 11.806697 4.913063 3.585199 2.548466 6.840998 43 H 6.636063 5.145942 4.666825 5.390123 5.922850 44 H 11.003073 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841635 5.921462 7.089535 6.700857 46 H 4.598290 5.573132 4.474347 6.004424 3.824919 47 H 2.675034 8.954897 7.711459 9.130702 8.194659 48 H 2.675932 8.049131 6.686551 8.339428 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145977 45 H 8.002544 6.731892 7.467776 9.319656 11.188631 46 H 5.531329 4.935322 4.372058 6.015900 9.490371 47 H 9.736091 8.529795 8.827672 10.759597 13.291318 48 H 7.849283 7.213616 6.441317 8.084050 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664033 9.214898 2.259812 10.086286 0.000000 46 H 8.483750 7.969204 4.792890 7.401206 4.297257 47 H 13.212225 11.100659 4.707229 11.247415 2.453507 48 H 10.526895 10.113351 6.344821 8.934491 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888014941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2456 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000517 -0.000002608 -0.000001805 2 9 0.000000356 -0.000001877 -0.000000378 3 9 -0.000000227 0.000001223 0.000000269 4 8 -0.000000239 0.000001237 0.000000514 5 7 0.000000069 -0.000000792 0.000002532 6 7 0.000000111 -0.000000217 -0.000001230 7 7 -0.000000144 0.000000335 0.000003155 8 7 0.000000033 -0.000000832 0.000004546 9 7 -0.000000366 0.000001895 -0.000000520 10 6 -0.000000005 0.000000078 0.000000159 11 6 0.000000085 -0.000000304 -0.000001331 12 6 0.000000173 -0.000001082 0.000001162 13 6 -0.000000076 0.000000376 0.000000161 14 6 -0.000000098 0.000000890 -0.000002323 15 6 0.000000197 -0.000000889 -0.000001362 16 6 0.000000097 -0.000000615 -0.000000061 17 6 -0.000000312 0.000001668 0.000000481 18 6 0.000000197 -0.000001018 -0.000001400 19 6 0.000000082 -0.000000351 -0.000000043 20 6 -0.000000387 0.000001968 0.000000510 21 6 0.000000168 -0.000001476 0.000003362 22 6 0.000000501 -0.000002339 -0.000001687 23 6 -0.000000189 0.000000956 0.000000212 24 6 0.000000120 -0.000000415 -0.000001204 25 6 -0.000000164 0.000000237 0.000004394 26 6 0.000000212 -0.000001161 -0.000001464 27 6 -0.000000175 0.000000926 -0.000000765 28 6 0.000000122 -0.000000600 -0.000001179 29 6 -0.000000358 0.000001540 -0.000000656 30 6 -0.000000177 0.000000780 -0.000000844 31 6 -0.000000052 0.000001457 -0.000000761 32 1 0.000000251 -0.000001108 -0.000001652 33 1 0.000000189 -0.000001206 0.000001197 34 1 0.000000343 -0.000002030 0.000000845 35 1 -0.000000257 0.000001690 -0.000002013 36 1 -0.000000175 0.000001304 -0.000002293 37 1 -0.000000016 0.000000578 -0.000003356 38 1 -0.000000275 0.000001295 0.000001521 39 1 -0.000000463 0.000002447 0.000000675 40 1 0.000000212 -0.000001148 -0.000000273 41 1 -0.000000567 0.000002982 0.000000732 42 1 0.000000358 -0.000002429 0.000003065 43 1 0.000000630 -0.000003173 -0.000001856 44 1 -0.000000332 0.000001035 0.000005147 45 1 0.000000458 -0.000002199 -0.000001807 46 1 -0.000000250 0.000001514 -0.000000596 47 1 0.000000277 -0.000001140 -0.000001481 48 1 -0.000000454 0.000002600 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000021 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= 3.82D-11 DEPred=-4.79D-12 R=-7.97D+00 Trust test=-7.97D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.04760051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 0.00000 0.00000 0.00000 0.00000 1.10104 D12 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D13 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 D14 -2.07607 0.00000 0.00000 0.00001 0.00001 -2.07606 D15 -0.01680 0.00000 0.00000 0.00001 0.00001 -0.01679 D16 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11348 -0.00000 0.00000 -0.00000 -0.00000 -3.11348 D19 0.03504 0.00000 0.00000 -0.00000 -0.00000 0.03503 D20 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00704 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D24 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D26 0.00726 0.00000 0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00001 0.00001 -0.91718 D31 1.25162 0.00000 0.00000 0.00001 0.00001 1.25163 D32 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D33 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98740 D34 -0.81860 0.00000 0.00000 0.00001 0.00001 -0.81859 D35 1.22980 0.00000 0.00000 0.00001 0.00001 1.22981 D36 1.17901 0.00000 0.00000 0.00001 0.00001 1.17902 D37 -2.93537 0.00000 0.00000 0.00000 0.00000 -2.93536 D38 -0.88697 0.00000 0.00000 0.00001 0.00001 -0.88696 D39 1.15990 -0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 0.00000 0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 -0.00000 -0.00000 -0.96683 D46 -3.05141 0.00000 0.00000 -0.00000 -0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 -0.00000 -0.00000 1.13180 D48 -3.09521 0.00000 0.00000 0.00000 0.00000 -3.09521 D49 0.05236 0.00000 0.00000 0.00000 0.00000 0.05236 D50 1.12805 0.00000 0.00000 0.00000 0.00000 1.12805 D51 -2.00756 0.00000 0.00000 0.00000 0.00000 -2.00756 D52 -0.98448 -0.00000 0.00000 0.00000 0.00000 -0.98448 D53 2.16309 -0.00000 0.00000 0.00000 0.00000 2.16309 D54 1.12694 0.00000 0.00000 0.00000 0.00000 1.12694 D55 -0.97573 0.00000 0.00000 0.00000 0.00000 -0.97573 D56 -3.06462 0.00000 0.00000 0.00000 0.00000 -3.06462 D57 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 0.00000 0.00000 3.10942 D59 1.02053 -0.00000 0.00000 0.00000 0.00000 1.02053 D60 -3.11792 0.00000 0.00000 0.00000 0.00000 -3.11792 D61 1.06260 0.00000 0.00000 0.00000 0.00000 1.06260 D62 -1.02629 0.00000 0.00000 0.00000 0.00000 -1.02629 D63 1.93477 0.00000 0.00000 0.00002 0.00002 1.93479 D64 -1.23770 0.00000 0.00000 0.00002 0.00002 -1.23768 D65 -2.16757 0.00000 0.00000 0.00002 0.00002 -2.16755 D66 0.94314 0.00000 0.00000 0.00002 0.00002 0.94316 D67 -0.10332 0.00000 0.00000 0.00002 0.00002 -0.10330 D68 3.00739 0.00000 0.00000 0.00002 0.00002 3.00742 D69 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13908 -0.00000 0.00000 -0.00001 -0.00001 3.13908 D88 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D89 -3.05427 0.00000 0.00000 0.00004 0.00004 -3.05423 D90 0.08790 0.00000 0.00000 0.00004 0.00004 0.08794 D91 0.09128 0.00000 0.00000 0.00005 0.00005 0.09133 D92 -3.04973 0.00000 0.00000 0.00005 0.00005 -3.04969 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00001 0.00001 0.01135 D103 0.00402 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000042 0.000004 NO Predicted change in Energy=-9.182585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718990 2.571737 2 9 0 -3.568842 -1.114854 1.743991 3 9 0 -7.012126 -1.112364 -1.424059 4 8 0 -0.871096 0.270588 -1.266955 5 7 0 -2.118225 2.042417 0.710861 6 7 0 1.546811 -1.022803 0.238440 7 7 0 -1.809840 2.736447 -0.406766 8 7 0 -3.471521 3.764290 0.718428 9 7 0 8.643686 0.965924 -1.664642 10 6 0 -1.558201 -0.216480 -0.142148 11 6 0 -0.888709 -1.568587 0.262970 12 6 0 -1.428070 0.804226 1.013327 13 6 0 -3.036807 -0.461684 -0.473974 14 6 0 -0.805909 -2.525843 -0.929186 15 6 0 0.475533 -1.388885 0.874223 16 6 0 -3.968700 -0.894931 0.470497 17 6 0 -3.518011 -0.261971 -1.770234 18 6 0 2.648902 -0.973447 1.062966 19 6 0 -5.305010 -1.120556 0.183603 20 6 0 -4.850702 -0.475132 -2.109708 21 6 0 -3.110313 2.667044 1.364972 22 6 0 2.401547 -1.319474 2.369133 23 6 0 -5.723654 -0.901293 -1.120633 24 6 0 3.943663 -0.566211 0.497777 25 6 0 -2.651626 3.756994 -0.358262 26 6 0 5.123769 -0.594204 1.256816 27 6 0 4.009799 -0.135882 -0.835939 28 6 0 6.332509 -0.201136 0.706601 29 6 0 5.213761 0.258899 -1.397552 30 6 0 6.385024 0.229490 -0.627699 31 6 0 7.629993 0.635344 -1.199655 32 1 0 -1.532187 -2.011900 1.029115 33 1 0 -0.368542 1.026902 1.163400 34 1 0 -1.846955 0.412243 1.940018 35 1 0 -0.149331 -2.116112 -1.698024 36 1 0 -1.796419 -2.689612 -1.361296 37 1 0 -0.407178 -3.491272 -0.606815 38 1 0 -1.060912 1.227189 -1.329425 39 1 0 -2.812360 0.062941 -2.526416 40 1 0 -5.990993 -1.455086 0.952567 41 1 0 -5.211090 -0.316750 -3.119852 42 1 0 -3.525261 2.297399 2.292380 43 1 0 3.084629 -1.357269 3.205622 44 1 0 -2.664854 4.518210 -1.126282 45 1 0 5.105348 -0.931745 2.287797 46 1 0 3.098868 -0.115045 -1.423463 47 1 0 7.238917 -0.227680 1.301956 48 1 0 5.253793 0.591467 -2.429434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617035 4.273532 6.296783 0.000000 5 N 5.082230 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333391 8.719365 3.128155 4.801172 7 N 5.938638 4.748932 6.550726 2.775180 1.351247 8 N 7.163069 4.986712 6.395928 4.786429 2.190048 9 N 9.353603 12.848901 15.794987 9.548441 11.073418 10 C 3.865683 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678675 2.966419 6.387163 2.407213 1.449454 13 C 5.018526 2.372564 4.138744 2.419782 2.918587 14 C 3.914538 4.095188 6.384352 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025211 4.304428 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259281 3.616596 3.612733 2.746465 3.664074 18 C 2.538467 6.256527 9.976976 4.400743 5.651983 19 C 6.534990 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664772 21 C 5.965223 3.828401 6.106289 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143892 5.872011 23 C 7.496052 3.590946 1.340439 4.994200 5.001892 24 C 3.979873 7.634906 11.136473 5.195808 6.602790 25 C 7.080398 5.384761 6.622728 4.018835 2.089812 26 C 4.705028 8.721806 12.439273 6.561684 7.726340 27 C 4.975405 8.065371 11.080714 4.916719 6.685077 28 C 6.079799 9.997390 13.544347 7.483942 8.743482 29 C 6.293330 9.428181 12.302575 6.086269 7.834817 30 C 6.767832 10.320446 13.487712 7.284340 8.796800 31 C 8.192769 11.710770 14.747762 8.509177 10.032831 32 H 2.768924 2.337456 6.070993 3.304350 4.108797 33 H 3.281933 3.894371 7.443696 2.594455 2.073030 34 H 3.417239 2.309836 6.349837 3.355151 2.059583 35 H 4.381168 4.954093 6.941218 2.530435 5.193519 36 H 4.784076 3.906936 5.449334 3.102887 5.175857 37 H 3.818341 4.601061 7.067702 3.847414 5.940174 38 H 5.212768 4.606600 6.395265 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323330 3.857475 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459473 42 H 5.871483 3.456313 6.131609 4.880719 2.132127 43 H 2.447494 6.816436 11.110282 6.188830 6.697118 44 H 8.014292 6.386475 7.119748 4.612986 3.131046 45 H 4.436513 8.693148 12.674528 7.056894 7.969466 46 H 4.904954 7.449210 10.160061 3.991719 6.035565 47 H 6.779533 10.853116 14.536369 8.521730 9.646701 48 H 7.116722 9.907971 12.424435 6.242483 8.143302 6 7 8 9 10 6 N 0.000000 7 N 5.080882 0.000000 8 N 6.952000 2.254707 0.000000 9 N 7.611990 10.676761 12.660494 0.000000 10 C 3.230496 2.975420 4.499768 10.382416 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576088 2.428145 3.608966 10.422952 1.547223 13 C 4.672467 3.426078 4.412444 11.827496 1.535093 14 C 3.026181 5.382611 7.027510 10.100900 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521871 4.314762 4.692227 12.926480 2.578010 17 C 5.501460 3.710446 4.733538 12.223983 2.548252 18 C 1.377274 5.983628 7.747543 6.865744 4.441285 19 C 6.852738 5.238436 5.244944 14.224469 3.868080 20 C 6.836807 4.739314 5.279507 13.578411 3.844315 21 C 6.047549 2.198886 1.323798 12.256788 3.604882 22 C 2.314830 6.472394 7.941184 7.775518 4.816921 23 C 7.397399 5.390798 5.497447 14.498376 4.333290 24 C 2.453697 6.695412 8.589929 5.395712 5.549984 25 C 6.389788 1.323809 1.353345 11.708150 4.126836 26 C 3.743717 7.869922 9.652219 4.833087 6.837287 27 C 2.829704 6.504049 8.578901 4.834629 5.611636 28 C 4.878239 8.727361 10.575621 3.510892 7.936241 29 C 4.214944 7.513379 9.602044 3.512209 6.903730 30 C 5.072153 8.572598 10.557383 2.592131 7.970537 31 C 6.467045 9.703286 11.692432 1.163215 9.287994 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953882 2.732271 4.161703 9.445729 2.160033 34 H 4.058617 3.303134 3.920168 11.106470 2.194102 35 H 2.796805 5.288853 7.173236 9.317575 2.830948 36 H 4.063815 5.509394 6.984559 11.065747 2.767572 37 H 3.259735 6.386859 7.986842 10.144148 3.502147 38 H 3.784294 1.920952 4.054827 9.713900 1.934193 39 H 5.275001 3.556065 4.966235 11.523846 2.708454 40 H 7.583886 6.074436 5.800384 15.062699 4.730982 41 H 7.579305 5.315200 5.866292 13.989915 4.713849 42 H 6.400650 3.228129 2.152204 12.865229 4.014453 43 H 3.358708 7.332372 8.683295 7.747245 5.836508 44 H 7.092490 2.103195 2.149898 11.865565 4.960895 45 H 4.107474 8.278655 9.903451 5.634071 7.128753 46 H 2.448433 5.767157 7.925084 5.654350 4.831185 47 H 5.844942 9.673974 11.445078 3.492674 8.914866 48 H 4.844082 7.654217 9.803414 3.495211 7.231024 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447953 5.911968 4.279523 2.220753 19 C 4.439679 4.407254 2.451788 4.843040 5.827833 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629886 6.126950 5.435962 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182667 6.530476 24 C 4.940821 5.567711 7.048559 5.332431 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171470 6.703842 8.343153 6.608397 4.731172 27 C 5.220691 5.820138 7.063414 5.376955 4.121371 28 C 7.362929 7.831438 9.446996 7.683559 5.978546 29 C 6.583097 7.086864 8.333313 6.649104 5.506991 30 C 7.545432 8.004231 9.448399 7.706638 6.308485 31 C 8.919914 9.326002 10.747591 9.012808 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185089 3.545835 1.090911 2.745135 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091998 3.427693 5.618951 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937492 6.406015 5.621940 43 H 4.948865 5.462845 7.198158 5.796420 3.499114 44 H 6.491055 4.461080 5.036189 7.287881 6.982680 45 H 6.358790 6.879202 8.610635 6.916147 4.862340 46 H 4.567013 5.222660 6.218375 4.615576 3.712669 47 H 8.302759 8.732972 10.430685 8.659028 6.875661 48 H 7.045935 7.519652 8.582948 6.977704 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771549 4.309857 6.820039 4.534120 4.997563 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919235 7.804679 1.470268 9.270596 9.173229 25 C 4.905296 4.346995 7.245174 5.578939 5.080787 26 C 9.131360 9.162630 2.511249 10.497060 10.527951 27 C 8.120306 7.586615 2.481812 9.422033 8.958016 28 C 10.327246 10.157321 3.780532 11.685491 11.535636 29 C 9.441319 8.755229 3.761825 10.726019 10.116293 30 C 10.472342 9.980833 4.273641 11.795665 11.354928 31 C 11.817818 11.198605 5.702537 13.126724 12.563006 32 H 2.737931 3.852545 4.308252 3.967818 4.819378 33 H 4.139408 4.492946 3.621664 5.471772 5.749705 34 H 2.893094 4.124677 4.785612 4.170444 5.119591 35 H 4.558656 3.845915 4.093758 5.577874 4.996518 36 H 3.360826 3.004089 5.346321 4.142325 3.846126 37 H 4.537182 4.632409 4.297352 5.498528 5.576799 38 H 4.024717 2.906759 4.932448 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702278 4.801589 7.094376 4.392819 5.368622 43 H 7.579189 8.339885 2.219944 8.920464 9.591683 44 H 5.792392 4.898232 7.949031 6.362538 5.538820 45 H 9.254312 9.553980 2.745192 10.622562 10.893553 46 H 7.358384 6.627589 2.668642 8.615037 7.987256 47 H 11.258207 11.187092 4.656342 12.625293 12.564218 48 H 9.781276 8.837842 4.629392 11.011235 10.165662 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073541 8.852810 0.000000 24 C 7.807979 2.539193 9.807577 0.000000 25 C 2.089958 7.664448 5.631892 7.932259 0.000000 26 C 8.857062 3.028821 11.109148 1.403415 9.055284 27 C 7.962185 3.776221 9.767651 1.402980 7.730280 28 C 9.890743 4.412160 12.213930 2.425587 9.874989 29 C 9.095103 4.958601 11.002262 2.426154 8.670703 30 C 10.003690 5.219998 12.171349 2.803583 9.704479 31 C 11.227613 6.625270 13.442001 4.232497 10.777956 32 H 4.949323 4.213000 4.839758 5.688346 6.038054 33 H 3.201250 3.825267 6.132860 4.645016 3.870572 34 H 2.647806 4.607901 5.110945 6.047205 4.137263 35 H 6.405305 4.866557 5.734304 4.896564 6.523022 36 H 6.152448 5.780683 4.321942 6.396368 6.579984 37 H 7.008547 4.632700 5.936069 5.357791 7.591883 38 H 3.678723 5.670400 5.129834 5.621451 3.142203 39 H 4.691805 7.284387 3.373665 7.428689 4.286345 40 H 5.045825 8.512331 2.162479 9.984704 6.327356 41 H 5.781863 9.438573 2.145062 9.846775 5.547308 42 H 1.081159 6.943681 5.168484 8.197907 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471221 44 H 3.135538 8.483212 6.223127 8.494786 1.081424 45 H 9.016650 2.732671 11.352780 2.165017 9.442274 46 H 7.353184 4.039887 8.862663 2.146716 7.013952 47 H 10.746625 5.072576 13.204202 3.408813 10.791514 48 H 9.416146 5.900275 11.155521 3.409578 8.763900 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140967 8.076901 7.520176 8.393515 33 H 5.727320 4.951695 6.827945 6.189540 7.032393 34 H 7.076065 6.504455 8.294648 7.811312 8.625082 35 H 6.233207 4.686455 7.173814 5.873135 7.024616 36 H 7.689879 6.364723 8.749182 7.605107 8.717530 37 H 6.515942 5.551650 7.614029 6.803235 7.744580 38 H 6.946682 5.273859 7.800525 6.349310 7.545182 39 H 8.816282 7.031293 9.703132 8.107487 9.392802 40 H 11.152202 10.244749 12.389576 11.576152 12.589711 41 H 11.226821 9.501250 12.161817 10.581834 11.873460 42 H 9.178207 8.513774 10.292376 9.702658 10.536453 43 H 2.922021 4.322260 4.257989 5.323008 5.301392 44 H 9.616578 8.142226 10.323964 8.960350 10.027062 45 H 1.084986 3.404607 2.130702 3.874427 3.389123 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349486 3.256751 0.000000 34 H 9.985983 2.608696 1.779507 0.000000 35 H 8.266606 3.059483 4.256094 4.744455 0.000000 36 H 9.996935 2.498634 4.714382 4.530202 1.776284 37 H 9.054090 2.475975 4.852737 4.878190 1.774342 38 H 8.712000 4.034416 2.594931 3.459951 3.484896 39 H 10.541853 4.311103 4.529482 4.582909 3.539241 40 H 13.947516 4.494090 6.149526 4.651346 6.448845 41 H 13.018720 5.798430 6.603175 6.119732 5.557041 42 H 11.806626 4.913068 3.585196 2.548467 6.841002 43 H 6.636061 5.145942 4.666833 5.390125 5.922844 44 H 11.002995 6.969290 4.764968 5.189424 7.118213 45 H 4.581694 6.841629 5.921490 7.089554 6.700832 46 H 4.598290 5.573138 4.474242 6.004349 3.824977 47 H 2.675034 8.954895 7.711459 9.130700 8.194648 48 H 2.675932 8.049137 6.686457 8.339355 6.087667 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156927 4.701297 2.419882 0.000000 40 H 4.946965 6.144649 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419386 7.185853 4.509527 5.359275 4.685731 43 H 6.815900 5.592974 6.665702 8.345522 9.351616 44 H 7.263753 8.337790 3.666704 4.672425 7.145983 45 H 8.002522 6.731857 7.467801 9.319664 11.188633 46 H 5.531373 4.935401 4.371979 6.015879 9.490353 47 H 9.736083 8.529784 8.827682 10.759603 13.291317 48 H 7.849324 7.213688 6.441246 8.084031 11.919376 41 42 43 44 45 41 H 0.000000 42 H 6.242440 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816741 4.166479 9.292104 0.000000 45 H 11.664038 9.214923 2.259818 10.086326 0.000000 46 H 8.483739 7.969094 4.792885 7.401071 4.297256 47 H 13.212229 11.100652 4.707231 11.247421 2.453508 48 H 10.526885 10.113234 6.344817 8.934342 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3894109540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1450 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3127 1895. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002883 -0.000001932 2 9 0.000000378 -0.000001845 -0.000000396 3 9 -0.000000342 0.000001219 0.000000226 4 8 -0.000000095 0.000001290 0.000000430 5 7 -0.000000179 -0.000000462 0.000002490 6 7 -0.000000004 -0.000000620 -0.000001113 7 7 0.000000235 0.000000399 0.000003066 8 7 0.000000193 -0.000000915 0.000004706 9 7 -0.000000438 0.000001864 -0.000000502 10 6 -0.000000068 0.000000001 0.000000309 11 6 0.000000116 -0.000000283 -0.000001347 12 6 0.000000198 -0.000001128 0.000001025 13 6 -0.000000169 0.000000385 0.000000127 14 6 -0.000000145 0.000000875 -0.000002345 15 6 0.000000196 -0.000000435 -0.000001396 16 6 0.000000232 -0.000000655 -0.000000011 17 6 -0.000000319 0.000001708 0.000000487 18 6 0.000000259 -0.000000965 -0.000001367 19 6 -0.000000104 -0.000000337 -0.000000207 20 6 -0.000000466 0.000001932 0.000000516 21 6 0.000000067 -0.000001535 0.000003349 22 6 0.000000498 -0.000002152 -0.000001582 23 6 0.000000042 0.000000962 0.000000335 24 6 0.000000112 -0.000000448 -0.000001231 25 6 -0.000000308 -0.000000098 0.000004437 26 6 0.000000344 -0.000001083 -0.000001526 27 6 -0.000000173 0.000000926 -0.000000830 28 6 0.000000007 -0.000000551 -0.000001352 29 6 -0.000000170 0.000001508 -0.000000462 30 6 -0.000000090 0.000000802 -0.000000888 31 6 -0.000000183 0.000001408 -0.000000695 32 1 0.000000268 -0.000001184 -0.000001631 33 1 0.000000162 -0.000001187 0.000001192 34 1 0.000000289 -0.000001990 0.000000862 35 1 -0.000000267 0.000001693 -0.000001981 36 1 -0.000000180 0.000001303 -0.000002289 37 1 -0.000000017 0.000000563 -0.000003378 38 1 -0.000000271 0.000001403 0.000001441 39 1 -0.000000456 0.000002452 0.000000695 40 1 0.000000274 -0.000001156 -0.000000236 41 1 -0.000000570 0.000002986 0.000000740 42 1 0.000000305 -0.000002367 0.000003100 43 1 0.000000668 -0.000003151 -0.000001858 44 1 -0.000000332 0.000001025 0.000005162 45 1 0.000000449 -0.000002194 -0.000001753 46 1 -0.000000255 0.000001489 -0.000000614 47 1 0.000000255 -0.000001129 -0.000001465 48 1 -0.000000479 0.000002564 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005162 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000067 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -2.86D-11 DEPred=-9.18D-12 R= 3.12D+00 Trust test= 3.12D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-6.61227611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84674 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000487 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-3.282355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718921 2.571742 2 9 0 -3.568845 -1.114894 1.743967 3 9 0 -7.012105 -1.112386 -1.424108 4 8 0 -0.871092 0.270647 -1.266925 5 7 0 -2.118278 2.042417 0.710912 6 7 0 1.546828 -1.022793 0.238433 7 7 0 -1.809889 2.736477 -0.406696 8 7 0 -3.471617 3.764253 0.718490 9 7 0 8.643733 0.965782 -1.664690 10 6 0 -1.558203 -0.216452 -0.142135 11 6 0 -0.888696 -1.568558 0.262964 12 6 0 -1.428101 0.804234 1.013361 13 6 0 -3.036803 -0.461671 -0.473980 14 6 0 -0.805886 -2.525796 -0.929207 15 6 0 0.475544 -1.388849 0.874220 16 6 0 -3.968696 -0.894952 0.470475 17 6 0 -3.518001 -0.261936 -1.770238 18 6 0 2.648914 -0.973417 1.062964 19 6 0 -5.305001 -1.120589 0.183566 20 6 0 -4.850686 -0.475109 -2.109727 21 6 0 -3.110393 2.667004 1.365018 22 6 0 2.401550 -1.319408 2.369139 23 6 0 -5.723639 -0.901304 -1.120667 24 6 0 3.943682 -0.566210 0.497768 25 6 0 -2.651705 3.756998 -0.358188 26 6 0 5.123771 -0.594112 1.256838 27 6 0 4.009842 -0.136006 -0.835986 28 6 0 6.332518 -0.201081 0.706614 29 6 0 5.213812 0.258739 -1.397608 30 6 0 6.385058 0.229419 -0.627727 31 6 0 7.630035 0.635234 -1.199693 32 1 0 -1.532168 -2.011892 1.029102 33 1 0 -0.368579 1.026928 1.163448 34 1 0 -1.846988 0.412227 1.940040 35 1 0 -0.149315 -2.116045 -1.698040 36 1 0 -1.796395 -2.689569 -1.361317 37 1 0 -0.407144 -3.491225 -0.606852 38 1 0 -1.060923 1.227246 -1.329382 39 1 0 -2.812347 0.063003 -2.526408 40 1 0 -5.990984 -1.455146 0.952520 41 1 0 -5.211069 -0.316709 -3.119870 42 1 0 -3.525348 2.297332 2.292412 43 1 0 3.084629 -1.357192 3.205631 44 1 0 -2.664940 4.518229 -1.126192 45 1 0 5.105331 -0.931549 2.287853 46 1 0 3.098925 -0.115238 -1.423534 47 1 0 7.238912 -0.227554 1.301993 48 1 0 5.253863 0.591210 -2.429521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617009 4.273531 6.296787 0.000000 5 N 5.082193 3.624909 6.201664 2.933680 0.000000 6 N 2.562474 5.333406 8.719370 3.128167 4.801224 7 N 5.938598 4.748930 6.550719 2.775184 1.351247 8 N 7.163031 4.986696 6.395889 4.786427 2.190047 9 N 9.353605 12.848939 15.794998 9.548473 11.073550 10 C 3.865663 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678640 2.966416 6.387158 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419784 2.918581 14 C 3.914557 4.095173 6.384341 2.817517 5.028015 15 C 1.750722 4.145913 7.837323 3.025204 4.304436 16 C 5.229345 1.352789 3.591526 3.737958 3.479942 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256541 9.976980 4.400742 5.652019 19 C 6.534989 2.334336 2.344971 4.868163 4.520830 20 C 7.403643 4.111375 2.355404 4.135654 4.664761 21 C 5.965187 3.828385 6.106257 4.205249 1.342482 22 C 1.712683 6.006520 10.151280 5.143873 5.872004 23 C 7.496050 3.590946 1.340439 4.994203 5.001880 24 C 3.979873 7.634928 11.136480 5.195818 6.602857 25 C 7.080358 5.384751 6.622702 4.018834 2.089810 26 C 4.705028 8.721816 12.439275 6.561675 7.726357 27 C 4.975407 8.065412 11.080728 4.916767 6.685228 28 C 6.079800 9.997407 13.544350 7.483942 8.743526 29 C 6.293332 9.428225 12.302591 6.086319 7.834979 30 C 6.767834 10.320479 13.487722 7.284366 8.796910 31 C 8.192771 11.710807 14.747773 8.509208 10.032954 32 H 2.768926 2.337453 6.071001 3.304352 4.108794 33 H 3.281892 3.894369 7.443692 2.594454 2.073030 34 H 3.417209 2.309834 6.349833 3.355152 2.059582 35 H 4.381186 4.954079 6.941201 2.530440 5.193522 36 H 4.784091 3.906913 5.449319 3.102898 5.175851 37 H 3.818376 4.601048 7.067693 3.847418 5.940174 38 H 5.212737 4.606600 6.395266 0.977250 2.438298 39 H 6.468842 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223904 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871453 3.456294 6.131572 4.880717 2.132129 43 H 2.447495 6.816442 11.110286 6.188808 6.697104 44 H 8.014251 6.386465 7.119721 4.612987 3.131044 45 H 4.436514 8.693144 12.674527 7.056866 7.969425 46 H 4.904956 7.449264 10.160081 3.991801 6.035772 47 H 6.779534 10.853124 14.536369 8.521720 9.646716 48 H 7.116724 9.908025 12.424454 6.242553 8.143511 6 7 8 9 10 6 N 0.000000 7 N 5.080930 0.000000 8 N 6.952054 2.254708 0.000000 9 N 7.611989 10.676897 12.660676 0.000000 10 C 3.230517 2.975421 4.499761 10.382455 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576135 2.428144 3.608964 10.423047 1.547222 13 C 4.672479 3.426075 4.412424 11.827525 1.535093 14 C 3.026164 5.382616 7.027499 10.100860 2.553141 15 C 1.298411 4.886948 6.492981 8.871847 2.558050 16 C 5.521883 4.314759 4.692205 12.926510 2.578009 17 C 5.501469 3.710440 4.733510 12.224001 2.548254 18 C 1.377274 5.983656 7.747586 6.865745 4.441295 19 C 6.852747 5.238432 5.244914 14.224493 3.868079 20 C 6.836812 4.739308 5.279473 13.578424 3.844316 21 C 6.047603 2.198888 1.323797 12.256948 3.604875 22 C 2.314830 6.472378 7.941181 7.775521 4.816913 23 C 7.397405 5.390792 5.497411 14.498392 4.333290 24 C 2.453697 6.695475 8.590011 5.395712 5.550004 25 C 6.389839 1.323809 1.353345 11.708320 4.126831 26 C 3.743719 7.869931 9.652247 4.833087 6.837290 27 C 2.829701 6.504208 8.579082 4.834629 5.611687 28 C 4.878241 8.727399 10.575684 3.510893 7.936252 29 C 4.214941 7.513553 9.602249 3.512208 6.903783 30 C 5.072153 8.572710 10.557528 2.592130 7.970571 31 C 6.467045 9.703414 11.692599 1.163215 9.288031 32 H 3.329218 4.968465 6.100967 10.939471 2.143846 33 H 2.953945 2.732267 4.161705 9.445839 2.160034 34 H 4.058662 3.303133 3.920165 11.106563 2.194103 35 H 2.796789 5.288860 7.173229 9.317536 2.830947 36 H 4.063802 5.509397 6.984539 11.065709 2.767571 37 H 3.259704 6.386863 7.986832 10.144078 3.502147 38 H 3.784321 1.920957 4.054828 9.713967 1.934195 39 H 5.275008 3.556060 4.966211 11.523860 2.708456 40 H 7.583894 6.074432 5.800354 15.062723 4.730980 41 H 7.579309 5.315193 5.866256 13.989921 4.713851 42 H 6.400705 3.228131 2.152203 12.865388 4.014447 43 H 3.358707 7.332349 8.683285 7.747250 5.836498 44 H 7.092540 2.103195 2.149897 11.865747 4.960891 45 H 4.107480 8.278604 9.903409 5.634070 7.128737 46 H 2.448428 5.767382 7.925323 5.654348 4.831260 47 H 5.844945 9.673980 11.445105 3.492676 8.914867 48 H 4.844078 7.654449 9.803682 3.495210 7.231093 11 12 13 14 15 11 C 0.000000 12 C 2.546409 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073244 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104284 1.395763 3.823890 4.489790 17 C 3.571333 3.640443 1.397044 3.631523 4.920517 18 C 3.675442 4.447984 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843026 5.827835 20 C 4.745805 4.806712 2.442544 4.686080 6.173134 21 C 4.908202 2.534498 3.629867 6.126940 5.435970 22 C 3.914558 4.584127 6.196348 4.756270 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940820 5.567765 7.048574 5.332414 3.584192 25 C 5.644075 3.478098 4.237792 6.573174 6.146402 26 C 6.171473 6.703856 8.343155 6.608406 4.731175 27 C 5.220687 5.820254 7.063449 5.376898 4.121369 28 C 7.362931 7.831472 9.447004 7.683556 5.978548 29 C 6.583093 7.086984 8.333350 6.649045 5.506989 30 C 7.545432 8.004313 9.448423 7.706606 6.308485 31 C 8.919912 9.326092 10.747618 9.012771 7.719117 32 H 1.094335 2.818092 2.631799 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146359 2.575301 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185095 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699909 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408776 2.736468 3.782923 3.749739 39 H 3.760721 3.872406 2.130287 3.644011 4.947967 40 H 5.149922 5.091994 3.427693 5.618934 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100559 2.874675 3.937474 6.406002 5.621951 43 H 4.948866 5.462833 7.198154 5.796432 3.499115 44 H 6.491053 4.461078 5.036176 7.287878 6.982683 45 H 6.358798 6.879172 8.610625 6.916183 4.862346 46 H 4.567005 5.222820 6.218427 4.615486 3.712666 47 H 8.302763 8.732984 10.430686 8.659038 6.875663 48 H 7.045927 7.519804 8.582997 6.977623 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003735 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771527 4.309834 6.820082 4.534092 4.997534 22 C 6.660715 7.300259 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919252 7.804687 1.470268 9.270609 9.173235 25 C 4.905281 4.346974 7.245210 5.578919 5.080762 26 C 9.131365 9.162628 2.511250 10.497065 10.527949 27 C 8.120340 7.586640 2.481812 9.422059 8.958034 28 C 10.327257 10.157323 3.780532 11.685501 11.535637 29 C 9.441356 8.755256 3.761825 10.726047 10.116312 30 C 10.472368 9.980848 4.273642 11.795686 11.354939 31 C 11.817847 11.198622 5.702538 13.126747 12.563018 32 H 2.737935 3.852555 4.308251 3.967823 4.819389 33 H 4.139406 4.492944 3.621704 5.471770 5.749702 34 H 2.893092 4.124676 4.785646 4.170442 5.119588 35 H 4.558641 3.845904 4.093755 5.577856 4.996504 36 H 3.360805 3.004088 5.346316 4.142303 3.846120 37 H 4.537171 4.632408 4.297340 5.498516 5.576796 38 H 4.024718 2.906759 4.932457 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654022 1.083416 3.411467 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702254 4.801566 7.094424 4.392787 5.368592 43 H 7.579191 8.339879 2.219944 8.920468 9.591680 44 H 5.792379 4.898212 7.949065 6.362520 5.538795 45 H 9.254306 9.553970 2.745194 10.622560 10.893545 46 H 7.358431 6.627627 2.668643 8.615073 7.987283 47 H 11.258211 11.187089 4.656342 12.625298 12.564215 48 H 9.781322 8.837879 4.629392 11.011271 10.165688 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073511 8.852811 0.000000 24 C 7.808058 2.539194 9.807585 0.000000 25 C 2.089957 7.664437 5.631868 7.932334 0.000000 26 C 8.857089 3.028820 11.109149 1.403416 9.055302 27 C 7.962351 3.776224 9.767670 1.402980 7.730458 28 C 9.890802 4.412160 12.213934 2.425587 9.875042 29 C 9.095286 4.958604 11.002283 2.426154 8.670904 30 C 10.003821 5.220000 12.171362 2.803584 9.704615 31 C 11.227761 6.625273 13.442016 4.232498 10.778113 32 H 4.949313 4.213001 4.839766 5.688343 6.038048 33 H 3.201253 3.825258 6.132857 4.645085 3.870571 34 H 2.647803 4.607902 5.110941 6.047259 4.137260 35 H 6.405300 4.866568 5.734287 4.896548 6.523021 36 H 6.152428 5.780691 4.321926 6.396354 6.579974 37 H 7.008538 4.632718 5.936060 5.357759 7.591879 38 H 3.678725 5.670381 5.129835 5.621480 3.142205 39 H 4.691786 7.284379 3.373665 7.428693 4.286326 40 H 5.045798 8.512336 2.162480 9.984718 6.327336 41 H 5.781834 9.438570 2.145062 9.846777 5.547281 42 H 1.081159 6.943688 5.168449 8.197989 3.149533 43 H 7.613166 1.080622 9.823964 2.948923 8.471202 44 H 3.135537 8.483199 6.223103 8.494861 1.081424 45 H 9.016614 2.732668 11.352776 2.165018 9.442225 46 H 7.353402 4.039892 8.862690 2.146716 7.014194 47 H 10.746652 5.072575 13.204202 3.408813 10.791531 48 H 9.416381 5.900278 11.155547 3.409577 8.764168 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140959 8.076901 7.520169 8.393511 33 H 5.727338 4.951840 6.827987 6.189686 7.032491 34 H 7.076084 6.504563 8.294685 7.811424 8.625162 35 H 6.233219 4.686393 7.173814 5.873073 7.024585 36 H 7.689888 6.364672 8.749180 7.605054 8.717501 37 H 6.515952 5.551556 7.614019 6.803137 7.744523 38 H 6.946677 5.273951 7.800536 6.349406 7.545238 39 H 8.816276 7.031316 9.703130 8.107511 9.392814 40 H 11.152209 10.244774 12.389586 11.576180 12.589732 41 H 11.226818 9.501263 12.161815 10.581846 11.873466 42 H 9.178241 8.513935 10.292441 9.702836 10.536585 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616594 8.142410 10.324016 8.960561 10.027204 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349592 3.256749 0.000000 34 H 9.986071 2.608691 1.779508 0.000000 35 H 8.266569 3.059483 4.256110 4.744458 0.000000 36 H 9.996901 2.498633 4.714388 4.530194 1.776284 37 H 9.054026 2.475975 4.852747 4.878191 1.774341 38 H 8.712063 4.034418 2.594931 3.459953 3.484901 39 H 10.541868 4.311113 4.529480 4.582907 3.539236 40 H 13.947540 4.494092 6.149522 4.651342 6.448825 41 H 13.018726 5.798441 6.603172 6.119729 5.557029 42 H 11.806775 4.913056 3.585202 2.548466 6.840994 43 H 6.636065 5.145943 4.666817 5.390121 5.922857 44 H 11.003162 6.969285 4.764967 5.189420 7.118214 45 H 4.581693 6.841637 5.921453 7.089531 6.700871 46 H 4.598290 5.573127 4.474439 6.004491 3.824872 47 H 2.675035 8.954897 7.711474 9.130717 8.194662 48 H 2.675932 8.049126 6.686638 8.339495 6.087579 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156937 4.701302 2.419881 0.000000 40 H 4.946940 6.144633 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500049 4.299845 42 H 6.419361 7.185841 4.509530 5.359256 4.685698 43 H 6.815911 5.592996 6.665678 8.345511 9.351623 44 H 7.263746 8.337788 3.666705 4.672405 7.145965 45 H 8.002556 6.731912 7.467762 9.319650 11.188631 46 H 5.531294 4.935260 4.372124 6.015916 9.490386 47 H 9.736093 8.529796 8.827674 10.759595 13.291322 48 H 7.849249 7.213557 6.441379 8.084067 11.919410 41 42 43 44 45 41 H 0.000000 42 H 6.242409 0.000000 43 H 10.483948 7.607976 0.000000 44 H 5.816713 4.166478 9.292083 0.000000 45 H 11.664031 9.214896 2.259807 10.086273 0.000000 46 H 8.483759 7.969300 4.792893 7.401322 4.297257 47 H 13.212223 11.100687 4.707227 11.247436 2.453506 48 H 10.526904 10.113458 6.344824 8.934629 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740154 0.0625196 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881581571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000004 -0.000002 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3437 496. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2432 766. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000524 -0.000002076 -0.000001497 2 9 0.000000310 -0.000001944 -0.000000369 3 9 -0.000000043 0.000001224 0.000000320 4 8 -0.000000510 0.000001147 0.000000724 5 7 0.000000619 -0.000001525 0.000002687 6 7 0.000000141 0.000000509 -0.000001398 7 7 -0.000000877 0.000000231 0.000003465 8 7 -0.000000189 -0.000000681 0.000004068 9 7 -0.000000124 0.000001979 -0.000000595 10 6 0.000000067 0.000000211 -0.000000141 11 6 0.000000070 -0.000000351 -0.000001259 12 6 0.000000090 -0.000001011 0.000001395 13 6 0.000000103 0.000000339 0.000000380 14 6 -0.000000026 0.000000933 -0.000002215 15 6 0.000000212 -0.000001715 -0.000001502 16 6 -0.000000078 -0.000000519 -0.000000214 17 6 -0.000000338 0.000001596 0.000000430 18 6 0.000000215 -0.000001127 -0.000001385 19 6 0.000000374 -0.000000381 0.000000185 20 6 -0.000000209 0.000002054 0.000000475 21 6 0.000000407 -0.000001368 0.000003327 22 6 0.000000415 -0.000002701 -0.000001903 23 6 -0.000000569 0.000000924 0.000000100 24 6 0.000000073 -0.000000361 -0.000001199 25 6 -0.000000060 0.000001054 0.000004300 26 6 0.000000117 -0.000001253 -0.000001349 27 6 -0.000000073 0.000000959 -0.000000711 28 6 0.000000405 -0.000000548 -0.000001244 29 6 -0.000000389 0.000001587 -0.000000869 30 6 -0.000000199 0.000000744 -0.000000767 31 6 -0.000000417 0.000001364 -0.000000633 32 1 0.000000205 -0.000000948 -0.000001728 33 1 0.000000235 -0.000001233 0.000001195 34 1 0.000000461 -0.000002112 0.000000841 35 1 -0.000000216 0.000001685 -0.000002111 36 1 -0.000000174 0.000001298 -0.000002310 37 1 -0.000000001 0.000000607 -0.000003336 38 1 -0.000000294 0.000001061 0.000001681 39 1 -0.000000489 0.000002453 0.000000626 40 1 0.000000124 -0.000001137 -0.000000334 41 1 -0.000000557 0.000002979 0.000000730 42 1 0.000000464 -0.000002581 0.000003018 43 1 0.000000571 -0.000003208 -0.000001829 44 1 -0.000000324 0.000001046 0.000005132 45 1 0.000000450 -0.000002176 -0.000001853 46 1 -0.000000270 0.000001518 -0.000000579 47 1 0.000000212 -0.000001136 -0.000001514 48 1 -0.000000435 0.000002589 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005132 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000661 RMS 0.000000127 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 2.55D-11 DEPred=-3.28D-11 R=-7.76D-01 Trust test=-7.76D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.14694147D-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: 0.38704 0.61296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84674 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.465397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718968 2.571738 2 9 0 -3.568842 -1.114869 1.743982 3 9 0 -7.012119 -1.112371 -1.424076 4 8 0 -0.871095 0.270609 -1.266944 5 7 0 -2.118243 2.042417 0.710879 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809857 2.736458 -0.406740 8 7 0 -3.471554 3.764278 0.718451 9 7 0 8.643703 0.965875 -1.664658 10 6 0 -1.558202 -0.216470 -0.142144 11 6 0 -0.888704 -1.568577 0.262967 12 6 0 -1.428081 0.804229 1.013339 13 6 0 -3.036806 -0.461679 -0.473976 14 6 0 -0.805901 -2.525826 -0.929194 15 6 0 0.475537 -1.388873 0.874221 16 6 0 -3.968699 -0.894938 0.470489 17 6 0 -3.518008 -0.261958 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120568 0.183590 20 6 0 -4.850697 -0.475123 -2.109714 21 6 0 -3.110340 2.667030 1.364989 22 6 0 2.401548 -1.319452 2.369134 23 6 0 -5.723649 -0.901297 -1.120645 24 6 0 3.943670 -0.566211 0.497774 25 6 0 -2.651653 3.756996 -0.358235 26 6 0 5.123769 -0.594167 1.256825 27 6 0 4.009815 -0.135930 -0.835957 28 6 0 6.332511 -0.201112 0.706607 29 6 0 5.213780 0.258838 -1.397573 30 6 0 6.385036 0.229465 -0.627709 31 6 0 7.630008 0.635305 -1.199668 32 1 0 -1.532181 -2.011898 1.029109 33 1 0 -0.368555 1.026911 1.163417 34 1 0 -1.846966 0.412237 1.940026 35 1 0 -0.149326 -2.116088 -1.698031 36 1 0 -1.796411 -2.689596 -1.361305 37 1 0 -0.407166 -3.491255 -0.606829 38 1 0 -1.060916 1.227210 -1.329409 39 1 0 -2.812356 0.062964 -2.526413 40 1 0 -5.990989 -1.455108 0.952551 41 1 0 -5.211083 -0.316734 -3.119858 42 1 0 -3.525291 2.297375 2.292392 43 1 0 3.084629 -1.357245 3.205624 44 1 0 -2.664883 4.518217 -1.126249 45 1 0 5.105341 -0.931667 2.287819 46 1 0 3.098890 -0.115121 -1.423491 47 1 0 7.238913 -0.227627 1.301972 48 1 0 5.253819 0.591368 -2.429467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801190 7 N 5.938624 4.748932 6.550724 2.775182 1.351247 8 N 7.163056 4.986707 6.395915 4.786428 2.190048 9 N 9.353604 12.848914 15.794991 9.548453 11.073464 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678663 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965211 3.828396 6.106278 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872009 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634913 11.136476 5.195811 6.602813 25 C 7.080385 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439274 6.561680 7.726343 27 C 4.975406 8.065386 11.080719 4.916737 6.685132 28 C 6.079799 9.997395 13.544348 7.483941 8.743495 29 C 6.293331 9.428197 12.302581 6.086288 7.834876 30 C 6.767833 10.320457 13.487716 7.284350 8.796838 31 C 8.192769 11.710783 14.747766 8.509188 10.032874 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594454 2.073030 34 H 3.417229 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818353 4.601057 7.067699 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456307 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697114 44 H 8.014278 6.386472 7.119739 4.612986 3.131045 45 H 4.436514 8.693145 12.674527 7.056883 7.969447 46 H 4.904955 7.449230 10.160069 3.991751 6.035643 47 H 6.779534 10.853117 14.536369 8.521725 9.646703 48 H 7.116723 9.907991 12.424442 6.242509 8.143379 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611990 10.676808 12.660557 0.000000 10 C 3.230503 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422985 1.547222 13 C 4.672471 3.426077 4.412437 11.827506 1.535093 14 C 3.026175 5.382613 7.027506 10.100886 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692220 12.926490 2.578010 17 C 5.501463 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238436 5.244934 14.224477 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047568 2.198887 1.323798 12.256844 3.604879 22 C 2.314830 6.472389 7.941183 7.775519 4.816919 23 C 7.397401 5.390797 5.497435 14.498382 4.333290 24 C 2.453697 6.695434 8.589957 5.395712 5.549991 25 C 6.389805 1.323809 1.353345 11.708209 4.126834 26 C 3.743718 7.869922 9.652226 4.833087 6.837287 27 C 2.829703 6.504108 8.578967 4.834629 5.611655 28 C 4.878240 8.727372 10.575640 3.510892 7.936244 29 C 4.214943 7.513443 9.602119 3.512208 6.903749 30 C 5.072153 8.572637 10.557433 2.592131 7.970549 31 C 6.467045 9.703330 11.692490 1.163215 9.288007 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953904 2.732269 4.161703 9.445767 2.160033 34 H 4.058632 3.303134 3.920167 11.106503 2.194103 35 H 2.796799 5.288855 7.173233 9.317561 2.830948 36 H 4.063811 5.509395 6.984553 11.065734 2.767571 37 H 3.259724 6.386860 7.986839 10.144123 3.502147 38 H 3.784304 1.920953 4.054827 9.713923 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074435 5.800374 15.062707 4.730981 41 H 7.579307 5.315198 5.866279 13.989917 4.713850 42 H 6.400669 3.228130 2.152204 12.865284 4.014451 43 H 3.358708 7.332364 8.683292 7.747247 5.836505 44 H 7.092507 2.103195 2.149898 11.865628 4.960894 45 H 4.107476 8.278632 9.903430 5.634070 7.128746 46 H 2.448431 5.767242 7.925174 5.654349 4.831213 47 H 5.844944 9.673972 11.445082 3.492674 8.914865 48 H 4.844081 7.654303 9.803513 3.495211 7.231050 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629879 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703844 8.343153 6.608402 4.731174 27 C 5.220689 5.820181 7.063427 5.376934 4.121370 28 C 7.362929 7.831449 9.446998 7.683559 5.978547 29 C 6.583096 7.086908 8.333327 6.649082 5.506990 30 C 7.545432 8.004260 9.448408 7.706627 6.308485 31 C 8.919913 9.326034 10.747600 9.012795 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982681 45 H 6.358793 6.879188 8.610630 6.916162 4.862343 46 H 4.567010 5.222720 6.218395 4.615541 3.712668 47 H 8.302761 8.732973 10.430684 8.659033 6.875662 48 H 7.045932 7.519708 8.582966 6.977674 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820054 4.534111 4.997553 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578932 5.080778 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120318 7.586625 2.481812 9.422042 8.958023 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441333 8.755240 3.761825 10.726029 10.116301 30 C 10.472351 9.980839 4.273642 11.795672 11.354932 31 C 11.817828 11.198611 5.702537 13.126732 12.563011 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142318 3.846125 37 H 4.537178 4.632409 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801581 7.094393 4.392808 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362533 5.538812 45 H 9.254308 9.553976 2.745193 10.622561 10.893550 46 H 7.358402 6.627604 2.668642 8.615051 7.987267 47 H 11.258207 11.187090 4.656342 12.625294 12.564217 48 H 9.781293 8.837856 4.629392 11.011248 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808006 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631884 7.932285 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055287 27 C 7.962246 3.776222 9.767659 1.402980 7.730346 28 C 9.890761 4.412160 12.213931 2.425587 9.875005 29 C 9.095170 4.958602 11.002270 2.426154 8.670776 30 C 10.003736 5.219999 12.171354 2.803583 9.704526 31 C 11.227664 6.625271 13.442007 4.232498 10.778010 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645040 3.870572 34 H 2.647805 4.607901 5.110944 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621461 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943684 5.168472 8.197936 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483207 6.223119 8.494812 1.081424 45 H 9.016632 2.732670 11.352778 2.165018 9.442252 46 H 7.353266 4.039889 8.862673 2.146716 7.014043 47 H 10.746630 5.072575 13.204201 3.408813 10.791515 48 H 9.416232 5.900276 11.155531 3.409577 8.763999 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727324 4.951748 6.827957 6.189593 7.032427 34 H 7.076070 6.504495 8.294659 7.811353 8.625110 35 H 6.233213 4.686432 7.173815 5.873112 7.024605 36 H 7.689884 6.364704 8.749182 7.605087 8.717520 37 H 6.515948 5.551615 7.614027 6.803198 7.744560 38 H 6.946679 5.273893 7.800528 6.349346 7.545202 39 H 8.816280 7.031302 9.703131 8.107496 9.392806 40 H 11.152204 10.244758 12.389579 11.576163 12.589718 41 H 11.226820 9.501256 12.161817 10.581839 11.873463 42 H 9.178216 8.513833 10.292396 9.702723 10.536499 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616580 8.142294 10.323979 8.960427 10.027112 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349523 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256100 4.744456 0.000000 36 H 9.996923 2.498634 4.714384 4.530199 1.776284 37 H 9.054067 2.475975 4.852740 4.878191 1.774342 38 H 8.712022 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806678 4.913064 3.585198 2.548467 6.840999 43 H 6.636063 5.145942 4.666828 5.390124 5.922849 44 H 11.003053 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921473 7.089542 6.700848 46 H 4.598290 5.573134 4.474315 6.004402 3.824937 47 H 2.675034 8.954896 7.711461 9.130704 8.194655 48 H 2.675932 8.049133 6.686524 8.339407 6.087634 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685720 43 H 6.815904 5.592981 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002537 6.731881 7.467785 9.319659 11.188631 46 H 5.531343 4.935346 4.372034 6.015894 9.490365 47 H 9.736088 8.529790 8.827677 10.759600 13.291318 48 H 7.849296 7.213638 6.441296 8.084045 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664035 9.214908 2.259814 10.086302 0.000000 46 H 8.483747 7.969171 4.792888 7.401166 4.297256 47 H 13.212227 11.100660 4.707229 11.247421 2.453508 48 H 10.526893 10.113317 6.344820 8.934448 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889544513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3133 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1286 576. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002593 -0.000001764 2 9 0.000000359 -0.000001889 -0.000000350 3 9 -0.000000231 0.000001220 0.000000262 4 8 -0.000000232 0.000001217 0.000000510 5 7 0.000000013 -0.000000704 0.000002524 6 7 0.000000097 -0.000000231 -0.000001245 7 7 -0.000000123 0.000000345 0.000003181 8 7 -0.000000034 -0.000000888 0.000004637 9 7 -0.000000350 0.000001880 -0.000000531 10 6 -0.000000040 0.000000085 0.000000188 11 6 0.000000090 -0.000000331 -0.000001362 12 6 0.000000174 -0.000001083 0.000001185 13 6 -0.000000074 0.000000378 0.000000147 14 6 -0.000000099 0.000000898 -0.000002324 15 6 0.000000215 -0.000000881 -0.000001389 16 6 0.000000120 -0.000000597 -0.000000099 17 6 -0.000000312 0.000001669 0.000000489 18 6 0.000000228 -0.000001016 -0.000001395 19 6 0.000000040 -0.000000362 -0.000000075 20 6 -0.000000364 0.000001976 0.000000515 21 6 0.000000177 -0.000001524 0.000003386 22 6 0.000000467 -0.000002344 -0.000001680 23 6 -0.000000174 0.000000948 0.000000251 24 6 0.000000124 -0.000000408 -0.000001199 25 6 -0.000000069 0.000000200 0.000004308 26 6 0.000000218 -0.000001142 -0.000001456 27 6 -0.000000165 0.000000917 -0.000000777 28 6 0.000000121 -0.000000563 -0.000001241 29 6 -0.000000283 0.000001524 -0.000000636 30 6 -0.000000119 0.000000793 -0.000000872 31 6 -0.000000186 0.000001428 -0.000000700 32 1 0.000000247 -0.000001105 -0.000001649 33 1 0.000000187 -0.000001212 0.000001194 34 1 0.000000353 -0.000002029 0.000000836 35 1 -0.000000260 0.000001686 -0.000002010 36 1 -0.000000171 0.000001306 -0.000002288 37 1 -0.000000015 0.000000584 -0.000003358 38 1 -0.000000282 0.000001313 0.000001524 39 1 -0.000000474 0.000002453 0.000000677 40 1 0.000000223 -0.000001153 -0.000000269 41 1 -0.000000570 0.000002986 0.000000729 42 1 0.000000366 -0.000002417 0.000003033 43 1 0.000000628 -0.000003170 -0.000001856 44 1 -0.000000341 0.000001072 0.000005123 45 1 0.000000452 -0.000002174 -0.000001802 46 1 -0.000000254 0.000001494 -0.000000605 47 1 0.000000260 -0.000001126 -0.000001473 48 1 -0.000000460 0.000002568 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005123 RMS 0.000001398 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 0.000000021 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -3.91D-11 DEPred=-5.47D-11 R= 7.16D-01 Trust test= 7.16D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.16492022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71177 0.28823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 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-3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14088 D98 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 -0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 -0.00000 -0.00000 -0.00000 0.01134 D103 0.00403 0.00000 -0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 -0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.282144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718958 2.571738 2 9 0 -3.568843 -1.114876 1.743979 3 9 0 -7.012116 -1.112374 -1.424083 4 8 0 -0.871095 0.270618 -1.266940 5 7 0 -2.118250 2.042417 0.710888 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809863 2.736462 -0.406729 8 7 0 -3.471566 3.764273 0.718461 9 7 0 8.643709 0.965854 -1.664665 10 6 0 -1.558202 -0.216466 -0.142142 11 6 0 -0.888703 -1.568573 0.262966 12 6 0 -1.428085 0.804229 1.013344 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525820 -0.929198 15 6 0 0.475538 -1.388868 0.874220 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261952 -1.770236 18 6 0 2.648908 -0.973433 1.062964 19 6 0 -5.305006 -1.120573 0.183584 20 6 0 -4.850695 -0.475119 -2.109717 21 6 0 -3.110350 2.667024 1.364997 22 6 0 2.401548 -1.319444 2.369135 23 6 0 -5.723647 -0.901298 -1.120650 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651662 3.756997 -0.358223 26 6 0 5.123768 -0.594149 1.256830 27 6 0 4.009821 -0.135952 -0.835965 28 6 0 6.332511 -0.201099 0.706610 29 6 0 5.213787 0.258811 -1.397583 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630013 0.635290 -1.199673 32 1 0 -1.532178 -2.011897 1.029107 33 1 0 -0.368559 1.026913 1.163424 34 1 0 -1.846970 0.412233 1.940030 35 1 0 -0.149324 -2.116078 -1.698034 36 1 0 -1.796408 -2.689590 -1.361308 37 1 0 -0.407161 -3.491248 -0.606836 38 1 0 -1.060917 1.227218 -1.329402 39 1 0 -2.812354 0.062974 -2.526412 40 1 0 -5.990988 -1.455117 0.952543 41 1 0 -5.211080 -0.316727 -3.119861 42 1 0 -3.525302 2.297365 2.292398 43 1 0 3.084628 -1.357236 3.205625 44 1 0 -2.664893 4.518221 -1.126234 45 1 0 5.105336 -0.931630 2.287830 46 1 0 3.098899 -0.115157 -1.423503 47 1 0 7.238911 -0.227600 1.301980 48 1 0 5.253830 0.591324 -2.429482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128161 4.801196 7 N 5.938617 4.748932 6.550724 2.775182 1.351247 8 N 7.163049 4.986706 6.395911 4.786428 2.190048 9 N 9.353604 12.848920 15.794992 9.548457 11.073482 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143882 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602821 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561678 7.726341 27 C 4.975406 8.065393 11.080721 4.916745 6.685155 28 C 6.079799 9.997397 13.544348 7.483940 8.743497 29 C 6.293331 9.428204 12.302583 6.086296 7.834900 30 C 6.767833 10.320462 13.487717 7.284353 8.796853 31 C 8.192770 11.710788 14.747767 8.509192 10.032890 32 H 2.768925 2.337455 6.070996 3.304351 4.108796 33 H 3.281912 3.894371 7.443695 2.594454 2.073030 34 H 3.417223 2.309836 6.349836 3.355151 2.059583 35 H 4.381177 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102892 5.175855 37 H 3.818358 4.601055 7.067698 3.847416 5.940174 38 H 5.212752 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456305 6.131592 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188820 6.697111 44 H 8.014271 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693144 12.674526 7.056877 7.969435 46 H 4.904955 7.449239 10.160072 3.991765 6.035676 47 H 6.779534 10.853118 14.536368 8.521723 9.646700 48 H 7.116723 9.908000 12.424445 6.242521 8.143412 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676826 12.660582 0.000000 10 C 3.230506 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422998 1.547222 13 C 4.672472 3.426077 4.412435 11.827510 1.535093 14 C 3.026173 5.382613 7.027505 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926494 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224481 3.868080 20 C 6.836809 4.739312 5.279492 13.578417 3.844316 21 C 6.047574 2.198887 1.323798 12.256865 3.604878 22 C 2.314830 6.472386 7.941182 7.775520 4.816917 23 C 7.397402 5.390797 5.497431 14.498384 4.333290 24 C 2.453697 6.695441 8.589967 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708232 4.126834 26 C 3.743718 7.869919 9.652224 4.833087 6.837287 27 C 2.829702 6.504132 8.578995 4.834629 5.611663 28 C 4.878240 8.727373 10.575644 3.510892 7.936245 29 C 4.214942 7.513468 9.602149 3.512208 6.903757 30 C 5.072153 8.572651 10.557452 2.592131 7.970554 31 C 6.467045 9.703347 11.692512 1.163215 9.288012 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953911 2.732269 4.161704 9.445782 2.160033 34 H 4.058638 3.303134 3.920167 11.106515 2.194103 35 H 2.796798 5.288856 7.173232 9.317556 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767572 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713933 1.934193 39 H 5.275005 3.556063 4.966223 11.523853 2.708455 40 H 7.583890 6.074436 5.800372 15.062711 4.730981 41 H 7.579307 5.315197 5.866275 13.989918 4.713850 42 H 6.400675 3.228130 2.152204 12.865306 4.014450 43 H 3.358708 7.332361 8.683290 7.747248 5.836503 44 H 7.092512 2.103195 2.149898 11.865652 4.960894 45 H 4.107478 8.278619 9.903417 5.634070 7.128742 46 H 2.448429 5.767278 7.925212 5.654349 4.831226 47 H 5.844944 9.673968 11.445080 3.492674 8.914864 48 H 4.844080 7.654339 9.803555 3.495211 7.231061 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073099 5.090640 2.798316 5.182661 6.530477 24 C 4.940821 5.567736 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171472 6.703843 8.343152 6.608404 4.731174 27 C 5.220688 5.820198 7.063432 5.376924 4.121370 28 C 7.362930 7.831451 9.446999 7.683559 5.978547 29 C 6.583095 7.086926 8.333332 6.649072 5.506990 30 C 7.545432 8.004271 9.448411 7.706622 6.308485 31 C 8.919913 9.326046 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879179 8.610627 6.916170 4.862344 46 H 4.567008 5.222746 6.218403 4.615525 3.712667 47 H 8.302762 8.732971 10.430683 8.659037 6.875662 48 H 7.045930 7.519732 8.582974 6.977660 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820059 4.534108 4.997550 22 C 6.660714 7.300260 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905291 4.346986 7.245190 5.578931 5.080776 26 C 9.131361 9.162627 2.511249 10.497061 10.527949 27 C 8.120324 7.586628 2.481812 9.422046 8.958026 28 C 10.327250 10.157321 3.780532 11.685495 11.535636 29 C 9.441338 8.755243 3.761825 10.726033 10.116303 30 C 10.472355 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702538 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558649 3.845909 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346318 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094398 4.392805 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949046 6.362532 5.538810 45 H 9.254307 9.553973 2.745193 10.622560 10.893548 46 H 7.358410 6.627610 2.668642 8.615057 7.987271 47 H 11.258207 11.187089 4.656342 12.625294 12.564215 48 H 9.781300 8.837862 4.629392 11.011254 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808016 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631883 7.932294 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055284 27 C 7.962271 3.776223 9.767661 1.402980 7.730372 28 C 9.890765 4.412160 12.213931 2.425587 9.875007 29 C 9.095197 4.958603 11.002273 2.426154 8.670806 30 C 10.003753 5.219999 12.171355 2.803583 9.704544 31 C 11.227684 6.625272 13.442009 4.232498 10.778031 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645048 3.870572 34 H 2.647805 4.607900 5.110944 6.047230 4.137262 35 H 6.405303 4.866563 5.734295 4.896557 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357775 7.591881 38 H 3.678723 5.670390 5.129835 5.621465 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943684 5.168468 8.197946 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483205 6.223118 8.494820 1.081424 45 H 9.016620 2.732669 11.352777 2.165018 9.442237 46 H 7.353301 4.039890 8.862678 2.146716 7.014082 47 H 10.746628 5.072575 13.204200 3.408813 10.791511 48 H 9.416269 5.900277 11.155535 3.409578 8.764041 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727322 4.951770 6.827960 6.189615 7.032440 34 H 7.076069 6.504511 8.294662 7.811370 8.625121 35 H 6.233216 4.686421 7.173816 5.873102 7.024601 36 H 7.689886 6.364695 8.749183 7.605078 8.717515 37 H 6.515951 5.551599 7.614027 6.803182 7.744551 38 H 6.946675 5.273908 7.800527 6.349360 7.545209 39 H 8.816278 7.031306 9.703130 8.107500 9.392808 40 H 11.152204 10.244762 12.389580 11.576167 12.589721 41 H 11.226819 9.501257 12.161816 10.581840 11.873463 42 H 9.178216 8.513857 10.292401 9.702749 10.536516 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616577 8.142322 10.323981 8.960458 10.027130 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349537 3.256750 0.000000 34 H 9.986026 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530199 1.776284 37 H 9.054057 2.475975 4.852741 4.878191 1.774342 38 H 8.712031 4.034416 2.594930 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539238 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018723 5.798435 6.603174 6.119731 5.557035 42 H 11.806698 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922850 44 H 11.003074 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841635 5.921462 7.089535 6.700857 46 H 4.598290 5.573132 4.474347 6.004425 3.824918 47 H 2.675034 8.954897 7.711459 9.130702 8.194659 48 H 2.675932 8.049131 6.686552 8.339429 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145977 45 H 8.002544 6.731892 7.467776 9.319656 11.188631 46 H 5.531329 4.935322 4.372058 6.015900 9.490371 47 H 9.736091 8.529794 8.827673 10.759597 13.291318 48 H 7.849283 7.213616 6.441317 8.084051 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664033 9.214898 2.259812 10.086286 0.000000 46 H 8.483750 7.969204 4.792890 7.401206 4.297257 47 H 13.212225 11.100660 4.707229 11.247416 2.453507 48 H 10.526895 10.113352 6.344821 8.934492 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887859332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002605 -0.000001825 2 9 0.000000354 -0.000001877 -0.000000379 3 9 -0.000000228 0.000001223 0.000000269 4 8 -0.000000240 0.000001236 0.000000513 5 7 0.000000067 -0.000000791 0.000002534 6 7 0.000000079 -0.000000223 -0.000001248 7 7 -0.000000143 0.000000337 0.000003153 8 7 0.000000035 -0.000000832 0.000004548 9 7 -0.000000305 0.000001915 -0.000000549 10 6 -0.000000003 0.000000076 0.000000163 11 6 0.000000090 -0.000000304 -0.000001326 12 6 0.000000175 -0.000001083 0.000001163 13 6 -0.000000078 0.000000376 0.000000156 14 6 -0.000000097 0.000000891 -0.000002324 15 6 0.000000186 -0.000000890 -0.000001353 16 6 0.000000097 -0.000000615 -0.000000058 17 6 -0.000000310 0.000001667 0.000000483 18 6 0.000000191 -0.000001024 -0.000001382 19 6 0.000000083 -0.000000351 -0.000000042 20 6 -0.000000388 0.000001967 0.000000510 21 6 0.000000167 -0.000001477 0.000003361 22 6 0.000000490 -0.000002348 -0.000001657 23 6 -0.000000188 0.000000957 0.000000211 24 6 0.000000123 -0.000000411 -0.000001215 25 6 -0.000000164 0.000000235 0.000004394 26 6 0.000000303 -0.000001148 -0.000001454 27 6 -0.000000129 0.000000956 -0.000000836 28 6 0.000000149 -0.000000529 -0.000001388 29 6 -0.000000162 0.000001542 -0.000000548 30 6 -0.000000060 0.000000819 -0.000000900 31 6 -0.000000443 0.000001329 -0.000000581 32 1 0.000000254 -0.000001107 -0.000001654 33 1 0.000000187 -0.000001205 0.000001197 34 1 0.000000344 -0.000002028 0.000000843 35 1 -0.000000258 0.000001689 -0.000002013 36 1 -0.000000174 0.000001305 -0.000002293 37 1 -0.000000016 0.000000579 -0.000003357 38 1 -0.000000275 0.000001295 0.000001521 39 1 -0.000000463 0.000002447 0.000000675 40 1 0.000000213 -0.000001148 -0.000000273 41 1 -0.000000568 0.000002982 0.000000732 42 1 0.000000358 -0.000002428 0.000003064 43 1 0.000000637 -0.000003173 -0.000001852 44 1 -0.000000332 0.000001035 0.000005147 45 1 0.000000445 -0.000002207 -0.000001792 46 1 -0.000000270 0.000001511 -0.000000595 47 1 0.000000228 -0.000001149 -0.000001483 48 1 -0.000000483 0.000002584 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000023 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.82D-12 DEPred=-5.28D-12 R= 3.44D-01 Trust test= 3.44D-01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.02453378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 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D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.002673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718992 2.571737 2 9 0 -3.568842 -1.114853 1.743991 3 9 0 -7.012126 -1.112364 -1.424058 4 8 0 -0.871096 0.270587 -1.266955 5 7 0 -2.118224 2.042417 0.710860 6 7 0 1.546811 -1.022803 0.238440 7 7 0 -1.809839 2.736447 -0.406767 8 7 0 -3.471519 3.764291 0.718427 9 7 0 8.643685 0.965927 -1.664641 10 6 0 -1.558201 -0.216480 -0.142148 11 6 0 -0.888709 -1.568587 0.262971 12 6 0 -1.428069 0.804226 1.013326 13 6 0 -3.036807 -0.461685 -0.473974 14 6 0 -0.805909 -2.525844 -0.929185 15 6 0 0.475533 -1.388886 0.874223 16 6 0 -3.968700 -0.894930 0.470498 17 6 0 -3.518012 -0.261972 -1.770234 18 6 0 2.648902 -0.973447 1.062966 19 6 0 -5.305010 -1.120555 0.183603 20 6 0 -4.850703 -0.475133 -2.109708 21 6 0 -3.110311 2.667045 1.364971 22 6 0 2.401547 -1.319475 2.369133 23 6 0 -5.723655 -0.901293 -1.120632 24 6 0 3.943663 -0.566211 0.497777 25 6 0 -2.651624 3.756994 -0.358264 26 6 0 5.123769 -0.594206 1.256815 27 6 0 4.009798 -0.135879 -0.835938 28 6 0 6.332509 -0.201138 0.706601 29 6 0 5.213760 0.258903 -1.397551 30 6 0 6.385023 0.229492 -0.627698 31 6 0 7.629992 0.635346 -1.199654 32 1 0 -1.532187 -2.011900 1.029115 33 1 0 -0.368541 1.026902 1.163399 34 1 0 -1.846954 0.412243 1.940017 35 1 0 -0.149331 -2.116113 -1.698024 36 1 0 -1.796419 -2.689613 -1.361295 37 1 0 -0.407179 -3.491273 -0.606814 38 1 0 -1.060911 1.227188 -1.329426 39 1 0 -2.812360 0.062940 -2.526416 40 1 0 -5.990993 -1.455085 0.952568 41 1 0 -5.211090 -0.316751 -3.119852 42 1 0 -3.525259 2.297400 2.292379 43 1 0 3.084629 -1.357271 3.205621 44 1 0 -2.664852 4.518209 -1.126284 45 1 0 5.105349 -0.931750 2.287795 46 1 0 3.098867 -0.115041 -1.423462 47 1 0 7.238917 -0.227683 1.301955 48 1 0 5.253791 0.591473 -2.429432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617036 4.273532 6.296783 0.000000 5 N 5.082231 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333391 8.719365 3.128154 4.801171 7 N 5.938639 4.748932 6.550726 2.775180 1.351247 8 N 7.163070 4.986712 6.395928 4.786429 2.190048 9 N 9.353603 12.848900 15.794986 9.548440 11.073415 10 C 3.865683 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678676 2.966419 6.387163 2.407213 1.449454 13 C 5.018526 2.372564 4.138744 2.419782 2.918587 14 C 3.914538 4.095188 6.384352 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025211 4.304428 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259281 3.616596 3.612733 2.746465 3.664074 18 C 2.538467 6.256527 9.976975 4.400743 5.651983 19 C 6.534990 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664772 21 C 5.965224 3.828401 6.106290 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143892 5.872012 23 C 7.496052 3.590946 1.340439 4.994200 5.001892 24 C 3.979873 7.634906 11.136473 5.195807 6.602789 25 C 7.080399 5.384762 6.622729 4.018835 2.089812 26 C 4.705028 8.721806 12.439273 6.561684 7.726340 27 C 4.975405 8.065370 11.080713 4.916718 6.685074 28 C 6.079799 9.997390 13.544347 7.483941 8.743481 29 C 6.293330 9.428180 12.302575 6.086268 7.834814 30 C 6.767832 10.320445 13.487711 7.284339 8.796798 31 C 8.192768 11.710769 14.747761 8.509176 10.032828 32 H 2.768924 2.337457 6.070993 3.304350 4.108797 33 H 3.281934 3.894371 7.443696 2.594455 2.073030 34 H 3.417240 2.309836 6.349837 3.355151 2.059583 35 H 4.381168 4.954093 6.941219 2.530435 5.193518 36 H 4.784075 3.906937 5.449335 3.102887 5.175857 37 H 3.818340 4.601062 7.067703 3.847414 5.940174 38 H 5.212768 4.606600 6.395265 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323330 3.857475 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459473 42 H 5.871484 3.456313 6.131610 4.880719 2.132127 43 H 2.447494 6.816436 11.110282 6.188831 6.697119 44 H 8.014293 6.386475 7.119748 4.612986 3.131046 45 H 4.436513 8.693149 12.674528 7.056894 7.969467 46 H 4.904954 7.449209 10.160060 3.991718 6.035561 47 H 6.779533 10.853116 14.536369 8.521730 9.646701 48 H 7.116722 9.907970 12.424434 6.242481 8.143297 6 7 8 9 10 6 N 0.000000 7 N 5.080881 0.000000 8 N 6.951999 2.254707 0.000000 9 N 7.611990 10.676757 12.660490 0.000000 10 C 3.230496 2.975420 4.499768 10.382415 0.000000 11 C 2.496044 4.453128 5.942890 10.050173 1.562221 12 C 3.576087 2.428145 3.608966 10.422950 1.547223 13 C 4.672466 3.426078 4.412444 11.827495 1.535093 14 C 3.026181 5.382611 7.027510 10.100900 2.553142 15 C 1.298411 4.886944 6.492974 8.871847 2.558050 16 C 5.521871 4.314762 4.692228 12.926479 2.578010 17 C 5.501460 3.710446 4.733538 12.223982 2.548252 18 C 1.377274 5.983627 7.747543 6.865744 4.441285 19 C 6.852737 5.238437 5.244945 14.224468 3.868080 20 C 6.836806 4.739314 5.279508 13.578411 3.844315 21 C 6.047548 2.198886 1.323798 12.256785 3.604882 22 C 2.314830 6.472395 7.941184 7.775517 4.816921 23 C 7.397399 5.390798 5.497447 14.498376 4.333291 24 C 2.453698 6.695411 8.589927 5.395711 5.549983 25 C 6.389787 1.323809 1.353345 11.708146 4.126836 26 C 3.743717 7.869922 9.652219 4.833086 6.837287 27 C 2.829704 6.504046 8.578897 4.834629 5.611635 28 C 4.878239 8.727361 10.575619 3.510891 7.936240 29 C 4.214944 7.513376 9.602040 3.512208 6.903729 30 C 5.072153 8.572595 10.557380 2.592130 7.970536 31 C 6.467045 9.703283 11.692428 1.163215 9.287993 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953881 2.732271 4.161703 9.445726 2.160033 34 H 4.058616 3.303134 3.920168 11.106468 2.194102 35 H 2.796805 5.288853 7.173236 9.317576 2.830948 36 H 4.063815 5.509394 6.984560 11.065747 2.767572 37 H 3.259735 6.386859 7.986842 10.144149 3.502147 38 H 3.784294 1.920951 4.054827 9.713898 1.934193 39 H 5.275001 3.556065 4.966236 11.523845 2.708454 40 H 7.583886 6.074436 5.800384 15.062698 4.730982 41 H 7.579305 5.315200 5.866293 13.989914 4.713849 42 H 6.400649 3.228129 2.152204 12.865225 4.014454 43 H 3.358708 7.332373 8.683295 7.747245 5.836509 44 H 7.092489 2.103195 2.149898 11.865561 4.960895 45 H 4.107474 8.278656 9.903452 5.634070 7.128754 46 H 2.448434 5.767152 7.925078 5.654349 4.831183 47 H 5.844942 9.673974 11.445077 3.492673 8.914866 48 H 4.844083 7.654212 9.803409 3.495211 7.231023 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907368 3.874773 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447952 5.911968 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843041 5.827833 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629886 6.126950 5.435962 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182667 6.530476 24 C 4.940821 5.567710 7.048559 5.332431 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171470 6.703841 8.343153 6.608397 4.731172 27 C 5.220691 5.820135 7.063413 5.376956 4.121371 28 C 7.362928 7.831438 9.446996 7.683559 5.978546 29 C 6.583097 7.086861 8.333312 6.649105 5.506991 30 C 7.545432 8.004230 9.448398 7.706638 6.308485 31 C 8.919913 9.326000 10.747590 9.012808 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185089 3.545835 1.090911 2.745135 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091998 3.427693 5.618951 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937493 6.406015 5.621940 43 H 4.948865 5.462845 7.198158 5.796420 3.499114 44 H 6.491056 4.461080 5.036189 7.287881 6.982680 45 H 6.358790 6.879203 8.610635 6.916146 4.862340 46 H 4.567013 5.222656 6.218374 4.615578 3.712669 47 H 8.302759 8.732972 10.430685 8.659028 6.875661 48 H 7.045935 7.519648 8.582947 6.977706 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771549 4.309857 6.820038 4.534120 4.997563 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387217 1.386336 24 C 7.919235 7.804679 1.470268 9.270596 9.173229 25 C 4.905297 4.346996 7.245174 5.578939 5.080787 26 C 9.131360 9.162630 2.511249 10.497060 10.527951 27 C 8.120305 7.586615 2.481812 9.422032 8.958016 28 C 10.327246 10.157321 3.780532 11.685491 11.535636 29 C 9.441319 8.755229 3.761825 10.726018 10.116293 30 C 10.472341 9.980832 4.273641 11.795664 11.354927 31 C 11.817817 11.198604 5.702537 13.126723 12.563005 32 H 2.737932 3.852545 4.308252 3.967818 4.819378 33 H 4.139408 4.492946 3.621663 5.471772 5.749705 34 H 2.893094 4.124677 4.785612 4.170445 5.119591 35 H 4.558656 3.845915 4.093758 5.577874 4.996518 36 H 3.360826 3.004089 5.346321 4.142326 3.846127 37 H 4.537183 4.632409 4.297353 5.498528 5.576799 38 H 4.024717 2.906759 4.932448 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702279 4.801589 7.094375 4.392820 5.368623 43 H 7.579189 8.339885 2.219944 8.920464 9.591683 44 H 5.792393 4.898233 7.949030 6.362539 5.538820 45 H 9.254312 9.553981 2.745192 10.622563 10.893553 46 H 7.358384 6.627588 2.668642 8.615037 7.987256 47 H 11.258207 11.187092 4.656342 12.625293 12.564218 48 H 9.781275 8.837841 4.629392 11.011234 10.165661 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073542 8.852810 0.000000 24 C 7.807978 2.539193 9.807576 0.000000 25 C 2.089958 7.664448 5.631893 7.932258 0.000000 26 C 8.857061 3.028821 11.109148 1.403415 9.055284 27 C 7.962181 3.776221 9.767651 1.402980 7.730276 28 C 9.890742 4.412160 12.213930 2.425587 9.874988 29 C 9.095099 4.958601 11.002262 2.426154 8.670699 30 C 10.003687 5.219997 12.171349 2.803583 9.704476 31 C 11.227609 6.625270 13.442001 4.232497 10.777952 32 H 4.949323 4.213000 4.839758 5.688346 6.038055 33 H 3.201250 3.825267 6.132860 4.645015 3.870572 34 H 2.647806 4.607901 5.110945 6.047204 4.137263 35 H 6.405305 4.866557 5.734304 4.896564 6.523022 36 H 6.152448 5.780683 4.321942 6.396368 6.579984 37 H 7.008547 4.632700 5.936069 5.357792 7.591883 38 H 3.678723 5.670401 5.129834 5.621451 3.142203 39 H 4.691805 7.284387 3.373665 7.428689 4.286346 40 H 5.045826 8.512331 2.162479 9.984704 6.327356 41 H 5.781864 9.438573 2.145062 9.846775 5.547308 42 H 1.081159 6.943681 5.168484 8.197906 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471221 44 H 3.135538 8.483212 6.223127 8.494784 1.081424 45 H 9.016651 2.732671 11.352780 2.165017 9.442276 46 H 7.353179 4.039887 8.862662 2.146716 7.013946 47 H 10.746625 5.072576 13.204202 3.408813 10.791514 48 H 9.416140 5.900275 11.155520 3.409577 8.763895 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809072 6.140967 8.076901 7.520177 8.393515 33 H 5.727320 4.951692 6.827944 6.189537 7.032391 34 H 7.076065 6.504453 8.294647 7.811310 8.625080 35 H 6.233207 4.686456 7.173814 5.873136 7.024617 36 H 7.689879 6.364724 8.749182 7.605108 8.717530 37 H 6.515942 5.551653 7.614030 6.803237 7.744581 38 H 6.946682 5.273857 7.800525 6.349308 7.545181 39 H 8.816282 7.031293 9.703132 8.107486 9.392801 40 H 11.152202 10.244748 12.389576 11.576152 12.589710 41 H 11.226822 9.501250 12.161817 10.581833 11.873460 42 H 9.178206 8.513771 10.292375 9.702654 10.536450 43 H 2.922021 4.322260 4.257989 5.323007 5.301392 44 H 9.616578 8.142222 10.323963 8.960346 10.027059 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349483 3.256751 0.000000 34 H 9.985981 2.608696 1.779507 0.000000 35 H 8.266606 3.059483 4.256094 4.744455 0.000000 36 H 9.996935 2.498634 4.714382 4.530202 1.776284 37 H 9.054091 2.475975 4.852736 4.878190 1.774342 38 H 8.711999 4.034416 2.594931 3.459951 3.484896 39 H 10.541853 4.311103 4.529482 4.582909 3.539241 40 H 13.947516 4.494090 6.149526 4.651347 6.448845 41 H 13.018719 5.798430 6.603175 6.119732 5.557041 42 H 11.806623 4.913069 3.585196 2.548467 6.841002 43 H 6.636060 5.145942 4.666834 5.390125 5.922844 44 H 11.002991 6.969290 4.764968 5.189424 7.118213 45 H 4.581693 6.841629 5.921491 7.089555 6.700831 46 H 4.598290 5.573138 4.474237 6.004346 3.824979 47 H 2.675034 8.954895 7.711459 9.130700 8.194648 48 H 2.675931 8.049137 6.686453 8.339352 6.087669 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985387 4.818029 0.000000 39 H 3.156927 4.701297 2.419882 0.000000 40 H 4.946966 6.144649 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419387 7.185853 4.509527 5.359275 4.685732 43 H 6.815900 5.592974 6.665702 8.345522 9.351617 44 H 7.263753 8.337790 3.666704 4.672425 7.145984 45 H 8.002521 6.731856 7.467802 9.319665 11.188633 46 H 5.531375 4.935404 4.371976 6.015878 9.490352 47 H 9.736082 8.529783 8.827682 10.759603 13.291317 48 H 7.849326 7.213691 6.441243 8.084030 11.919375 41 42 43 44 45 41 H 0.000000 42 H 6.242440 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816741 4.166479 9.292104 0.000000 45 H 11.664038 9.214924 2.259819 10.086328 0.000000 46 H 8.483738 7.969090 4.792885 7.401066 4.297256 47 H 13.212229 11.100652 4.707231 11.247421 2.453508 48 H 10.526885 10.113230 6.344816 8.934336 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3894524736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3496 3066. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002893 -0.000001928 2 9 0.000000382 -0.000001843 -0.000000396 3 9 -0.000000343 0.000001219 0.000000226 4 8 -0.000000089 0.000001296 0.000000429 5 7 -0.000000188 -0.000000446 0.000002484 6 7 0.000000011 -0.000000631 -0.000001104 7 7 0.000000249 0.000000400 0.000003061 8 7 0.000000196 -0.000000921 0.000004713 9 7 -0.000000451 0.000001859 -0.000000496 10 6 -0.000000070 0.000000000 0.000000306 11 6 0.000000117 -0.000000283 -0.000001351 12 6 0.000000197 -0.000001131 0.000001020 13 6 -0.000000170 0.000000384 0.000000133 14 6 -0.000000148 0.000000872 -0.000002346 15 6 0.000000204 -0.000000418 -0.000001395 16 6 0.000000238 -0.000000657 -0.000000011 17 6 -0.000000322 0.000001710 0.000000484 18 6 0.000000270 -0.000000958 -0.000001370 19 6 -0.000000111 -0.000000336 -0.000000214 20 6 -0.000000466 0.000001931 0.000000516 21 6 0.000000060 -0.000001532 0.000003350 22 6 0.000000501 -0.000002141 -0.000001598 23 6 0.000000045 0.000000961 0.000000339 24 6 0.000000102 -0.000000453 -0.000001225 25 6 -0.000000308 -0.000000114 0.000004442 26 6 0.000000305 -0.000001092 -0.000001518 27 6 -0.000000208 0.000000912 -0.000000807 28 6 -0.000000016 -0.000000588 -0.000001245 29 6 -0.000000274 0.000001504 -0.000000511 30 6 -0.000000095 0.000000800 -0.000000885 31 6 -0.000000021 0.000001460 -0.000000769 32 1 0.000000266 -0.000001187 -0.000001629 33 1 0.000000162 -0.000001188 0.000001191 34 1 0.000000286 -0.000001989 0.000000864 35 1 -0.000000268 0.000001693 -0.000001978 36 1 -0.000000182 0.000001302 -0.000002290 37 1 -0.000000017 0.000000561 -0.000003379 38 1 -0.000000271 0.000001406 0.000001437 39 1 -0.000000456 0.000002452 0.000000696 40 1 0.000000275 -0.000001157 -0.000000235 41 1 -0.000000569 0.000002986 0.000000741 42 1 0.000000303 -0.000002366 0.000003103 43 1 0.000000666 -0.000003151 -0.000001862 44 1 -0.000000332 0.000001023 0.000005163 45 1 0.000000451 -0.000002190 -0.000001762 46 1 -0.000000246 0.000001488 -0.000000611 47 1 0.000000276 -0.000001127 -0.000001457 48 1 -0.000000473 0.000002570 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005163 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000069 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 8.64D-12 DEPred=-1.00D-11 R=-8.62D-01 Trust test=-8.62D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.16508281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36184 0.63816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 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0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.122967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571739 2 9 0 -3.568843 -1.114868 1.743982 3 9 0 -7.012118 -1.112372 -1.424077 4 8 0 -0.871095 0.270609 -1.266944 5 7 0 -2.118244 2.042417 0.710879 6 7 0 1.546817 -1.022800 0.238438 7 7 0 -1.809858 2.736458 -0.406741 8 7 0 -3.471555 3.764277 0.718450 9 7 0 8.643703 0.965873 -1.664659 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568576 0.262968 12 6 0 -1.428081 0.804229 1.013339 13 6 0 -3.036805 -0.461680 -0.473976 14 6 0 -0.805901 -2.525826 -0.929193 15 6 0 0.475537 -1.388872 0.874222 16 6 0 -3.968699 -0.894938 0.470489 17 6 0 -3.518008 -0.261958 -1.770235 18 6 0 2.648906 -0.973436 1.062965 19 6 0 -5.305007 -1.120568 0.183590 20 6 0 -4.850697 -0.475124 -2.109715 21 6 0 -3.110341 2.667030 1.364989 22 6 0 2.401548 -1.319450 2.369135 23 6 0 -5.723649 -0.901297 -1.120645 24 6 0 3.943670 -0.566211 0.497774 25 6 0 -2.651654 3.756996 -0.358236 26 6 0 5.123770 -0.594171 1.256824 27 6 0 4.009814 -0.135926 -0.835955 28 6 0 6.332513 -0.201117 0.706606 29 6 0 5.213779 0.258842 -1.397572 30 6 0 6.385036 0.229464 -0.627709 31 6 0 7.630008 0.635304 -1.199668 32 1 0 -1.532180 -2.011897 1.029110 33 1 0 -0.368555 1.026912 1.163417 34 1 0 -1.846967 0.412237 1.940026 35 1 0 -0.149325 -2.116088 -1.698030 36 1 0 -1.796410 -2.689597 -1.361303 37 1 0 -0.407166 -3.491255 -0.606828 38 1 0 -1.060916 1.227209 -1.329410 39 1 0 -2.812355 0.062963 -2.526413 40 1 0 -5.990989 -1.455108 0.952550 41 1 0 -5.211082 -0.316735 -3.119859 42 1 0 -3.525292 2.297375 2.292391 43 1 0 3.084629 -1.357242 3.205625 44 1 0 -2.664885 4.518216 -1.126250 45 1 0 5.105342 -0.931675 2.287817 46 1 0 3.098889 -0.115114 -1.423488 47 1 0 7.238915 -0.227636 1.301969 48 1 0 5.253818 0.591376 -2.429465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801190 7 N 5.938623 4.748931 6.550723 2.775182 1.351247 8 N 7.163055 4.986706 6.395914 4.786428 2.190048 9 N 9.353604 12.848914 15.794990 9.548452 11.073465 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256532 9.976977 4.400742 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828395 6.106277 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001887 24 C 3.979873 7.634914 11.136476 5.195811 6.602814 25 C 7.080384 5.384757 6.622719 4.018835 2.089812 26 C 4.705028 8.721810 12.439274 6.561681 7.726346 27 C 4.975406 8.065386 11.080719 4.916736 6.685131 28 C 6.079799 9.997396 13.544348 7.483942 8.743498 29 C 6.293331 9.428197 12.302581 6.086287 7.834875 30 C 6.767833 10.320458 13.487715 7.284349 8.796840 31 C 8.192769 11.710783 14.747766 8.509188 10.032875 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281918 3.894370 7.443695 2.594455 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059582 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818354 4.601057 7.067699 3.847416 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438296 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456306 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014278 6.386471 7.119738 4.612986 3.131045 45 H 4.436513 8.693147 12.674528 7.056884 7.969452 46 H 4.904955 7.449229 10.160068 3.991748 6.035639 47 H 6.779533 10.853119 14.536369 8.521726 9.646707 48 H 7.116723 9.907990 12.424442 6.242508 8.143376 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676809 12.660559 0.000000 10 C 3.230503 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422986 1.547222 13 C 4.672471 3.426077 4.412437 11.827506 1.535093 14 C 3.026175 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314761 4.692219 12.926490 2.578010 17 C 5.501463 3.710444 4.733528 12.223989 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441288 19 C 6.852741 5.238435 5.244933 14.224477 3.868080 20 C 6.836809 4.739312 5.279495 13.578415 3.844316 21 C 6.047568 2.198887 1.323797 12.256845 3.604879 22 C 2.314830 6.472389 7.941183 7.775519 4.816918 23 C 7.397401 5.390796 5.497434 14.498382 4.333290 24 C 2.453697 6.695435 8.589958 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708211 4.126834 26 C 3.743718 7.869926 9.652230 4.833087 6.837288 27 C 2.829703 6.504106 8.578966 4.834629 5.611654 28 C 4.878240 8.727375 10.575643 3.510892 7.936245 29 C 4.214943 7.513441 9.602117 3.512208 6.903749 30 C 5.072153 8.572638 10.557435 2.592130 7.970549 31 C 6.467045 9.703332 11.692491 1.163215 9.288007 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732270 4.161703 9.445768 2.160033 34 H 4.058633 3.303134 3.920167 11.106503 2.194103 35 H 2.796799 5.288856 7.173233 9.317561 2.830948 36 H 4.063810 5.509395 6.984552 11.065733 2.767571 37 H 3.259724 6.386860 7.986838 10.144123 3.502147 38 H 3.784304 1.920954 4.054827 9.713923 1.934193 39 H 5.275004 3.556063 4.966227 11.523851 2.708455 40 H 7.583889 6.074435 5.800373 15.062707 4.730981 41 H 7.579307 5.315198 5.866279 13.989917 4.713850 42 H 6.400670 3.228130 2.152204 12.865286 4.014451 43 H 3.358708 7.332364 8.683291 7.747247 5.836505 44 H 7.092508 2.103195 2.149898 11.865630 4.960894 45 H 4.107476 8.278637 9.903437 5.634070 7.128748 46 H 2.448431 5.767237 7.925169 5.654349 4.831212 47 H 5.844943 9.673977 11.445088 3.492674 8.914867 48 H 4.844081 7.654300 9.803510 3.495211 7.231049 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703847 8.343154 6.608400 4.731173 27 C 5.220689 5.820179 7.063426 5.376935 4.121370 28 C 7.362929 7.831451 9.446999 7.683558 5.978547 29 C 6.583096 7.086907 8.333326 6.649083 5.506991 30 C 7.545432 8.004261 9.448408 7.706626 6.308485 31 C 8.919913 9.326034 10.747600 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879192 8.610631 6.916160 4.862343 46 H 4.567010 5.222717 6.218394 4.615544 3.712668 47 H 8.302761 8.732976 10.430685 8.659032 6.875661 48 H 7.045932 7.519706 8.582965 6.977675 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173231 25 C 4.905291 4.346988 7.245187 5.578931 5.080778 26 C 9.131362 9.162629 2.511249 10.497062 10.527950 27 C 8.120318 7.586624 2.481812 9.422042 8.958023 28 C 10.327250 10.157322 3.780532 11.685495 11.535636 29 C 9.441332 8.755239 3.761825 10.726029 10.116300 30 C 10.472351 9.980838 4.273642 11.795672 11.354932 31 C 11.817828 11.198611 5.702537 13.126732 12.563010 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632408 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702269 4.801581 7.094393 4.392808 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792387 4.898225 7.949043 6.362532 5.538811 45 H 9.254310 9.553977 2.745193 10.622562 10.893550 46 H 7.358401 6.627602 2.668642 8.615050 7.987266 47 H 11.258208 11.187091 4.656342 12.625295 12.564217 48 H 9.781292 8.837855 4.629392 11.011248 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808007 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631884 7.932286 0.000000 26 C 8.857072 3.028821 11.109148 1.403415 9.055291 27 C 7.962244 3.776222 9.767658 1.402980 7.730344 28 C 9.890765 4.412160 12.213932 2.425587 9.875008 29 C 9.095169 4.958602 11.002270 2.426154 8.670775 30 C 10.003737 5.219998 12.171354 2.803583 9.704528 31 C 11.227666 6.625271 13.442007 4.232497 10.778012 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645041 3.870572 34 H 2.647805 4.607901 5.110944 6.047225 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357780 7.591881 38 H 3.678724 5.670393 5.129835 5.621461 3.142204 39 H 4.691798 7.284384 3.373665 7.428690 4.286338 40 H 5.045815 8.512332 2.162479 9.984709 6.327349 41 H 5.781853 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197937 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223118 8.494813 1.081424 45 H 9.016637 2.732670 11.352779 2.165018 9.442257 46 H 7.353262 4.039889 8.862672 2.146716 7.014038 47 H 10.746635 5.072575 13.204202 3.408813 10.791521 48 H 9.416229 5.900276 11.155530 3.409577 8.763996 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727327 4.951747 6.827960 6.189592 7.032428 34 H 7.076072 6.504494 8.294662 7.811352 8.625111 35 H 6.233211 4.686433 7.173814 5.873113 7.024605 36 H 7.689882 6.364705 8.749181 7.605088 8.717519 37 H 6.515945 5.551617 7.614026 6.803200 7.744559 38 H 6.946680 5.273892 7.800529 6.349344 7.545202 39 H 8.816280 7.031301 9.703131 8.107495 9.392806 40 H 11.152205 10.244758 12.389580 11.576162 12.589718 41 H 11.226820 9.501255 12.161817 10.581838 11.873462 42 H 9.178219 8.513832 10.292400 9.702722 10.536500 43 H 2.922020 4.322262 4.257989 5.323010 5.301393 44 H 9.616584 8.142292 10.323983 8.960426 10.027113 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349523 3.256750 0.000000 34 H 9.986015 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054067 2.475975 4.852740 4.878190 1.774342 38 H 8.712023 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806679 4.913064 3.585198 2.548466 6.840999 43 H 6.636062 5.145942 4.666828 5.390124 5.922849 44 H 11.003055 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841632 5.921477 7.089546 6.700846 46 H 4.598290 5.573134 4.474312 6.004399 3.824940 47 H 2.675034 8.954896 7.711465 9.130707 8.194653 48 H 2.675931 8.049133 6.686521 8.339405 6.087636 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509529 5.359268 4.685719 43 H 6.815904 5.592982 6.665693 8.345518 9.351619 44 H 7.263750 8.337789 3.666704 4.672418 7.145977 45 H 8.002534 6.731877 7.467787 9.319659 11.188632 46 H 5.531345 4.935351 4.372031 6.015892 9.490365 47 H 9.736086 8.529788 8.827679 10.759600 13.291319 48 H 7.849297 7.213641 6.441294 8.084044 11.919388 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664036 9.214914 2.259815 10.086308 0.000000 46 H 8.483746 7.969167 4.792888 7.401161 4.297256 47 H 13.212227 11.100665 4.707230 11.247427 2.453508 48 H 10.526892 10.113314 6.344819 8.934444 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889747859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2402 722. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000547 -0.000002597 -0.000001756 2 9 0.000000351 -0.000001880 -0.000000387 3 9 -0.000000234 0.000001222 0.000000266 4 8 -0.000000277 0.000001291 0.000000548 5 7 0.000000323 -0.000000782 0.000002219 6 7 0.000000123 -0.000000182 -0.000001205 7 7 -0.000000385 0.000000326 0.000003455 8 7 -0.000000084 -0.000000544 0.000004390 9 7 -0.000000336 0.000001909 -0.000000529 10 6 -0.000000006 0.000000121 0.000000138 11 6 0.000000088 -0.000000291 -0.000001326 12 6 0.000000103 -0.000000999 0.000001188 13 6 -0.000000059 0.000000356 0.000000189 14 6 -0.000000103 0.000000891 -0.000002303 15 6 0.000000168 -0.000000921 -0.000001428 16 6 0.000000160 -0.000000606 -0.000000058 17 6 -0.000000334 0.000001664 0.000000463 18 6 0.000000275 -0.000001035 -0.000001307 19 6 0.000000043 -0.000000358 -0.000000051 20 6 -0.000000352 0.000001978 0.000000505 21 6 0.000000278 -0.000001685 0.000003444 22 6 0.000000496 -0.000002329 -0.000001791 23 6 -0.000000194 0.000000959 0.000000199 24 6 0.000000048 -0.000000424 -0.000001233 25 6 -0.000000003 0.000000118 0.000004311 26 6 0.000000166 -0.000001172 -0.000001472 27 6 -0.000000159 0.000000919 -0.000000710 28 6 0.000000149 -0.000000609 -0.000001161 29 6 -0.000000422 0.000001542 -0.000000678 30 6 -0.000000194 0.000000769 -0.000000825 31 6 -0.000000024 0.000001465 -0.000000782 32 1 0.000000240 -0.000001107 -0.000001658 33 1 0.000000164 -0.000001223 0.000001194 34 1 0.000000354 -0.000002047 0.000000867 35 1 -0.000000246 0.000001693 -0.000002029 36 1 -0.000000182 0.000001300 -0.000002297 37 1 -0.000000008 0.000000569 -0.000003359 38 1 -0.000000259 0.000001225 0.000001524 39 1 -0.000000475 0.000002442 0.000000680 40 1 0.000000210 -0.000001149 -0.000000261 41 1 -0.000000563 0.000002978 0.000000746 42 1 0.000000302 -0.000002460 0.000003175 43 1 0.000000607 -0.000003174 -0.000001872 44 1 -0.000000358 0.000001056 0.000005163 45 1 0.000000466 -0.000002200 -0.000001805 46 1 -0.000000238 0.000001517 -0.000000595 47 1 0.000000280 -0.000001142 -0.000001481 48 1 -0.000000445 0.000002603 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005163 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000045 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= -3.64D-12 DEPred=-2.12D-11 R= 1.71D-01 Trust test= 1.71D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.42978036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56875 0.43125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 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-0.00000 -0.00000 3.14087 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00000 0.00000 0.01134 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13082 D105 3.13781 -0.00000 -0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D109 -0.00209 0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.526003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718972 2.571739 2 9 0 -3.568842 -1.114863 1.743985 3 9 0 -7.012120 -1.112371 -1.424071 4 8 0 -0.871095 0.270603 -1.266947 5 7 0 -2.118239 2.042418 0.710872 6 7 0 1.546816 -1.022801 0.238439 7 7 0 -1.809852 2.736454 -0.406750 8 7 0 -3.471545 3.764281 0.718440 9 7 0 8.643697 0.965889 -1.664654 10 6 0 -1.558201 -0.216473 -0.142144 11 6 0 -0.888705 -1.568579 0.262970 12 6 0 -1.428078 0.804229 1.013335 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805903 -2.525832 -0.929189 15 6 0 0.475536 -1.388875 0.874223 16 6 0 -3.968699 -0.894936 0.470492 17 6 0 -3.518008 -0.261963 -1.770235 18 6 0 2.648905 -0.973439 1.062966 19 6 0 -5.305007 -1.120564 0.183594 20 6 0 -4.850698 -0.475128 -2.109713 21 6 0 -3.110334 2.667035 1.364981 22 6 0 2.401548 -1.319456 2.369135 23 6 0 -5.723650 -0.901297 -1.120642 24 6 0 3.943668 -0.566211 0.497775 25 6 0 -2.651645 3.756995 -0.358247 26 6 0 5.123771 -0.594189 1.256819 27 6 0 4.009808 -0.135906 -0.835948 28 6 0 6.332513 -0.201130 0.706602 29 6 0 5.213772 0.258866 -1.397564 30 6 0 6.385032 0.229472 -0.627706 31 6 0 7.630003 0.635317 -1.199664 32 1 0 -1.532182 -2.011897 1.029113 33 1 0 -0.368552 1.026910 1.163413 34 1 0 -1.846965 0.412240 1.940023 35 1 0 -0.149327 -2.116096 -1.698026 36 1 0 -1.796413 -2.689602 -1.361299 37 1 0 -0.407170 -3.491261 -0.606821 38 1 0 -1.060914 1.227203 -1.329415 39 1 0 -2.812356 0.062956 -2.526414 40 1 0 -5.990990 -1.455102 0.952556 41 1 0 -5.211084 -0.316741 -3.119857 42 1 0 -3.525284 2.297384 2.292386 43 1 0 3.084630 -1.357248 3.205625 44 1 0 -2.664875 4.518213 -1.126263 45 1 0 5.105347 -0.931710 2.287806 46 1 0 3.098880 -0.115081 -1.423476 47 1 0 7.238918 -0.227662 1.301961 48 1 0 5.253808 0.591416 -2.429451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617029 4.273531 6.296785 0.000000 5 N 5.082222 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128158 4.801186 7 N 5.938628 4.748932 6.550725 2.775181 1.351247 8 N 7.163061 4.986709 6.395918 4.786428 2.190048 9 N 9.353604 12.848910 15.794989 9.548448 11.073451 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678667 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914543 4.095183 6.384349 2.817512 5.028015 15 C 1.750721 4.145909 7.837321 3.025209 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400742 5.651993 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965216 3.828398 6.106280 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143887 5.872010 23 C 7.496052 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634911 11.136475 5.195810 6.602808 25 C 7.080389 5.384759 6.622722 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561682 7.726349 27 C 4.975406 8.065380 11.080716 4.916729 6.685111 28 C 6.079799 9.997395 13.544348 7.483942 8.743497 29 C 6.293330 9.428191 12.302578 6.086280 7.834854 30 C 6.767832 10.320454 13.487714 7.284346 8.796828 31 C 8.192769 11.710779 14.747764 8.509184 10.032862 32 H 2.768924 2.337455 6.070995 3.304351 4.108797 33 H 3.281923 3.894370 7.443695 2.594455 2.073030 34 H 3.417234 2.309835 6.349835 3.355151 2.059583 35 H 4.381172 4.954089 6.941213 2.530436 5.193519 36 H 4.784079 3.906929 5.449330 3.102890 5.175855 37 H 3.818349 4.601057 7.067700 3.847415 5.940174 38 H 5.212760 4.606600 6.395266 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871478 3.456309 6.131599 4.880719 2.132128 43 H 2.447494 6.816438 11.110284 6.188824 6.697115 44 H 8.014282 6.386473 7.119741 4.612986 3.131045 45 H 4.436513 8.693149 12.674529 7.056889 7.969464 46 H 4.904954 7.449221 10.160064 3.991735 6.035609 47 H 6.779533 10.853119 14.536370 8.521729 9.646711 48 H 7.116722 9.907982 12.424438 6.242497 8.143347 6 7 8 9 10 6 N 0.000000 7 N 5.080894 0.000000 8 N 6.952014 2.254707 0.000000 9 N 7.611990 10.676793 12.660539 0.000000 10 C 3.230501 2.975420 4.499766 10.382425 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576101 2.428145 3.608965 10.422976 1.547222 13 C 4.672470 3.426077 4.412439 11.827503 1.535093 14 C 3.026177 5.382612 7.027507 10.100890 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314762 4.692222 12.926487 2.578010 17 C 5.501462 3.710444 4.733530 12.223987 2.548253 18 C 1.377274 5.983635 7.747555 6.865744 4.441288 19 C 6.852740 5.238436 5.244937 14.224474 3.868080 20 C 6.836808 4.739313 5.279498 13.578414 3.844316 21 C 6.047564 2.198887 1.323798 12.256828 3.604880 22 C 2.314830 6.472390 7.941184 7.775518 4.816920 23 C 7.397401 5.390797 5.497438 14.498380 4.333290 24 C 2.453697 6.695428 8.589950 5.395712 5.549989 25 C 6.389801 1.323809 1.353345 11.708191 4.126834 26 C 3.743717 7.869929 9.652232 4.833087 6.837289 27 C 2.829703 6.504084 8.578941 4.834629 5.611647 28 C 4.878239 8.727374 10.575641 3.510892 7.936245 29 C 4.214943 7.513418 9.602091 3.512208 6.903742 30 C 5.072153 8.572625 10.557419 2.592131 7.970545 31 C 6.467045 9.703317 11.692473 1.163215 9.288003 32 H 3.329220 4.968465 6.100974 10.939476 2.143845 33 H 2.953900 2.732270 4.161703 9.445757 2.160033 34 H 4.058630 3.303134 3.920167 11.106494 2.194103 35 H 2.796801 5.288855 7.173234 9.317566 2.830948 36 H 4.063812 5.509395 6.984554 11.065738 2.767571 37 H 3.259727 6.386860 7.986839 10.144131 3.502147 38 H 3.784301 1.920953 4.054827 9.713915 1.934194 39 H 5.275003 3.556063 4.966228 11.523848 2.708455 40 H 7.583888 6.074436 5.800377 15.062704 4.730981 41 H 7.579306 5.315198 5.866282 13.989915 4.713850 42 H 6.400666 3.228130 2.152204 12.865269 4.014452 43 H 3.358708 7.332366 8.683293 7.747246 5.836506 44 H 7.092502 2.103195 2.149898 11.865609 4.960894 45 H 4.107475 8.278649 9.903450 5.634071 7.128752 46 H 2.448433 5.767203 7.925134 5.654349 4.831200 47 H 5.844943 9.673981 11.445092 3.492674 8.914868 48 H 4.844082 7.654267 9.803473 3.495211 7.231039 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447962 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629881 6.126947 5.435964 22 C 3.914558 4.584133 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567726 7.048563 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171470 6.703849 8.343154 6.608398 4.731173 27 C 5.220690 5.820164 7.063421 5.376943 4.121370 28 C 7.362929 7.831450 9.446999 7.683557 5.978546 29 C 6.583096 7.086892 8.333321 6.649091 5.506991 30 C 7.545432 8.004253 9.448405 7.706630 6.308485 31 C 8.919913 9.326025 10.747597 9.012799 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146352 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618946 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621944 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491054 4.461079 5.036185 7.287880 6.982680 45 H 6.358791 6.879201 8.610634 6.916152 4.862341 46 H 4.567011 5.222694 6.218386 4.615558 3.712669 47 H 8.302760 8.732980 10.430686 8.659028 6.875661 48 H 7.045933 7.519686 8.582958 6.977687 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771543 4.309850 6.820051 4.534113 4.997555 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804681 1.470268 9.270599 9.173231 25 C 4.905293 4.346989 7.245184 5.578934 5.080780 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120313 7.586620 2.481812 9.422038 8.958020 28 C 10.327249 10.157322 3.780532 11.685494 11.535637 29 C 9.441327 8.755235 3.761825 10.726025 10.116297 30 C 10.472348 9.980836 4.273641 11.795670 11.354930 31 C 11.817825 11.198608 5.702537 13.126729 12.563009 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621676 5.471771 5.749704 34 H 2.893093 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845912 4.093757 5.577868 4.996514 36 H 3.360819 3.004089 5.346319 4.142319 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576798 38 H 4.024718 2.906760 4.932450 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702272 4.801583 7.094390 4.392811 5.368614 43 H 7.579190 8.339884 2.219944 8.920465 9.591682 44 H 5.792389 4.898226 7.949040 6.362534 5.538813 45 H 9.254312 9.553979 2.745192 10.622563 10.893552 46 H 7.358394 6.627596 2.668642 8.615044 7.987261 47 H 11.258209 11.187092 4.656342 12.625295 12.564218 48 H 9.781285 8.837849 4.629392 11.011242 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.808000 2.539193 9.807578 0.000000 25 C 2.089958 7.664446 5.631886 7.932278 0.000000 26 C 8.857074 3.028821 11.109149 1.403415 9.055293 27 C 7.962222 3.776221 9.767655 1.402980 7.730319 28 C 9.890763 4.412160 12.213931 2.425587 9.875007 29 C 9.095145 4.958601 11.002266 2.426154 8.670748 30 C 10.003724 5.219998 12.171352 2.803583 9.704512 31 C 11.227650 6.625271 13.442005 4.232498 10.777994 32 H 4.949321 4.213000 4.839761 5.688345 6.038053 33 H 3.201251 3.825265 6.132859 4.645035 3.870572 34 H 2.647805 4.607903 5.110943 6.047220 4.137262 35 H 6.405304 4.866560 5.734299 4.896560 6.523021 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008545 4.632705 5.936066 5.357783 7.591881 38 H 3.678724 5.670395 5.129835 5.621458 3.142203 39 H 4.691799 7.284385 3.373665 7.428690 4.286339 40 H 5.045819 8.512332 2.162479 9.984708 6.327351 41 H 5.781855 9.438572 2.145062 9.846775 5.547300 42 H 1.081159 6.943685 5.168474 8.197930 3.149534 43 H 7.613172 1.080622 9.823964 2.948922 8.471216 44 H 3.135537 8.483209 6.223121 8.494805 1.081424 45 H 9.016650 2.732670 11.352780 2.165017 9.442271 46 H 7.353230 4.039888 8.862668 2.146716 7.014002 47 H 10.746639 5.072576 13.204202 3.408813 10.791525 48 H 9.416197 5.900275 11.155526 3.409577 8.763958 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809072 6.140965 8.076901 7.520175 8.393514 33 H 5.727329 4.951729 6.827959 6.189574 7.032418 34 H 7.076074 6.504480 8.294661 7.811339 8.625103 35 H 6.233208 4.686442 7.173812 5.873122 7.024609 36 H 7.689880 6.364712 8.749180 7.605095 8.717523 37 H 6.515941 5.551630 7.614024 6.803213 7.744566 38 H 6.946683 5.273878 7.800529 6.349331 7.545195 39 H 8.816281 7.031298 9.703132 8.107491 9.392804 40 H 11.152205 10.244754 12.389579 11.576158 12.589716 41 H 11.226821 9.501252 12.161817 10.581836 11.873461 42 H 9.178222 8.513812 10.292398 9.702700 10.536487 43 H 2.922020 4.322261 4.257989 5.323008 5.301393 44 H 9.616587 8.142266 10.323981 8.960397 10.027097 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349513 3.256750 0.000000 34 H 9.986007 2.608695 1.779508 0.000000 35 H 8.266597 3.059483 4.256099 4.744456 0.000000 36 H 9.996927 2.498634 4.714384 4.530199 1.776284 37 H 9.054074 2.475975 4.852740 4.878191 1.774342 38 H 8.712015 4.034417 2.594931 3.459951 3.484898 39 H 10.541856 4.311106 4.529482 4.582908 3.539239 40 H 13.947522 4.494091 6.149525 4.651344 6.448839 41 H 13.018721 5.798433 6.603175 6.119731 5.557038 42 H 11.806664 4.913066 3.585198 2.548467 6.841000 43 H 6.636061 5.145942 4.666830 5.390126 5.922847 44 H 11.003035 6.969289 4.764967 5.189422 7.118213 45 H 4.581694 6.841630 5.921488 7.089555 6.700838 46 H 4.598290 5.573136 4.474284 6.004380 3.824956 47 H 2.675034 8.954895 7.711468 9.130710 8.194649 48 H 2.675932 8.049135 6.686498 8.339387 6.087649 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946957 6.144644 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500048 4.299844 42 H 6.419379 7.185850 4.509529 5.359269 4.685723 43 H 6.815903 5.592980 6.665695 8.345519 9.351618 44 H 7.263750 8.337789 3.666703 4.672419 7.145979 45 H 8.002527 6.731865 7.467795 9.319662 11.188634 46 H 5.531358 4.935372 4.372008 6.015886 9.490359 47 H 9.736083 8.529783 8.827682 10.759602 13.291319 48 H 7.849308 7.213660 6.441274 8.084038 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242431 0.000000 43 H 10.483952 7.607976 0.000000 44 H 5.816733 4.166479 9.292099 0.000000 45 H 11.664037 9.214926 2.259817 10.086321 0.000000 46 H 8.483742 7.969139 4.792886 7.401123 4.297256 47 H 13.212228 11.100669 4.707230 11.247431 2.453508 48 H 10.526888 10.113285 6.344817 8.934404 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890963644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1450 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000517 -0.000002598 -0.000001763 2 9 0.000000352 -0.000001884 -0.000000380 3 9 -0.000000239 0.000001219 0.000000256 4 8 -0.000000233 0.000001207 0.000000526 5 7 -0.000000012 -0.000000799 0.000002675 6 7 0.000000019 -0.000000233 -0.000001216 7 7 -0.000000068 0.000000319 0.000003127 8 7 0.000000092 -0.000000976 0.000004572 9 7 -0.000000346 0.000001893 -0.000000527 10 6 -0.000000034 0.000000055 0.000000162 11 6 0.000000100 -0.000000325 -0.000001318 12 6 0.000000178 -0.000001118 0.000001152 13 6 -0.000000085 0.000000379 0.000000208 14 6 -0.000000103 0.000000896 -0.000002304 15 6 0.000000235 -0.000000875 -0.000001449 16 6 0.000000111 -0.000000598 -0.000000103 17 6 -0.000000312 0.000001667 0.000000484 18 6 0.000000231 -0.000001016 -0.000001417 19 6 0.000000068 -0.000000352 -0.000000080 20 6 -0.000000377 0.000001976 0.000000502 21 6 0.000000153 -0.000001432 0.000003328 22 6 0.000000452 -0.000002356 -0.000001656 23 6 -0.000000163 0.000000943 0.000000285 24 6 0.000000127 -0.000000412 -0.000001207 25 6 -0.000000267 0.000000386 0.000004376 26 6 0.000000275 -0.000001135 -0.000001466 27 6 -0.000000142 0.000000937 -0.000000802 28 6 0.000000130 -0.000000550 -0.000001312 29 6 -0.000000231 0.000001533 -0.000000604 30 6 -0.000000121 0.000000780 -0.000000846 31 6 -0.000000260 0.000001399 -0.000000677 32 1 0.000000252 -0.000001098 -0.000001668 33 1 0.000000202 -0.000001199 0.000001195 34 1 0.000000352 -0.000002026 0.000000839 35 1 -0.000000252 0.000001688 -0.000002022 36 1 -0.000000173 0.000001303 -0.000002292 37 1 -0.000000015 0.000000587 -0.000003363 38 1 -0.000000292 0.000001311 0.000001530 39 1 -0.000000465 0.000002457 0.000000666 40 1 0.000000228 -0.000001149 -0.000000274 41 1 -0.000000570 0.000002986 0.000000727 42 1 0.000000397 -0.000002416 0.000002997 43 1 0.000000646 -0.000003170 -0.000001834 44 1 -0.000000323 0.000001039 0.000005137 45 1 0.000000448 -0.000002179 -0.000001790 46 1 -0.000000264 0.000001494 -0.000000606 47 1 0.000000241 -0.000001126 -0.000001482 48 1 -0.000000463 0.000002565 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005137 RMS 0.000001399 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 0.000000020 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= 1.09D-11 DEPred=-6.53D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.00562835D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 -0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D4 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98497 -0.00000 0.00000 -0.00000 -0.00000 -0.98498 D11 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0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.421121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718947 2.571740 2 9 0 -3.568843 -1.114879 1.743976 3 9 0 -7.012113 -1.112378 -1.424089 4 8 0 -0.871094 0.270625 -1.266936 5 7 0 -2.118258 2.042417 0.710892 6 7 0 1.546822 -1.022797 0.238436 7 7 0 -1.809871 2.736466 -0.406723 8 7 0 -3.471581 3.764268 0.718467 9 7 0 8.643716 0.965836 -1.664671 10 6 0 -1.558202 -0.216462 -0.142140 11 6 0 -0.888700 -1.568569 0.262966 12 6 0 -1.428089 0.804231 1.013348 13 6 0 -3.036805 -0.461676 -0.473978 14 6 0 -0.805895 -2.525814 -0.929199 15 6 0 0.475540 -1.388862 0.874220 16 6 0 -3.968698 -0.894944 0.470484 17 6 0 -3.518005 -0.261949 -1.770236 18 6 0 2.648910 -0.973428 1.062965 19 6 0 -5.305004 -1.120577 0.183580 20 6 0 -4.850693 -0.475118 -2.109719 21 6 0 -3.110362 2.667019 1.365001 22 6 0 2.401549 -1.319433 2.369137 23 6 0 -5.723645 -0.901301 -1.120654 24 6 0 3.943675 -0.566211 0.497771 25 6 0 -2.651675 3.756997 -0.358216 26 6 0 5.123770 -0.594147 1.256830 27 6 0 4.009826 -0.135960 -0.835968 28 6 0 6.332515 -0.201102 0.706609 29 6 0 5.213793 0.258799 -1.397587 30 6 0 6.385045 0.229445 -0.627716 31 6 0 7.630020 0.635275 -1.199678 32 1 0 -1.532175 -2.011895 1.029106 33 1 0 -0.368565 1.026919 1.163429 34 1 0 -1.846975 0.412233 1.940032 35 1 0 -0.149321 -2.116070 -1.698034 36 1 0 -1.796404 -2.689585 -1.361310 37 1 0 -0.407157 -3.491242 -0.606838 38 1 0 -1.060919 1.227225 -1.329398 39 1 0 -2.812353 0.062980 -2.526411 40 1 0 -5.990987 -1.455124 0.952538 41 1 0 -5.211078 -0.316724 -3.119863 42 1 0 -3.525314 2.297357 2.292400 43 1 0 3.084629 -1.357222 3.205628 44 1 0 -2.664908 4.518222 -1.126226 45 1 0 5.105338 -0.931622 2.287832 46 1 0 3.098904 -0.115166 -1.423507 47 1 0 7.238914 -0.227601 1.301979 48 1 0 5.253837 0.591306 -2.429488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617019 4.273531 6.296786 0.000000 5 N 5.082207 3.624911 6.201669 2.933679 0.000000 6 N 2.562474 5.333400 8.719368 3.128163 4.801204 7 N 5.938613 4.748931 6.550722 2.775183 1.351247 8 N 7.163045 4.986703 6.395904 4.786428 2.190048 9 N 9.353605 12.848924 15.794994 9.548462 11.073500 10 C 3.865670 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678653 2.966417 6.387160 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419783 2.918583 14 C 3.914550 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304433 16 C 5.229346 1.352789 3.591526 3.737958 3.479945 17 C 6.259276 3.616596 3.612733 2.746468 3.664068 18 C 2.538467 6.256535 9.976979 4.400743 5.652006 19 C 6.534989 2.334336 2.344971 4.868162 4.520834 20 C 7.403645 4.111375 2.355404 4.135652 4.664765 21 C 5.965201 3.828392 6.106269 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143880 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001885 24 C 3.979873 7.634919 11.136478 5.195815 6.602832 25 C 7.080374 5.384755 6.622712 4.018834 2.089811 26 C 4.705028 8.721812 12.439275 6.561679 7.726350 27 C 4.975406 8.065397 11.080723 4.916750 6.685171 28 C 6.079799 9.997400 13.544349 7.483942 8.743509 29 C 6.293331 9.428208 12.302585 6.086301 7.834919 30 C 6.767833 10.320466 13.487719 7.284357 8.796869 31 C 8.192770 11.710793 14.747769 8.509197 10.032908 32 H 2.768925 2.337454 6.070998 3.304351 4.108795 33 H 3.281907 3.894370 7.443694 2.594454 2.073030 34 H 3.417220 2.309835 6.349834 3.355151 2.059582 35 H 4.381179 4.954084 6.941207 2.530438 5.193521 36 H 4.784085 3.906922 5.449325 3.102894 5.175853 37 H 3.818363 4.601053 7.067697 3.847417 5.940174 38 H 5.212749 4.606600 6.395265 0.977250 2.438297 39 H 6.468846 4.493978 4.498285 2.323333 3.857470 40 H 6.936273 2.570782 2.609316 5.841025 5.223908 41 H 8.359243 5.195278 2.598547 4.755394 5.459466 42 H 5.871464 3.456302 6.131587 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188817 6.697109 44 H 8.014267 6.386469 7.119731 4.612986 3.131044 45 H 4.436514 8.693145 12.674527 7.056877 7.969440 46 H 4.904955 7.449244 10.160074 3.991771 6.035695 47 H 6.779533 10.853121 14.536369 8.521724 9.646711 48 H 7.116723 9.908005 12.424448 6.242527 8.143433 6 7 8 9 10 6 N 0.000000 7 N 5.080912 0.000000 8 N 6.952034 2.254708 0.000000 9 N 7.611989 10.676846 12.660608 0.000000 10 C 3.230509 2.975420 4.499763 10.382440 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576117 2.428145 3.608965 10.423011 1.547222 13 C 4.672475 3.426076 4.412432 11.827514 1.535093 14 C 3.026170 5.382614 7.027503 10.100875 2.553142 15 C 1.298411 4.886947 6.492978 8.871847 2.558050 16 C 5.521879 4.314760 4.692214 12.926498 2.578009 17 C 5.501466 3.710442 4.733520 12.223995 2.548253 18 C 1.377274 5.983646 7.747570 6.865744 4.441291 19 C 6.852743 5.238434 5.244926 14.224484 3.868080 20 C 6.836810 4.739310 5.279486 13.578420 3.844316 21 C 6.047583 2.198887 1.323797 12.256888 3.604877 22 C 2.314830 6.472385 7.941182 7.775520 4.816916 23 C 7.397403 5.390794 5.497425 14.498386 4.333290 24 C 2.453697 6.695452 8.589981 5.395712 5.549997 25 C 6.389820 1.323809 1.353345 11.708257 4.126833 26 C 3.743718 7.869928 9.652237 4.833087 6.837289 27 C 2.829702 6.504149 8.579014 4.834629 5.611668 28 C 4.878240 8.727386 10.575660 3.510892 7.936248 29 C 4.214942 7.513488 9.602172 3.512208 6.903763 30 C 5.072153 8.572668 10.557474 2.592130 7.970558 31 C 6.467045 9.703366 11.692536 1.163215 9.288017 32 H 3.329219 4.968465 6.100971 10.939474 2.143845 33 H 2.953921 2.732269 4.161704 9.445797 2.160034 34 H 4.058645 3.303133 3.920166 11.106528 2.194103 35 H 2.796795 5.288857 7.173232 9.317551 2.830947 36 H 4.063807 5.509396 6.984547 11.065723 2.767571 37 H 3.259715 6.386862 7.986836 10.144104 3.502147 38 H 3.784311 1.920955 4.054827 9.713942 1.934194 39 H 5.275006 3.556062 4.966220 11.523856 2.708455 40 H 7.583891 6.074434 5.800366 15.062714 4.730981 41 H 7.579308 5.315196 5.866269 13.989919 4.713850 42 H 6.400684 3.228131 2.152204 12.865328 4.014450 43 H 3.358708 7.332358 8.683289 7.747248 5.836502 44 H 7.092521 2.103195 2.149897 11.865679 4.960893 45 H 4.107478 8.278623 9.903425 5.634070 7.128743 46 H 2.448430 5.767298 7.925234 5.654349 4.831232 47 H 5.844944 9.673978 11.445095 3.492675 8.914867 48 H 4.844080 7.654362 9.803582 3.495211 7.231067 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104285 1.395763 3.823895 4.489789 17 C 3.571332 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447972 5.911973 4.279520 2.220753 19 C 4.439678 4.407252 2.451788 4.843032 5.827834 20 C 4.745804 4.806714 2.442544 4.686083 6.173134 21 C 4.908204 2.534498 3.629874 6.126944 5.435967 22 C 3.914558 4.584129 6.196349 4.756266 2.439079 23 C 5.073099 5.090638 2.798316 5.182660 6.530477 24 C 4.940821 5.567745 7.048569 5.332420 3.584192 25 C 5.644076 3.478099 4.237797 6.573175 6.146401 26 C 6.171472 6.703850 8.343154 6.608403 4.731174 27 C 5.220688 5.820211 7.063436 5.376919 4.121370 28 C 7.362930 7.831460 9.447001 7.683557 5.978547 29 C 6.583095 7.086939 8.333337 6.649067 5.506990 30 C 7.545432 8.004283 9.448415 7.706618 6.308485 31 C 8.919913 9.326058 10.747608 9.012785 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107861 33 H 2.796056 1.093026 3.466485 4.146355 2.575297 34 H 2.766662 1.089895 2.829638 4.236562 3.126336 35 H 2.166094 4.185093 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699913 1.093000 3.442558 37 H 2.164513 4.703020 4.013847 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782921 3.749740 39 H 3.760720 3.872406 2.130288 3.644010 4.947967 40 H 5.149923 5.091996 3.427693 5.618940 6.467340 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874675 3.937481 6.406007 5.621947 43 H 4.948865 5.462837 7.198155 5.796428 3.499115 44 H 6.491054 4.461079 5.036181 7.287879 6.982682 45 H 6.358795 6.879183 8.610628 6.916170 4.862344 46 H 4.567008 5.222760 6.218408 4.615519 3.712667 47 H 8.302762 8.732979 10.430685 8.659035 6.875662 48 H 7.045930 7.519747 8.582979 6.977654 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644541 6.823787 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771536 4.309842 6.820066 4.534103 4.997545 22 C 6.660714 7.300260 1.373678 8.012937 8.565514 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804685 1.470268 9.270604 9.173233 25 C 4.905287 4.346982 7.245197 5.578927 5.080771 26 C 9.131363 9.162629 2.511249 10.497063 10.527950 27 C 8.120327 7.586631 2.481812 9.422049 8.958028 28 C 10.327253 10.157323 3.780532 11.685497 11.535637 29 C 9.441342 8.755247 3.761825 10.726037 10.116306 30 C 10.472358 9.980843 4.273642 11.795678 11.354935 31 C 11.817836 11.198616 5.702538 13.126738 12.563014 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139406 4.492944 3.621689 5.471771 5.749703 34 H 2.893093 4.124676 4.785633 4.170443 5.119589 35 H 4.558646 3.845908 4.093756 5.577862 4.996509 36 H 3.360813 3.004089 5.346318 4.142312 3.846123 37 H 4.537175 4.632408 4.297345 5.498520 5.576797 38 H 4.024717 2.906759 4.932454 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702264 4.801575 7.094406 4.392800 5.368604 43 H 7.579190 8.339881 2.219944 8.920466 9.591681 44 H 5.792384 4.898220 7.949053 6.362527 5.538804 45 H 9.254308 9.553974 2.745193 10.622561 10.893548 46 H 7.358414 6.627613 2.668642 8.615060 7.987274 47 H 11.258209 11.187090 4.656342 12.625296 12.564216 48 H 9.781305 8.837866 4.629392 11.011258 10.165679 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073523 8.852810 0.000000 24 C 7.808028 2.539194 9.807582 0.000000 25 C 2.089958 7.664442 5.631877 7.932306 0.000000 26 C 8.857079 3.028821 11.109149 1.403415 9.055296 27 C 7.962289 3.776223 9.767663 1.402980 7.730392 28 C 9.890780 4.412160 12.213933 2.425587 9.875023 29 C 9.095218 4.958603 11.002276 2.426154 8.670829 30 C 10.003772 5.219999 12.171358 2.803583 9.704565 31 C 11.227705 6.625272 13.442011 4.232498 10.778054 32 H 4.949317 4.213000 4.839763 5.688344 6.038051 33 H 3.201252 3.825261 6.132858 4.645059 3.870572 34 H 2.647804 4.607901 5.110943 6.047239 4.137261 35 H 6.405302 4.866564 5.734293 4.896554 6.523021 36 H 6.152436 5.780688 4.321932 6.396359 6.579978 37 H 7.008542 4.632711 5.936063 5.357771 7.591880 38 H 3.678724 5.670389 5.129835 5.621470 3.142204 39 H 4.691793 7.284382 3.373665 7.428692 4.286333 40 H 5.045809 8.512333 2.162479 9.984712 6.327344 41 H 5.781845 9.438571 2.145062 9.846777 5.547291 42 H 1.081159 6.943685 5.168463 8.197958 3.149533 43 H 7.613168 1.080622 9.823963 2.948922 8.471210 44 H 3.135537 8.483204 6.223112 8.494833 1.081424 45 H 9.016627 2.732669 11.352777 2.165018 9.442244 46 H 7.353321 4.039890 8.862680 2.146716 7.014104 47 H 10.746642 5.072575 13.204202 3.408813 10.791525 48 H 9.416293 5.900277 11.155538 3.409577 8.764068 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809073 6.140962 8.076901 7.520172 8.393512 33 H 5.727331 4.951786 6.827971 6.189631 7.032454 34 H 7.076076 6.504522 8.294671 7.811382 8.625132 35 H 6.233214 4.686416 7.173814 5.873096 7.024597 36 H 7.689885 6.364691 8.749181 7.605074 8.717512 37 H 6.515948 5.551591 7.614023 6.803173 7.744544 38 H 6.946679 5.273917 7.800533 6.349371 7.545218 39 H 8.816279 7.031308 9.703131 8.107503 9.392810 40 H 11.152206 10.244765 12.389582 11.576170 12.589724 41 H 11.226820 9.501259 12.161817 10.581842 11.873465 42 H 9.178228 8.513875 10.292416 9.702769 10.536535 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616589 8.142342 10.323997 8.960483 10.027152 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349552 3.256750 0.000000 34 H 9.986038 2.608693 1.779508 0.000000 35 H 8.266583 3.059483 4.256104 4.744457 0.000000 36 H 9.996914 2.498633 4.714386 4.530197 1.776284 37 H 9.054049 2.475975 4.852743 4.878191 1.774342 38 H 8.712040 4.034417 2.594931 3.459952 3.484899 39 H 10.541863 4.311109 4.529481 4.582908 3.539238 40 H 13.947531 4.494091 6.149524 4.651344 6.448833 41 H 13.018725 5.798437 6.603173 6.119730 5.557033 42 H 11.806719 4.913061 3.585200 2.548466 6.840997 43 H 6.636064 5.145942 4.666824 5.390122 5.922852 44 H 11.003100 6.969287 4.764967 5.189422 7.118214 45 H 4.581693 6.841634 5.921467 7.089539 6.700857 46 H 4.598290 5.573131 4.474365 6.004437 3.824911 47 H 2.675034 8.954896 7.711468 9.130710 8.194657 48 H 2.675932 8.049130 6.686570 8.339443 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818032 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946949 6.144639 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419371 7.185846 4.509529 5.359263 4.685711 43 H 6.815907 5.592987 6.665687 8.345515 9.351620 44 H 7.263748 8.337789 3.666704 4.672412 7.145972 45 H 8.002544 6.731892 7.467777 9.319656 11.188632 46 H 5.531324 4.935312 4.372070 6.015903 9.490374 47 H 9.736089 8.529791 8.827677 10.759599 13.291320 48 H 7.849277 7.213605 6.441330 8.084054 11.919398 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483950 7.607975 0.000000 44 H 5.816723 4.166479 9.292091 0.000000 45 H 11.664034 9.214905 2.259812 10.086293 0.000000 46 H 8.483752 7.969223 4.792890 7.401229 4.297257 47 H 13.212226 11.100673 4.707229 11.247431 2.453507 48 H 10.526898 10.113374 6.344821 8.934522 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740148 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886137003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2421 921. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000002377 -0.000001671 2 9 0.000000336 -0.000001908 -0.000000357 3 9 -0.000000155 0.000001223 0.000000293 4 8 -0.000000368 0.000001241 0.000000600 5 7 0.000000441 -0.000000997 0.000002301 6 7 0.000000160 0.000000106 -0.000001336 7 7 -0.000000636 0.000000300 0.000003501 8 7 -0.000000239 -0.000000530 0.000004335 9 7 -0.000000176 0.000001953 -0.000000595 10 6 0.000000016 0.000000179 0.000000056 11 6 0.000000068 -0.000000314 -0.000001331 12 6 0.000000096 -0.000000976 0.000001306 13 6 0.000000005 0.000000345 0.000000205 14 6 -0.000000065 0.000000913 -0.000002292 15 6 0.000000164 -0.000001259 -0.000001396 16 6 0.000000067 -0.000000567 -0.000000122 17 6 -0.000000325 0.000001635 0.000000468 18 6 0.000000224 -0.000001083 -0.000001307 19 6 0.000000165 -0.000000375 0.000000059 20 6 -0.000000286 0.000002009 0.000000501 21 6 0.000000369 -0.000001657 0.000003446 22 6 0.000000466 -0.000002487 -0.000001811 23 6 -0.000000353 0.000000950 0.000000130 24 6 0.000000072 -0.000000389 -0.000001219 25 6 0.000000152 0.000000360 0.000004224 26 6 0.000000217 -0.000001196 -0.000001406 27 6 -0.000000086 0.000000959 -0.000000780 28 6 0.000000278 -0.000000507 -0.000001400 29 6 -0.000000198 0.000001561 -0.000000646 30 6 -0.000000049 0.000000820 -0.000000889 31 6 -0.000000629 0.000001283 -0.000000509 32 1 0.000000226 -0.000001047 -0.000001670 33 1 0.000000181 -0.000001238 0.000001195 34 1 0.000000402 -0.000002072 0.000000846 35 1 -0.000000243 0.000001686 -0.000002050 36 1 -0.000000174 0.000001303 -0.000002298 37 1 -0.000000006 0.000000583 -0.000003343 38 1 -0.000000261 0.000001160 0.000001581 39 1 -0.000000487 0.000002441 0.000000667 40 1 0.000000169 -0.000001146 -0.000000288 41 1 -0.000000563 0.000002978 0.000000739 42 1 0.000000347 -0.000002500 0.000003127 43 1 0.000000585 -0.000003187 -0.000001870 44 1 -0.000000361 0.000001078 0.000005141 45 1 0.000000450 -0.000002204 -0.000001822 46 1 -0.000000269 0.000001522 -0.000000585 47 1 0.000000207 -0.000001158 -0.000001495 48 1 -0.000000475 0.000002589 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000070 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= -8.19D-12 DEPred=-5.42D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-7.68050014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24578 0.75422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.313236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571739 2 9 0 -3.568843 -1.114867 1.743983 3 9 0 -7.012119 -1.112372 -1.424075 4 8 0 -0.871095 0.270607 -1.266945 5 7 0 -2.118242 2.042418 0.710877 6 7 0 1.546817 -1.022800 0.238438 7 7 0 -1.809856 2.736457 -0.406744 8 7 0 -3.471552 3.764279 0.718446 9 7 0 8.643701 0.965878 -1.664657 10 6 0 -1.558202 -0.216471 -0.142144 11 6 0 -0.888704 -1.568577 0.262969 12 6 0 -1.428080 0.804229 1.013338 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805902 -2.525828 -0.929192 15 6 0 0.475537 -1.388873 0.874222 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518008 -0.261960 -1.770235 18 6 0 2.648906 -0.973437 1.062966 19 6 0 -5.305007 -1.120567 0.183591 20 6 0 -4.850697 -0.475126 -2.109714 21 6 0 -3.110339 2.667032 1.364986 22 6 0 2.401548 -1.319452 2.369135 23 6 0 -5.723649 -0.901298 -1.120644 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651651 3.756995 -0.358240 26 6 0 5.123771 -0.594178 1.256822 27 6 0 4.009812 -0.135919 -0.835953 28 6 0 6.332513 -0.201122 0.706604 29 6 0 5.213777 0.258850 -1.397569 30 6 0 6.385035 0.229467 -0.627708 31 6 0 7.630007 0.635308 -1.199667 32 1 0 -1.532181 -2.011897 1.029111 33 1 0 -0.368554 1.026911 1.163415 34 1 0 -1.846966 0.412238 1.940025 35 1 0 -0.149326 -2.116090 -1.698029 36 1 0 -1.796411 -2.689598 -1.361302 37 1 0 -0.407167 -3.491257 -0.606826 38 1 0 -1.060915 1.227207 -1.329411 39 1 0 -2.812356 0.062961 -2.526414 40 1 0 -5.990989 -1.455106 0.952552 41 1 0 -5.211083 -0.316737 -3.119858 42 1 0 -3.525289 2.297378 2.292389 43 1 0 3.084629 -1.357244 3.205625 44 1 0 -2.664882 4.518216 -1.126255 45 1 0 5.105344 -0.931688 2.287813 46 1 0 3.098886 -0.115102 -1.423484 47 1 0 7.238916 -0.227645 1.301966 48 1 0 5.253814 0.591390 -2.429460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082219 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128159 4.801189 7 N 5.938625 4.748932 6.550724 2.775181 1.351247 8 N 7.163057 4.986708 6.395916 4.786428 2.190048 9 N 9.353604 12.848913 15.794990 9.548451 11.073461 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965212 3.828397 6.106279 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136476 5.195811 6.602812 25 C 7.080386 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561682 7.726347 27 C 4.975406 8.065384 11.080718 4.916734 6.685124 28 C 6.079799 9.997396 13.544348 7.483942 8.743498 29 C 6.293330 9.428195 12.302580 6.086285 7.834868 30 C 6.767833 10.320457 13.487715 7.284349 8.796836 31 C 8.192769 11.710782 14.747765 8.509187 10.032871 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281920 3.894370 7.443695 2.594455 2.073030 34 H 3.417230 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530436 5.193519 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818352 4.601057 7.067699 3.847415 5.940174 38 H 5.212758 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871474 3.456308 6.131597 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697114 44 H 8.014279 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056886 7.969456 46 H 4.904954 7.449227 10.160067 3.991744 6.035629 47 H 6.779533 10.853119 14.536370 8.521728 9.646709 48 H 7.116723 9.907988 12.424441 6.242504 8.143367 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952018 2.254707 0.000000 9 N 7.611989 10.676804 12.660552 0.000000 10 C 3.230503 2.975420 4.499766 10.382428 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422983 1.547222 13 C 4.672471 3.426077 4.412437 11.827505 1.535093 14 C 3.026175 5.382613 7.027507 10.100887 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926489 2.578010 17 C 5.501463 3.710444 4.733528 12.223989 2.548253 18 C 1.377274 5.983637 7.747558 6.865744 4.441288 19 C 6.852740 5.238436 5.244935 14.224476 3.868080 20 C 6.836808 4.739312 5.279496 13.578415 3.844316 21 C 6.047567 2.198887 1.323798 12.256840 3.604879 22 C 2.314830 6.472389 7.941184 7.775519 4.816919 23 C 7.397401 5.390797 5.497436 14.498381 4.333290 24 C 2.453697 6.695433 8.589956 5.395712 5.549991 25 C 6.389804 1.323809 1.353345 11.708204 4.126834 26 C 3.743717 7.869927 9.652231 4.833087 6.837289 27 C 2.829703 6.504099 8.578957 4.834629 5.611652 28 C 4.878240 8.727375 10.575643 3.510892 7.936245 29 C 4.214943 7.513434 9.602108 3.512208 6.903746 30 C 5.072153 8.572634 10.557430 2.592130 7.970548 31 C 6.467045 9.703327 11.692486 1.163215 9.288006 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953903 2.732270 4.161703 9.445765 2.160033 34 H 4.058632 3.303134 3.920167 11.106500 2.194103 35 H 2.796800 5.288855 7.173233 9.317563 2.830947 36 H 4.063811 5.509395 6.984553 11.065735 2.767571 37 H 3.259724 6.386860 7.986839 10.144125 3.502147 38 H 3.784303 1.920953 4.054827 9.713921 1.934193 39 H 5.275004 3.556063 4.966227 11.523850 2.708455 40 H 7.583889 6.074435 5.800375 15.062706 4.730981 41 H 7.579307 5.315198 5.866280 13.989917 4.713850 42 H 6.400668 3.228130 2.152204 12.865280 4.014452 43 H 3.358708 7.332365 8.683292 7.747247 5.836505 44 H 7.092506 2.103195 2.149898 11.865623 4.960894 45 H 4.107475 8.278642 9.903442 5.634070 7.128749 46 H 2.448432 5.767226 7.925157 5.654349 4.831208 47 H 5.844943 9.673979 11.445090 3.492674 8.914867 48 H 4.844081 7.654288 9.803497 3.495211 7.231045 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584132 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567729 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573176 6.146399 26 C 6.171471 6.703848 8.343154 6.608399 4.731173 27 C 5.220690 5.820174 7.063425 5.376937 4.121370 28 C 7.362929 7.831451 9.446999 7.683557 5.978546 29 C 6.583096 7.086902 8.333325 6.649086 5.506991 30 C 7.545432 8.004258 9.448407 7.706628 6.308485 31 C 8.919913 9.326032 10.747599 9.012796 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879195 8.610632 6.916157 4.862342 46 H 4.567011 5.222709 6.218391 4.615548 3.712668 47 H 8.302760 8.732978 10.430686 8.659030 6.875661 48 H 7.045933 7.519699 8.582963 6.977679 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820054 4.534111 4.997553 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270600 9.173231 25 C 4.905292 4.346988 7.245186 5.578933 5.080779 26 C 9.131362 9.162629 2.511249 10.497062 10.527951 27 C 8.120316 7.586623 2.481812 9.422041 8.958022 28 C 10.327250 10.157322 3.780532 11.685495 11.535637 29 C 9.441331 8.755238 3.761825 10.726028 10.116299 30 C 10.472350 9.980838 4.273642 11.795672 11.354931 31 C 11.817827 11.198610 5.702537 13.126731 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142318 3.846124 37 H 4.537178 4.632409 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801581 7.094392 4.392809 5.368612 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538812 45 H 9.254310 9.553978 2.745192 10.622562 10.893551 46 H 7.358399 6.627600 2.668642 8.615048 7.987265 47 H 11.258209 11.187092 4.656342 12.625295 12.564217 48 H 9.781290 8.837853 4.629392 11.011246 10.165670 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073532 8.852810 0.000000 24 C 7.808005 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932284 0.000000 26 C 8.857073 3.028821 11.109149 1.403415 9.055292 27 C 7.962237 3.776222 9.767657 1.402980 7.730336 28 C 9.890764 4.412160 12.213932 2.425587 9.875008 29 C 9.095161 4.958602 11.002269 2.426154 8.670766 30 C 10.003733 5.219998 12.171353 2.803583 9.704523 31 C 11.227661 6.625271 13.442006 4.232498 10.778006 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645039 3.870572 34 H 2.647805 4.607902 5.110944 6.047223 4.137262 35 H 6.405303 4.866561 5.734298 4.896559 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621461 3.142204 39 H 4.691798 7.284384 3.373665 7.428690 4.286338 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781854 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943684 5.168473 8.197934 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223119 8.494810 1.081424 45 H 9.016642 2.732670 11.352779 2.165018 9.442263 46 H 7.353251 4.039888 8.862671 2.146716 7.014026 47 H 10.746637 5.072575 13.204202 3.408813 10.791523 48 H 9.416218 5.900276 11.155529 3.409577 8.763983 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727328 4.951741 6.827960 6.189586 7.032425 34 H 7.076073 6.504489 8.294662 7.811348 8.625108 35 H 6.233210 4.686436 7.173813 5.873116 7.024606 36 H 7.689881 6.364707 8.749180 7.605091 8.717520 37 H 6.515943 5.551621 7.614025 6.803204 7.744561 38 H 6.946681 5.273888 7.800530 6.349340 7.545200 39 H 8.816280 7.031300 9.703132 8.107494 9.392806 40 H 11.152205 10.244757 12.389579 11.576161 12.589717 41 H 11.226821 9.501254 12.161817 10.581838 11.873462 42 H 9.178221 8.513825 10.292399 9.702714 10.536496 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616586 8.142283 10.323983 8.960416 10.027108 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349520 3.256750 0.000000 34 H 9.986012 2.608694 1.779508 0.000000 35 H 8.266594 3.059483 4.256099 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776284 37 H 9.054069 2.475975 4.852740 4.878191 1.774342 38 H 8.712020 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311106 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806674 4.913065 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666828 5.390124 5.922848 44 H 11.003049 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921481 7.089549 6.700843 46 H 4.598290 5.573135 4.474302 6.004393 3.824945 47 H 2.675034 8.954895 7.711466 9.130708 8.194652 48 H 2.675932 8.049134 6.686513 8.339399 6.087640 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818030 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685721 43 H 6.815904 5.592981 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002532 6.731872 7.467790 9.319660 11.188633 46 H 5.531350 4.935358 4.372023 6.015890 9.490363 47 H 9.736085 8.529785 8.827681 10.759601 13.291319 48 H 7.849301 7.213647 6.441287 8.084042 11.919386 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816732 4.166479 9.292097 0.000000 45 H 11.664036 9.214918 2.259815 10.086313 0.000000 46 H 8.483745 7.969157 4.792887 7.401148 4.297256 47 H 13.212227 11.100667 4.707230 11.247429 2.453508 48 H 10.526891 10.113304 6.344818 8.934431 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890030427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1328 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2956. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2424 764. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000508 -0.000002599 -0.000001798 2 9 0.000000355 -0.000001880 -0.000000380 3 9 -0.000000235 0.000001221 0.000000260 4 8 -0.000000218 0.000001209 0.000000514 5 7 -0.000000046 -0.000000824 0.000002724 6 7 0.000000034 -0.000000245 -0.000001228 7 7 -0.000000016 0.000000333 0.000003052 8 7 0.000000106 -0.000001000 0.000004580 9 7 -0.000000342 0.000001892 -0.000000532 10 6 -0.000000027 0.000000054 0.000000163 11 6 0.000000100 -0.000000317 -0.000001316 12 6 0.000000198 -0.000001127 0.000001150 13 6 -0.000000086 0.000000377 0.000000196 14 6 -0.000000099 0.000000895 -0.000002314 15 6 0.000000229 -0.000000869 -0.000001406 16 6 0.000000097 -0.000000608 -0.000000087 17 6 -0.000000309 0.000001671 0.000000483 18 6 0.000000204 -0.000001009 -0.000001429 19 6 0.000000084 -0.000000352 -0.000000061 20 6 -0.000000388 0.000001973 0.000000501 21 6 0.000000134 -0.000001370 0.000003295 22 6 0.000000469 -0.000002354 -0.000001636 23 6 -0.000000175 0.000000945 0.000000261 24 6 0.000000129 -0.000000411 -0.000001201 25 6 -0.000000295 0.000000373 0.000004428 26 6 0.000000294 -0.000001137 -0.000001443 27 6 -0.000000153 0.000000941 -0.000000832 28 6 0.000000130 -0.000000538 -0.000001328 29 6 -0.000000207 0.000001528 -0.000000590 30 6 -0.000000099 0.000000795 -0.000000870 31 6 -0.000000287 0.000001389 -0.000000657 32 1 0.000000252 -0.000001100 -0.000001661 33 1 0.000000201 -0.000001197 0.000001194 34 1 0.000000346 -0.000002022 0.000000840 35 1 -0.000000257 0.000001687 -0.000002016 36 1 -0.000000173 0.000001303 -0.000002294 37 1 -0.000000016 0.000000584 -0.000003362 38 1 -0.000000288 0.000001323 0.000001522 39 1 -0.000000464 0.000002458 0.000000669 40 1 0.000000221 -0.000001151 -0.000000277 41 1 -0.000000569 0.000002986 0.000000728 42 1 0.000000390 -0.000002425 0.000003009 43 1 0.000000649 -0.000003170 -0.000001837 44 1 -0.000000315 0.000001027 0.000005137 45 1 0.000000441 -0.000002181 -0.000001788 46 1 -0.000000268 0.000001491 -0.000000601 47 1 0.000000237 -0.000001128 -0.000001475 48 1 -0.000000473 0.000002563 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005137 RMS 0.000001399 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 0.000000024 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= 1.82D-12 DEPred=-2.31D-11 R=-7.86D-02 Trust test=-7.86D-02 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-8.77229109D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71829 0.28171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 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0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 -0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 -0.00000 -0.00000 -0.00000 0.01134 D103 0.00403 0.00000 -0.00000 -0.00000 -0.00000 0.00403 D104 -3.13082 -0.00000 -0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00209 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.383196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571739 2 9 0 -3.568843 -1.114870 1.743982 3 9 0 -7.012118 -1.112373 -1.424078 4 8 0 -0.871095 0.270611 -1.266943 5 7 0 -2.118245 2.042417 0.710881 6 7 0 1.546817 -1.022799 0.238438 7 7 0 -1.809858 2.736459 -0.406739 8 7 0 -3.471557 3.764277 0.718451 9 7 0 8.643704 0.965870 -1.664660 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262968 12 6 0 -1.428082 0.804229 1.013340 13 6 0 -3.036805 -0.461679 -0.473976 14 6 0 -0.805900 -2.525825 -0.929194 15 6 0 0.475537 -1.388871 0.874222 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518007 -0.261957 -1.770235 18 6 0 2.648907 -0.973436 1.062965 19 6 0 -5.305006 -1.120569 0.183589 20 6 0 -4.850696 -0.475123 -2.109715 21 6 0 -3.110343 2.667029 1.364990 22 6 0 2.401548 -1.319449 2.369135 23 6 0 -5.723648 -0.901298 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756996 -0.358234 26 6 0 5.123770 -0.594168 1.256824 27 6 0 4.009815 -0.135930 -0.835957 28 6 0 6.332512 -0.201114 0.706606 29 6 0 5.213780 0.258837 -1.397574 30 6 0 6.385037 0.229463 -0.627710 31 6 0 7.630009 0.635302 -1.199669 32 1 0 -1.532180 -2.011897 1.029110 33 1 0 -0.368556 1.026912 1.163418 34 1 0 -1.846968 0.412237 1.940027 35 1 0 -0.149325 -2.116086 -1.698030 36 1 0 -1.796410 -2.689596 -1.361304 37 1 0 -0.407165 -3.491254 -0.606829 38 1 0 -1.060916 1.227211 -1.329408 39 1 0 -2.812355 0.062965 -2.526413 40 1 0 -5.990989 -1.455110 0.952549 41 1 0 -5.211082 -0.316734 -3.119859 42 1 0 -3.525294 2.297374 2.292392 43 1 0 3.084629 -1.357241 3.205625 44 1 0 -2.664886 4.518217 -1.126248 45 1 0 5.105342 -0.931668 2.287819 46 1 0 3.098890 -0.115120 -1.423491 47 1 0 7.238914 -0.227630 1.301970 48 1 0 5.253820 0.591367 -2.429468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082216 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801191 7 N 5.938622 4.748932 6.550724 2.775182 1.351247 8 N 7.163054 4.986707 6.395914 4.786428 2.190048 9 N 9.353604 12.848915 15.794990 9.548453 11.073468 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828396 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195811 6.602815 25 C 7.080383 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561680 7.726345 27 C 4.975406 8.065387 11.080719 4.916738 6.685135 28 C 6.079799 9.997396 13.544348 7.483941 8.743498 29 C 6.293331 9.428198 12.302581 6.086289 7.834879 30 C 6.767833 10.320459 13.487715 7.284350 8.796842 31 C 8.192769 11.710784 14.747766 8.509188 10.032877 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594454 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941211 2.530437 5.193520 36 H 4.784081 3.906927 5.449328 3.102891 5.175855 37 H 3.818354 4.601056 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456307 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014277 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693147 12.674528 7.056883 7.969449 46 H 4.904955 7.449231 10.160068 3.991751 6.035645 47 H 6.779533 10.853119 14.536369 8.521726 9.646706 48 H 7.116723 9.907992 12.424442 6.242510 8.143382 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676812 12.660562 0.000000 10 C 3.230504 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422988 1.547222 13 C 4.672471 3.426077 4.412436 11.827507 1.535093 14 C 3.026174 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578010 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244934 14.224478 3.868080 20 C 6.836809 4.739312 5.279494 13.578415 3.844316 21 C 6.047569 2.198887 1.323798 12.256848 3.604879 22 C 2.314830 6.472388 7.941183 7.775519 4.816918 23 C 7.397401 5.390797 5.497434 14.498382 4.333290 24 C 2.453697 6.695435 8.589960 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708214 4.126834 26 C 3.743718 7.869925 9.652229 4.833087 6.837288 27 C 2.829703 6.504110 8.578970 4.834629 5.611656 28 C 4.878240 8.727375 10.575644 3.510892 7.936245 29 C 4.214943 7.513445 9.602122 3.512208 6.903750 30 C 5.072153 8.572640 10.557438 2.592130 7.970550 31 C 6.467045 9.703334 11.692495 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445770 2.160033 34 H 4.058634 3.303134 3.920167 11.106505 2.194103 35 H 2.796799 5.288855 7.173233 9.317560 2.830947 36 H 4.063810 5.509396 6.984552 11.065732 2.767571 37 H 3.259723 6.386860 7.986838 10.144121 3.502147 38 H 3.784304 1.920953 4.054827 9.713925 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074435 5.800374 15.062708 4.730981 41 H 7.579307 5.315198 5.866278 13.989917 4.713850 42 H 6.400671 3.228130 2.152204 12.865289 4.014451 43 H 3.358708 7.332363 8.683291 7.747247 5.836505 44 H 7.092508 2.103195 2.149898 11.865633 4.960894 45 H 4.107476 8.278634 9.903434 5.634070 7.128747 46 H 2.448431 5.767243 7.925176 5.654349 4.831214 47 H 5.844943 9.673975 11.445087 3.492674 8.914866 48 H 4.844081 7.654306 9.803517 3.495211 7.231051 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171471 6.703846 8.343154 6.608401 4.731174 27 C 5.220689 5.820182 7.063427 5.376933 4.121370 28 C 7.362929 7.831451 9.446999 7.683558 5.978547 29 C 6.583096 7.086910 8.333327 6.649081 5.506991 30 C 7.545432 8.004263 9.448408 7.706626 6.308485 31 C 8.919913 9.326036 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499115 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879190 8.610631 6.916161 4.862343 46 H 4.567010 5.222722 6.218395 4.615541 3.712668 47 H 8.302761 8.732976 10.430685 8.659032 6.875661 48 H 7.045932 7.519710 8.582967 6.977673 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270601 9.173231 25 C 4.905291 4.346987 7.245188 5.578932 5.080778 26 C 9.131362 9.162629 2.511249 10.497062 10.527950 27 C 8.120319 7.586625 2.481812 9.422043 8.958023 28 C 10.327250 10.157322 3.780532 11.685495 11.535636 29 C 9.441333 8.755240 3.761825 10.726030 10.116300 30 C 10.472352 9.980838 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126732 12.563010 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471772 5.749704 34 H 2.893094 4.124676 4.785625 4.170444 5.119590 35 H 4.558650 3.845910 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801580 7.094395 4.392808 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362532 5.538811 45 H 9.254309 9.553976 2.745193 10.622561 10.893550 46 H 7.358402 6.627603 2.668642 8.615051 7.987267 47 H 11.258208 11.187090 4.656342 12.625295 12.564216 48 H 9.781293 8.837856 4.629392 11.011249 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808009 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631884 7.932287 0.000000 26 C 8.857071 3.028821 11.109148 1.403415 9.055290 27 C 7.962248 3.776222 9.767658 1.402980 7.730348 28 C 9.890765 4.412160 12.213931 2.425587 9.875008 29 C 9.095173 4.958602 11.002270 2.426154 8.670780 30 C 10.003740 5.219999 12.171354 2.803583 9.704530 31 C 11.227669 6.625271 13.442007 4.232497 10.778015 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645042 3.870572 34 H 2.647805 4.607901 5.110944 6.047226 4.137262 35 H 6.405303 4.866561 5.734297 4.896558 6.523021 36 H 6.152440 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428690 4.286337 40 H 5.045816 8.512333 2.162479 9.984709 6.327349 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197938 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223119 8.494814 1.081424 45 H 9.016635 2.732670 11.352778 2.165018 9.442254 46 H 7.353268 4.039889 8.862673 2.146716 7.014045 47 H 10.746634 5.072575 13.204201 3.408813 10.791519 48 H 9.416236 5.900276 11.155531 3.409577 8.764003 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727326 4.951751 6.827960 6.189596 7.032430 34 H 7.076072 6.504497 8.294662 7.811355 8.625113 35 H 6.233212 4.686431 7.173814 5.873111 7.024605 36 H 7.689883 6.364703 8.749181 7.605086 8.717519 37 H 6.515946 5.551613 7.614026 6.803197 7.744558 38 H 6.946679 5.273894 7.800529 6.349347 7.545203 39 H 8.816279 7.031302 9.703131 8.107496 9.392806 40 H 11.152205 10.244758 12.389580 11.576163 12.589719 41 H 11.226820 9.501255 12.161816 10.581838 11.873462 42 H 9.178219 8.513836 10.292400 9.702726 10.536503 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616583 8.142296 10.323982 8.960430 10.027115 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349526 3.256750 0.000000 34 H 9.986017 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054065 2.475975 4.852740 4.878191 1.774342 38 H 8.712024 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798434 6.603174 6.119731 5.557036 42 H 11.806682 4.913064 3.585198 2.548466 6.840999 43 H 6.636062 5.145942 4.666827 5.390124 5.922849 44 H 11.003057 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921475 7.089545 6.700848 46 H 4.598289 5.573134 4.474318 6.004404 3.824936 47 H 2.675034 8.954896 7.711464 9.130706 8.194654 48 H 2.675931 8.049133 6.686527 8.339409 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946955 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509528 5.359267 4.685719 43 H 6.815904 5.592982 6.665692 8.345518 9.351619 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002536 6.731879 7.467785 9.319659 11.188632 46 H 5.531343 4.935346 4.372035 6.015893 9.490366 47 H 9.736087 8.529788 8.827678 10.759599 13.291319 48 H 7.849295 7.213637 6.441297 8.084045 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816730 4.166479 9.292096 0.000000 45 H 11.664035 9.214912 2.259814 10.086304 0.000000 46 H 8.483746 7.969173 4.792888 7.401168 4.297256 47 H 13.212226 11.100665 4.707229 11.247425 2.453508 48 H 10.526892 10.113320 6.344819 8.934452 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889476069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1624 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3218 2898. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002601 -0.000001786 2 9 0.000000356 -0.000001880 -0.000000373 3 9 -0.000000228 0.000001222 0.000000266 4 8 -0.000000240 0.000001230 0.000000520 5 7 0.000000041 -0.000000791 0.000002577 6 7 0.000000099 -0.000000216 -0.000001227 7 7 -0.000000123 0.000000334 0.000003146 8 7 0.000000036 -0.000000867 0.000004557 9 7 -0.000000364 0.000001893 -0.000000521 10 6 -0.000000016 0.000000077 0.000000158 11 6 0.000000087 -0.000000312 -0.000001335 12 6 0.000000174 -0.000001088 0.000001161 13 6 -0.000000072 0.000000375 0.000000178 14 6 -0.000000100 0.000000891 -0.000002314 15 6 0.000000206 -0.000000889 -0.000001385 16 6 0.000000102 -0.000000609 -0.000000080 17 6 -0.000000314 0.000001668 0.000000480 18 6 0.000000211 -0.000001017 -0.000001402 19 6 0.000000076 -0.000000352 -0.000000054 20 6 -0.000000380 0.000001971 0.000000508 21 6 0.000000174 -0.000001467 0.000003347 22 6 0.000000486 -0.000002344 -0.000001688 23 6 -0.000000184 0.000000952 0.000000233 24 6 0.000000118 -0.000000416 -0.000001200 25 6 -0.000000179 0.000000270 0.000004385 26 6 0.000000216 -0.000001159 -0.000001458 27 6 -0.000000177 0.000000925 -0.000000768 28 6 0.000000120 -0.000000594 -0.000001192 29 6 -0.000000348 0.000001537 -0.000000657 30 6 -0.000000168 0.000000777 -0.000000841 31 6 -0.000000059 0.000001458 -0.000000761 32 1 0.000000248 -0.000001104 -0.000001656 33 1 0.000000190 -0.000001205 0.000001194 34 1 0.000000347 -0.000002031 0.000000847 35 1 -0.000000254 0.000001690 -0.000002017 36 1 -0.000000175 0.000001303 -0.000002294 37 1 -0.000000014 0.000000580 -0.000003359 38 1 -0.000000281 0.000001297 0.000001525 39 1 -0.000000467 0.000002450 0.000000673 40 1 0.000000216 -0.000001149 -0.000000273 41 1 -0.000000567 0.000002983 0.000000732 42 1 0.000000366 -0.000002431 0.000003052 43 1 0.000000630 -0.000003173 -0.000001854 44 1 -0.000000330 0.000001040 0.000005141 45 1 0.000000455 -0.000002191 -0.000001806 46 1 -0.000000252 0.000001507 -0.000000597 47 1 0.000000272 -0.000001136 -0.000001478 48 1 -0.000000456 0.000002591 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001399 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 0.000000016 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= 1.27D-11 DEPred=-2.38D-12 R=-5.34D+00 Trust test=-5.34D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.55338951D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11229 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 0.00000 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0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.682162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718975 2.571739 2 9 0 -3.568842 -1.114861 1.743986 3 9 0 -7.012121 -1.112370 -1.424069 4 8 0 -0.871095 0.270600 -1.266949 5 7 0 -2.118236 2.042418 0.710870 6 7 0 1.546815 -1.022801 0.238439 7 7 0 -1.809850 2.736453 -0.406753 8 7 0 -3.471540 3.764283 0.718438 9 7 0 8.643696 0.965896 -1.664651 10 6 0 -1.558201 -0.216474 -0.142145 11 6 0 -0.888706 -1.568581 0.262970 12 6 0 -1.428076 0.804229 1.013333 13 6 0 -3.036806 -0.461682 -0.473975 14 6 0 -0.805904 -2.525834 -0.929189 15 6 0 0.475535 -1.388877 0.874223 16 6 0 -3.968699 -0.894935 0.470493 17 6 0 -3.518009 -0.261965 -1.770235 18 6 0 2.648905 -0.973440 1.062966 19 6 0 -5.305008 -1.120563 0.183596 20 6 0 -4.850699 -0.475129 -2.109712 21 6 0 -3.110329 2.667037 1.364980 22 6 0 2.401548 -1.319459 2.369135 23 6 0 -5.723651 -0.901297 -1.120640 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651642 3.756995 -0.358250 26 6 0 5.123771 -0.594192 1.256818 27 6 0 4.009806 -0.135901 -0.835946 28 6 0 6.332512 -0.201132 0.706602 29 6 0 5.213770 0.258873 -1.397561 30 6 0 6.385031 0.229476 -0.627704 31 6 0 7.630002 0.635322 -1.199662 32 1 0 -1.532183 -2.011898 1.029113 33 1 0 -0.368549 1.026908 1.163409 34 1 0 -1.846962 0.412241 1.940022 35 1 0 -0.149328 -2.116099 -1.698026 36 1 0 -1.796414 -2.689604 -1.361298 37 1 0 -0.407171 -3.491263 -0.606820 38 1 0 -1.060914 1.227200 -1.329417 39 1 0 -2.812357 0.062952 -2.526415 40 1 0 -5.990991 -1.455098 0.952558 41 1 0 -5.211086 -0.316744 -3.119856 42 1 0 -3.525278 2.297387 2.292385 43 1 0 3.084629 -1.357252 3.205624 44 1 0 -2.664871 4.518213 -1.126267 45 1 0 5.105347 -0.931718 2.287804 46 1 0 3.098878 -0.115073 -1.423474 47 1 0 7.238918 -0.227666 1.301960 48 1 0 5.253805 0.591427 -2.429448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617030 4.273531 6.296784 0.000000 5 N 5.082223 3.624913 6.201674 2.933678 0.000000 6 N 2.562475 5.333394 8.719366 3.128157 4.801182 7 N 5.938630 4.748932 6.550725 2.775181 1.351247 8 N 7.163061 4.986709 6.395920 4.786429 2.190048 9 N 9.353603 12.848908 15.794989 9.548448 11.073445 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678668 2.966418 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914542 4.095185 6.384349 2.817512 5.028015 15 C 1.750722 4.145910 7.837321 3.025210 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256530 9.976976 4.400743 5.651991 19 C 6.534990 2.334336 2.344971 4.868161 4.520838 20 C 7.403646 4.111375 2.355404 4.135651 4.664770 21 C 5.965216 3.828398 6.106283 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143888 5.872010 23 C 7.496052 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634910 11.136475 5.195810 6.602804 25 C 7.080391 5.384759 6.622723 4.018835 2.089812 26 C 4.705028 8.721809 12.439274 6.561683 7.726347 27 C 4.975406 8.065378 11.080716 4.916727 6.685104 28 C 6.079799 9.997394 13.544348 7.483943 8.743494 29 C 6.293330 9.428189 12.302578 6.086278 7.834847 30 C 6.767832 10.320453 13.487714 7.284345 8.796822 31 C 8.192769 11.710778 14.747764 8.509183 10.032855 32 H 2.768924 2.337456 6.070994 3.304351 4.108797 33 H 3.281925 3.894370 7.443695 2.594455 2.073030 34 H 3.417233 2.309836 6.349836 3.355151 2.059583 35 H 4.381172 4.954090 6.941214 2.530436 5.193519 36 H 4.784079 3.906931 5.449331 3.102889 5.175856 37 H 3.818348 4.601059 7.067700 3.847415 5.940174 38 H 5.212762 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323331 3.857473 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755392 5.459471 42 H 5.871477 3.456309 6.131602 4.880718 2.132127 43 H 2.447494 6.816438 11.110283 6.188826 6.697116 44 H 8.014284 6.386473 7.119742 4.612986 3.131045 45 H 4.436513 8.693149 12.674528 7.056890 7.969464 46 H 4.904954 7.449219 10.160064 3.991732 6.035600 47 H 6.779533 10.853119 14.536370 8.521730 9.646709 48 H 7.116723 9.907980 12.424438 6.242494 8.143338 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952011 2.254707 0.000000 9 N 7.611990 10.676788 12.660530 0.000000 10 C 3.230500 2.975420 4.499767 10.382424 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576098 2.428145 3.608965 10.422971 1.547222 13 C 4.672469 3.426077 4.412440 11.827502 1.535093 14 C 3.026178 5.382612 7.027508 10.100892 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314762 4.692223 12.926486 2.578010 17 C 5.501462 3.710445 4.733532 12.223987 2.548253 18 C 1.377274 5.983634 7.747553 6.865744 4.441287 19 C 6.852739 5.238436 5.244938 14.224474 3.868080 20 C 6.836808 4.739313 5.279501 13.578414 3.844315 21 C 6.047560 2.198887 1.323798 12.256820 3.604880 22 C 2.314830 6.472392 7.941184 7.775518 4.816920 23 C 7.397400 5.390797 5.497440 14.498379 4.333290 24 C 2.453697 6.695425 8.589946 5.395712 5.549988 25 C 6.389798 1.323809 1.353345 11.708184 4.126835 26 C 3.743717 7.869928 9.652230 4.833087 6.837289 27 C 2.829704 6.504077 8.578933 4.834629 5.611645 28 C 4.878239 8.727373 10.575637 3.510892 7.936244 29 C 4.214943 7.513411 9.602081 3.512208 6.903739 30 C 5.072153 8.572621 10.557412 2.592131 7.970544 31 C 6.467045 9.703312 11.692465 1.163215 9.288001 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953895 2.732270 4.161703 9.445751 2.160033 34 H 4.058626 3.303134 3.920167 11.106489 2.194103 35 H 2.796801 5.288854 7.173234 9.317568 2.830948 36 H 4.063812 5.509395 6.984555 11.065740 2.767571 37 H 3.259728 6.386860 7.986840 10.144134 3.502147 38 H 3.784300 1.920953 4.054827 9.713913 1.934193 39 H 5.275003 3.556064 4.966231 11.523848 2.708455 40 H 7.583888 6.074435 5.800378 15.062704 4.730982 41 H 7.579306 5.315199 5.866285 13.989916 4.713850 42 H 6.400661 3.228130 2.152204 12.865261 4.014452 43 H 3.358708 7.332368 8.683293 7.747246 5.836507 44 H 7.092500 2.103195 2.149898 11.865602 4.960895 45 H 4.107474 8.278652 9.903451 5.634071 7.128752 46 H 2.448433 5.767194 7.925123 5.654349 4.831197 47 H 5.844943 9.673981 11.445090 3.492674 8.914868 48 H 4.844082 7.654257 9.803461 3.495211 7.231036 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823900 4.489788 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447960 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629882 6.126948 5.435964 22 C 3.914558 4.584132 6.196350 4.756262 2.439078 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940820 5.567722 7.048562 5.332427 3.584192 25 C 5.644077 3.478100 4.237803 6.573177 6.146399 26 C 6.171470 6.703847 8.343154 6.608397 4.731173 27 C 5.220690 5.820158 7.063420 5.376946 4.121371 28 C 7.362929 7.831448 9.446998 7.683557 5.978546 29 C 6.583097 7.086886 8.333319 6.649094 5.506991 30 C 7.545432 8.004248 9.448404 7.706632 6.308485 31 C 8.919913 9.326020 10.747596 9.012801 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126331 35 H 2.166094 4.185090 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442557 37 H 2.164513 4.703019 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872408 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618947 6.467340 41 H 5.629704 5.714105 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937489 6.406012 5.621942 43 H 4.948865 5.462842 7.198157 5.796422 3.499114 44 H 6.491055 4.461079 5.036186 7.287880 6.982680 45 H 6.358791 6.879201 8.610634 6.916151 4.862341 46 H 4.567012 5.222687 6.218384 4.615562 3.712669 47 H 8.302760 8.732978 10.430686 8.659028 6.875661 48 H 7.045934 7.519678 8.582956 6.977691 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823785 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771544 4.309852 6.820048 4.534114 4.997557 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804681 1.470268 9.270599 9.173230 25 C 4.905293 4.346991 7.245182 5.578935 5.080782 26 C 9.131362 9.162630 2.511249 10.497061 10.527951 27 C 8.120312 7.586619 2.481812 9.422037 8.958019 28 C 10.327249 10.157322 3.780532 11.685494 11.535637 29 C 9.441326 8.755234 3.761825 10.726024 10.116296 30 C 10.472347 9.980836 4.273641 11.795669 11.354930 31 C 11.817824 11.198608 5.702537 13.126729 12.563008 32 H 2.737932 3.852547 4.308252 3.967819 4.819380 33 H 4.139407 4.492945 3.621673 5.471772 5.749704 34 H 2.893094 4.124677 4.785619 4.170444 5.119591 35 H 4.558653 3.845912 4.093757 5.577870 4.996515 36 H 3.360821 3.004089 5.346319 4.142320 3.846125 37 H 4.537180 4.632408 4.297350 5.498525 5.576799 38 H 4.024717 2.906759 4.932450 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702274 4.801585 7.094386 4.392813 5.368616 43 H 7.579190 8.339884 2.219944 8.920465 9.591682 44 H 5.792389 4.898228 7.949038 6.362535 5.538815 45 H 9.254312 9.553979 2.745192 10.622563 10.893552 46 H 7.358392 6.627595 2.668642 8.615043 7.987260 47 H 11.258209 11.187092 4.656342 12.625295 12.564218 48 H 9.781284 8.837848 4.629392 11.011241 10.165666 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073535 8.852810 0.000000 24 C 7.807995 2.539193 9.807578 0.000000 25 C 2.089958 7.664446 5.631888 7.932275 0.000000 26 C 8.857071 3.028821 11.109149 1.403415 9.055292 27 C 7.962214 3.776221 9.767654 1.402980 7.730312 28 C 9.890758 4.412160 12.213931 2.425587 9.875004 29 C 9.095136 4.958601 11.002266 2.426154 8.670740 30 C 10.003717 5.219998 12.171352 2.803583 9.704506 31 C 11.227642 6.625270 13.442004 4.232498 10.777987 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825265 6.132860 4.645030 3.870572 34 H 2.647806 4.607901 5.110944 6.047216 4.137263 35 H 6.405304 4.866559 5.734300 4.896560 6.523021 36 H 6.152444 5.780684 4.321938 6.396365 6.579982 37 H 7.008545 4.632703 5.936067 5.357785 7.591882 38 H 3.678724 5.670397 5.129834 5.621457 3.142204 39 H 4.691801 7.284385 3.373665 7.428690 4.286341 40 H 5.045820 8.512332 2.162479 9.984707 6.327352 41 H 5.781858 9.438572 2.145062 9.846775 5.547303 42 H 1.081159 6.943683 5.168477 8.197924 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471217 44 H 3.135538 8.483210 6.223122 8.494802 1.081424 45 H 9.016650 2.732670 11.352780 2.165017 9.442272 46 H 7.353220 4.039888 8.862667 2.146716 7.013992 47 H 10.746636 5.072576 13.204202 3.408813 10.791524 48 H 9.416187 5.900275 11.155525 3.409577 8.763947 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140966 8.076901 7.520175 8.393514 33 H 5.727327 4.951721 6.827956 6.189567 7.032413 34 H 7.076071 6.504474 8.294658 7.811332 8.625098 35 H 6.233208 4.686445 7.173813 5.873124 7.024610 36 H 7.689879 6.364714 8.749180 7.605098 8.717524 37 H 6.515941 5.551634 7.614025 6.803218 7.744568 38 H 6.946683 5.273875 7.800529 6.349327 7.545193 39 H 8.816281 7.031297 9.703132 8.107491 9.392804 40 H 11.152204 10.244753 12.389578 11.576157 12.589715 41 H 11.226821 9.501252 12.161817 10.581836 11.873461 42 H 9.178218 8.513803 10.292392 9.702691 10.536480 43 H 2.922020 4.322261 4.257989 5.323008 5.301392 44 H 9.616586 8.142259 10.323979 8.960389 10.027091 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349507 3.256750 0.000000 34 H 9.986001 2.608695 1.779508 0.000000 35 H 8.266599 3.059483 4.256097 4.744456 0.000000 36 H 9.996928 2.498634 4.714383 4.530200 1.776284 37 H 9.054077 2.475975 4.852739 4.878190 1.774342 38 H 8.712013 4.034416 2.594931 3.459951 3.484897 39 H 10.541856 4.311105 4.529482 4.582908 3.539239 40 H 13.947521 4.494091 6.149525 4.651346 6.448840 41 H 13.018721 5.798432 6.603175 6.119732 5.557038 42 H 11.806656 4.913066 3.585197 2.548467 6.841000 43 H 6.636061 5.145942 4.666830 5.390124 5.922847 44 H 11.003029 6.969289 4.764968 5.189423 7.118214 45 H 4.581693 6.841630 5.921488 7.089554 6.700837 46 H 4.598290 5.573137 4.474275 6.004372 3.824961 47 H 2.675034 8.954895 7.711466 9.130707 8.194649 48 H 2.675932 8.049135 6.686489 8.339380 6.087653 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946960 6.144645 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419381 7.185850 4.509528 5.359271 4.685725 43 H 6.815902 5.592978 6.665697 8.345519 9.351618 44 H 7.263751 8.337789 3.666704 4.672421 7.145980 45 H 8.002526 6.731863 7.467797 9.319662 11.188634 46 H 5.531361 4.935378 4.372003 6.015884 9.490358 47 H 9.736083 8.529782 8.827683 10.759602 13.291319 48 H 7.849312 7.213666 6.441269 8.084037 11.919382 41 42 43 44 45 41 H 0.000000 42 H 6.242434 0.000000 43 H 10.483952 7.607974 0.000000 44 H 5.816735 4.166479 9.292100 0.000000 45 H 11.664037 9.214924 2.259817 10.086323 0.000000 46 H 8.483742 7.969128 4.792886 7.401113 4.297256 47 H 13.212228 11.100665 4.707230 11.247431 2.453508 48 H 10.526888 10.113274 6.344817 8.934392 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891627552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000002712 -0.000001863 2 9 0.000000369 -0.000001869 -0.000000379 3 9 -0.000000264 0.000001221 0.000000253 4 8 -0.000000182 0.000001266 0.000000490 5 7 0.000000031 -0.000000677 0.000002459 6 7 0.000000045 -0.000000388 -0.000001192 7 7 -0.000000007 0.000000380 0.000003154 8 7 0.000000098 -0.000000827 0.000004552 9 7 -0.000000340 0.000001900 -0.000000538 10 6 -0.000000022 0.000000051 0.000000208 11 6 0.000000104 -0.000000297 -0.000001327 12 6 0.000000181 -0.000001099 0.000001106 13 6 -0.000000098 0.000000381 0.000000159 14 6 -0.000000120 0.000000876 -0.000002321 15 6 0.000000171 -0.000000706 -0.000001384 16 6 0.000000150 -0.000000636 -0.000000032 17 6 -0.000000335 0.000001688 0.000000456 18 6 0.000000247 -0.000000999 -0.000001344 19 6 -0.000000011 -0.000000348 -0.000000125 20 6 -0.000000418 0.000001953 0.000000521 21 6 0.000000111 -0.000001499 0.000003371 22 6 0.000000480 -0.000002264 -0.000001648 23 6 -0.000000092 0.000000958 0.000000257 24 6 0.000000101 -0.000000428 -0.000001233 25 6 -0.000000230 0.000000081 0.000004434 26 6 0.000000320 -0.000001112 -0.000001487 27 6 -0.000000131 0.000000941 -0.000000827 28 6 0.000000100 -0.000000521 -0.000001402 29 6 -0.000000146 0.000001518 -0.000000505 30 6 -0.000000055 0.000000809 -0.000000902 31 6 -0.000000403 0.000001342 -0.000000600 32 1 0.000000256 -0.000001137 -0.000001649 33 1 0.000000174 -0.000001199 0.000001193 34 1 0.000000317 -0.000002020 0.000000867 35 1 -0.000000255 0.000001694 -0.000002009 36 1 -0.000000179 0.000001303 -0.000002293 37 1 -0.000000016 0.000000577 -0.000003369 38 1 -0.000000274 0.000001333 0.000001489 39 1 -0.000000463 0.000002454 0.000000689 40 1 0.000000241 -0.000001155 -0.000000256 41 1 -0.000000565 0.000002986 0.000000744 42 1 0.000000322 -0.000002421 0.000003107 43 1 0.000000646 -0.000003161 -0.000001857 44 1 -0.000000331 0.000001029 0.000005159 45 1 0.000000444 -0.000002180 -0.000001765 46 1 -0.000000260 0.000001484 -0.000000609 47 1 0.000000227 -0.000001123 -0.000001472 48 1 -0.000000478 0.000002550 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005159 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000039 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -3.18D-11 DEPred=-1.68D-12 R= 1.89D+01 Trust test= 1.89D+01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.99198713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 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 0.000445 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.529964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718926 2.571740 2 9 0 -3.568844 -1.114896 1.743967 3 9 0 -7.012106 -1.112384 -1.424107 4 8 0 -0.871093 0.270647 -1.266925 5 7 0 -2.118276 2.042417 0.710913 6 7 0 1.546827 -1.022793 0.238433 7 7 0 -1.809887 2.736476 -0.406695 8 7 0 -3.471614 3.764255 0.718492 9 7 0 8.643732 0.965786 -1.664689 10 6 0 -1.558203 -0.216453 -0.142135 11 6 0 -0.888696 -1.568559 0.262962 12 6 0 -1.428100 0.804233 1.013361 13 6 0 -3.036803 -0.461671 -0.473980 14 6 0 -0.805887 -2.525796 -0.929209 15 6 0 0.475544 -1.388851 0.874218 16 6 0 -3.968696 -0.894952 0.470475 17 6 0 -3.518002 -0.261934 -1.770238 18 6 0 2.648914 -0.973419 1.062963 19 6 0 -5.305001 -1.120589 0.183566 20 6 0 -4.850687 -0.475107 -2.109726 21 6 0 -3.110390 2.667004 1.365020 22 6 0 2.401550 -1.319412 2.369138 23 6 0 -5.723640 -0.901303 -1.120667 24 6 0 3.943681 -0.566211 0.497768 25 6 0 -2.651702 3.756999 -0.358185 26 6 0 5.123768 -0.594101 1.256841 27 6 0 4.009844 -0.136016 -0.835989 28 6 0 6.332515 -0.201069 0.706617 29 6 0 5.213813 0.258729 -1.397612 30 6 0 6.385057 0.229420 -0.627726 31 6 0 7.630034 0.635236 -1.199692 32 1 0 -1.532169 -2.011893 1.029100 33 1 0 -0.368578 1.026926 1.163448 34 1 0 -1.846987 0.412225 1.940041 35 1 0 -0.149315 -2.116044 -1.698042 36 1 0 -1.796396 -2.689569 -1.361320 37 1 0 -0.407145 -3.491225 -0.606855 38 1 0 -1.060923 1.227246 -1.329381 39 1 0 -2.812349 0.063006 -2.526408 40 1 0 -5.990984 -1.455147 0.952519 41 1 0 -5.211070 -0.316705 -3.119869 42 1 0 -3.525345 2.297332 2.292414 43 1 0 3.084628 -1.357199 3.205630 44 1 0 -2.664936 4.518230 -1.126189 45 1 0 5.105327 -0.931528 2.287859 46 1 0 3.098928 -0.115256 -1.423540 47 1 0 7.238907 -0.227533 1.301999 48 1 0 5.253865 0.591192 -2.429527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617010 4.273531 6.296787 0.000000 5 N 5.082193 3.624910 6.201665 2.933679 0.000000 6 N 2.562474 5.333405 8.719370 3.128167 4.801222 7 N 5.938598 4.748931 6.550720 2.775184 1.351247 8 N 7.163032 4.986699 6.395891 4.786427 2.190047 9 N 9.353605 12.848938 15.794997 9.548473 11.073546 10 C 3.865663 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678641 2.966417 6.387158 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419784 2.918581 14 C 3.914557 4.095173 6.384341 2.817517 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304435 16 C 5.229345 1.352789 3.591526 3.737958 3.479943 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256540 9.976980 4.400742 5.652017 19 C 6.534989 2.334336 2.344971 4.868163 4.520832 20 C 7.403643 4.111375 2.355404 4.135654 4.664761 21 C 5.965188 3.828388 6.106259 4.205248 1.342482 22 C 1.712683 6.006519 10.151280 5.143873 5.872003 23 C 7.496050 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634927 11.136480 5.195818 6.602855 25 C 7.080359 5.384753 6.622704 4.018834 2.089810 26 C 4.705029 8.721814 12.439274 6.561673 7.726349 27 C 4.975407 8.065413 11.080729 4.916769 6.685232 28 C 6.079800 9.997405 13.544349 7.483940 8.743519 29 C 6.293332 9.428225 12.302591 6.086321 7.834982 30 C 6.767834 10.320478 13.487722 7.284366 8.796908 31 C 8.192771 11.710805 14.747773 8.509207 10.032951 32 H 2.768926 2.337452 6.071001 3.304352 4.108794 33 H 3.281892 3.894369 7.443692 2.594454 2.073030 34 H 3.417210 2.309835 6.349833 3.355152 2.059582 35 H 4.381185 4.954079 6.941201 2.530439 5.193522 36 H 4.784091 3.906913 5.449320 3.102898 5.175851 37 H 3.818375 4.601048 7.067694 3.847418 5.940174 38 H 5.212737 4.606601 6.395266 0.977250 2.438298 39 H 6.468842 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223906 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871454 3.456297 6.131573 4.880717 2.132129 43 H 2.447494 6.816441 11.110285 6.188809 6.697104 44 H 8.014252 6.386467 7.119723 4.612986 3.131044 45 H 4.436514 8.693141 12.674525 7.056863 7.969413 46 H 4.904956 7.449266 10.160083 3.991806 6.035781 47 H 6.779534 10.853121 14.536368 8.521717 9.646706 48 H 7.116724 9.908027 12.424455 6.242556 8.143518 6 7 8 9 10 6 N 0.000000 7 N 5.080928 0.000000 8 N 6.952053 2.254708 0.000000 9 N 7.611989 10.676893 12.660671 0.000000 10 C 3.230516 2.975421 4.499761 10.382454 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576134 2.428144 3.608964 10.423045 1.547222 13 C 4.672479 3.426076 4.412425 11.827524 1.535093 14 C 3.026164 5.382615 7.027500 10.100860 2.553141 15 C 1.298411 4.886948 6.492980 8.871847 2.558050 16 C 5.521883 4.314761 4.692208 12.926509 2.578009 17 C 5.501469 3.710440 4.733511 12.224001 2.548253 18 C 1.377274 5.983655 7.747584 6.865744 4.441294 19 C 6.852746 5.238434 5.244917 14.224492 3.868079 20 C 6.836812 4.739309 5.279474 13.578423 3.844316 21 C 6.047601 2.198888 1.323797 12.256944 3.604875 22 C 2.314830 6.472378 7.941180 7.775521 4.816913 23 C 7.397405 5.390793 5.497413 14.498391 4.333290 24 C 2.453697 6.695472 8.590009 5.395712 5.550004 25 C 6.389837 1.323809 1.353345 11.708315 4.126831 26 C 3.743720 7.869922 9.652237 4.833087 6.837288 27 C 2.829700 6.504212 8.579087 4.834629 5.611689 28 C 4.878241 8.727391 10.575674 3.510892 7.936250 29 C 4.214941 7.513555 9.602252 3.512208 6.903784 30 C 5.072153 8.572707 10.557524 2.592130 7.970570 31 C 6.467044 9.703410 11.692594 1.163215 9.288030 32 H 3.329218 4.968465 6.100967 10.939471 2.143846 33 H 2.953943 2.732267 4.161705 9.445837 2.160034 34 H 4.058661 3.303133 3.920165 11.106561 2.194103 35 H 2.796790 5.288860 7.173229 9.317536 2.830947 36 H 4.063803 5.509397 6.984540 11.065709 2.767571 37 H 3.259705 6.386863 7.986833 10.144079 3.502147 38 H 3.784320 1.920956 4.054828 9.713965 1.934195 39 H 5.275009 3.556059 4.966211 11.523860 2.708456 40 H 7.583894 6.074433 5.800358 15.062722 4.730980 41 H 7.579310 5.315193 5.866256 13.989921 4.713851 42 H 6.400703 3.228131 2.152203 12.865385 4.014447 43 H 3.358707 7.332349 8.683285 7.747251 5.836499 44 H 7.092537 2.103195 2.149897 11.865741 4.960891 45 H 4.107481 8.278591 9.903394 5.634070 7.128734 46 H 2.448426 5.767393 7.925334 5.654348 4.831264 47 H 5.844945 9.673969 11.445091 3.492675 8.914864 48 H 4.844077 7.654456 9.803690 3.495210 7.231095 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823890 4.489790 17 C 3.571333 3.640442 1.397044 3.631524 4.920517 18 C 3.675443 4.447983 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843026 5.827835 20 C 4.745805 4.806712 2.442544 4.686081 6.173134 21 C 4.908202 2.534498 3.629868 6.126940 5.435970 22 C 3.914558 4.584127 6.196348 4.756270 2.439079 23 C 5.073099 5.090637 2.798315 5.182656 6.530478 24 C 4.940821 5.567763 7.048574 5.332414 3.584192 25 C 5.644075 3.478098 4.237793 6.573174 6.146402 26 C 6.171474 6.703850 8.343153 6.608409 4.731176 27 C 5.220686 5.820257 7.063451 5.376895 4.121369 28 C 7.362931 7.831467 9.447002 7.683559 5.978548 29 C 6.583093 7.086987 8.333351 6.649043 5.506989 30 C 7.545432 8.004312 9.448423 7.706607 6.308485 31 C 8.919912 9.326090 10.747617 9.012771 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575300 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185094 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699909 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408775 2.736468 3.782923 3.749739 39 H 3.760722 3.872405 2.130287 3.644012 4.947967 40 H 5.149921 5.091994 3.427693 5.618934 6.467341 41 H 5.629707 5.714101 3.427708 5.393024 7.031345 42 H 5.100559 2.874675 3.937474 6.406003 5.621951 43 H 4.948866 5.462833 7.198154 5.796432 3.499115 44 H 6.491053 4.461078 5.036177 7.287878 6.982682 45 H 6.358800 6.879163 8.610622 6.916189 4.862347 46 H 4.567004 5.222828 6.218430 4.615479 3.712665 47 H 8.302764 8.732976 10.430683 8.659043 6.875663 48 H 7.045926 7.519809 8.582999 6.977619 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003734 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771529 4.309834 6.820081 4.534095 4.997535 22 C 6.660715 7.300259 1.373678 8.012938 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919251 7.804687 1.470268 9.270609 9.173235 25 C 4.905283 4.346975 7.245208 5.578921 5.080763 26 C 9.131364 9.162627 2.511250 10.497064 10.527948 27 C 8.120341 7.586641 2.481812 9.422060 8.958035 28 C 10.327255 10.157322 3.780533 11.685499 11.535636 29 C 9.441357 8.755257 3.761825 10.726048 10.116313 30 C 10.472367 9.980848 4.273642 11.795685 11.354939 31 C 11.817846 11.198622 5.702538 13.126746 12.563018 32 H 2.737934 3.852555 4.308251 3.967822 4.819388 33 H 4.139406 4.492944 3.621703 5.471770 5.749702 34 H 2.893093 4.124675 4.785645 4.170442 5.119588 35 H 4.558641 3.845905 4.093755 5.577856 4.996505 36 H 3.360805 3.004089 5.346316 4.142304 3.846121 37 H 4.537171 4.632409 4.297341 5.498516 5.576797 38 H 4.024718 2.906759 4.932456 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654022 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702256 4.801566 7.094423 4.392789 5.368592 43 H 7.579191 8.339879 2.219944 8.920467 9.591680 44 H 5.792381 4.898213 7.949063 6.362522 5.538796 45 H 9.254303 9.553968 2.745194 10.622558 10.893544 46 H 7.358433 6.627630 2.668642 8.615075 7.987286 47 H 11.258209 11.187087 4.656342 12.625295 12.564213 48 H 9.781323 8.837881 4.629391 11.011272 10.165690 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073512 8.852810 0.000000 24 C 7.808055 2.539194 9.807584 0.000000 25 C 2.089957 7.664437 5.631870 7.932331 0.000000 26 C 8.857081 3.028820 11.109148 1.403416 9.055292 27 C 7.962355 3.776224 9.767671 1.402980 7.730462 28 C 9.890794 4.412160 12.213933 2.425587 9.875032 29 C 9.095289 4.958604 11.002284 2.426154 8.670907 30 C 10.003818 5.220000 12.171362 2.803584 9.704611 31 C 11.227758 6.625273 13.442016 4.232498 10.778108 32 H 4.949313 4.213001 4.839766 5.688343 6.038049 33 H 3.201253 3.825258 6.132857 4.645083 3.870571 34 H 2.647804 4.607902 5.110941 6.047258 4.137260 35 H 6.405300 4.866568 5.734287 4.896549 6.523020 36 H 6.152429 5.780691 4.321927 6.396354 6.579974 37 H 7.008539 4.632717 5.936061 5.357760 7.591879 38 H 3.678725 5.670381 5.129836 5.621479 3.142204 39 H 4.691785 7.284379 3.373665 7.428694 4.286325 40 H 5.045801 8.512335 2.162480 9.984717 6.327339 41 H 5.781835 9.438570 2.145062 9.846778 5.547282 42 H 1.081159 6.943688 5.168451 8.197987 3.149533 43 H 7.613167 1.080622 9.823964 2.948923 8.471203 44 H 3.135537 8.483199 6.223105 8.494857 1.081424 45 H 9.016600 2.732668 11.352774 2.165018 9.442211 46 H 7.353412 4.039892 8.862692 2.146716 7.014206 47 H 10.746640 5.072575 13.204200 3.408813 10.791518 48 H 9.416388 5.900279 11.155549 3.409577 8.764176 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789542 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140959 8.076902 7.520168 8.393511 33 H 5.727331 4.951844 6.827980 6.189688 7.032489 34 H 7.076079 6.504566 8.294681 7.811427 8.625161 35 H 6.233222 4.686390 7.173817 5.873070 7.024586 36 H 7.689891 6.364670 8.749182 7.605052 8.717501 37 H 6.515957 5.551551 7.614024 6.803134 7.744524 38 H 6.946672 5.273954 7.800532 6.349409 7.545236 39 H 8.816275 7.031318 9.703129 8.107513 9.392814 40 H 11.152207 10.244775 12.389585 11.576181 12.589731 41 H 11.226818 9.501264 12.161815 10.581847 11.873466 42 H 9.178233 8.513939 10.292433 9.702839 10.536582 43 H 2.922018 4.322267 4.257989 5.323014 5.301397 44 H 9.616584 8.142414 10.324006 8.960564 10.027200 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159099 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349589 3.256749 0.000000 34 H 9.986070 2.608692 1.779508 0.000000 35 H 8.266569 3.059483 4.256109 4.744458 0.000000 36 H 9.996901 2.498633 4.714387 4.530195 1.776284 37 H 9.054026 2.475975 4.852747 4.878191 1.774341 38 H 8.712062 4.034418 2.594931 3.459953 3.484901 39 H 10.541867 4.311113 4.529480 4.582907 3.539237 40 H 13.947539 4.494092 6.149522 4.651342 6.448825 41 H 13.018726 5.798441 6.603172 6.119729 5.557030 42 H 11.806771 4.913057 3.585202 2.548466 6.840994 43 H 6.636066 5.145942 4.666818 5.390121 5.922857 44 H 11.003156 6.969286 4.764967 5.189420 7.118214 45 H 4.581693 6.841639 5.921443 7.089523 6.700877 46 H 4.598289 5.573126 4.474448 6.004497 3.824865 47 H 2.675035 8.954898 7.711465 9.130710 8.194666 48 H 2.675932 8.049125 6.686643 8.339500 6.087574 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156938 4.701302 2.419881 0.000000 40 H 4.946940 6.144633 6.058697 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500049 4.299845 42 H 6.419362 7.185842 4.509530 5.359255 4.685700 43 H 6.815910 5.592994 6.665678 8.345512 9.351622 44 H 7.263746 8.337788 3.666704 4.672405 7.145968 45 H 8.002562 6.731922 7.467755 9.319649 11.188629 46 H 5.531289 4.935250 4.372132 6.015920 9.490388 47 H 9.736097 8.529802 8.827668 10.759594 13.291320 48 H 7.849245 7.213550 6.441384 8.084069 11.919411 41 42 43 44 45 41 H 0.000000 42 H 6.242409 0.000000 43 H 10.483949 7.607976 0.000000 44 H 5.816714 4.166478 9.292083 0.000000 45 H 11.664030 9.214883 2.259806 10.086257 0.000000 46 H 8.483761 7.969309 4.792894 7.401334 4.297257 47 H 13.212222 11.100675 4.707227 11.247421 2.453506 48 H 10.526905 10.113465 6.344825 8.934637 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740153 0.0625196 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881560386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1286 576. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 5 cycles NFock= 5 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 0.000000506 -0.000002109 -0.000001508 2 9 0.000000313 -0.000001944 -0.000000346 3 9 -0.000000061 0.000001222 0.000000315 4 8 -0.000000477 0.000001115 0.000000687 5 7 0.000000444 -0.000001374 0.000002737 6 7 0.000000159 0.000000445 -0.000001417 7 7 -0.000000769 0.000000255 0.000003378 8 7 -0.000000226 -0.000000803 0.000004267 9 7 -0.000000188 0.000001936 -0.000000575 10 6 0.000000038 0.000000203 -0.000000080 11 6 0.000000068 -0.000000370 -0.000001314 12 6 0.000000117 -0.000001033 0.000001401 13 6 0.000000076 0.000000350 0.000000315 14 6 -0.000000026 0.000000942 -0.000002250 15 6 0.000000243 -0.000001642 -0.000001452 16 6 -0.000000067 -0.000000515 -0.000000232 17 6 -0.000000315 0.000001600 0.000000470 18 6 0.000000175 -0.000001116 -0.000001432 19 6 0.000000349 -0.000000386 0.000000168 20 6 -0.000000220 0.000002048 0.000000483 21 6 0.000000377 -0.000001393 0.000003345 22 6 0.000000422 -0.000002678 -0.000001843 23 6 -0.000000536 0.000000926 0.000000122 24 6 0.000000109 -0.000000355 -0.000001171 25 6 0.000000038 0.000000953 0.000004225 26 6 0.000000109 -0.000001238 -0.000001340 27 6 -0.000000112 0.000000940 -0.000000730 28 6 0.000000353 -0.000000554 -0.000001187 29 6 -0.000000399 0.000001571 -0.000000874 30 6 -0.000000210 0.000000749 -0.000000777 31 6 -0.000000274 0.000001423 -0.000000687 32 1 0.000000209 -0.000000964 -0.000001708 33 1 0.000000237 -0.000001232 0.000001198 34 1 0.000000458 -0.000002095 0.000000811 35 1 -0.000000233 0.000001678 -0.000002083 36 1 -0.000000168 0.000001302 -0.000002300 37 1 -0.000000005 0.000000606 -0.000003332 38 1 -0.000000298 0.000001113 0.000001674 39 1 -0.000000488 0.000002454 0.000000628 40 1 0.000000134 -0.000001140 -0.000000331 41 1 -0.000000564 0.000002982 0.000000717 42 1 0.000000479 -0.000002537 0.000002954 43 1 0.000000578 -0.000003207 -0.000001830 44 1 -0.000000333 0.000001074 0.000005109 45 1 0.000000450 -0.000002170 -0.000001861 46 1 -0.000000270 0.000001513 -0.000000584 47 1 0.000000234 -0.000001134 -0.000001502 48 1 -0.000000437 0.000002588 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005109 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000110 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.41D-11 DEPred=-2.53D-11 R=-9.53D-01 Trust test=-9.53D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.45361961D-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: 0.48609 0.51391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 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3.14088 D98 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 -0.00000 -0.00000 3.13800 D101 -3.13700 0.00000 0.00000 -0.00000 0.00000 -3.13699 D102 0.01133 0.00000 0.00001 -0.00000 0.00000 0.01134 D103 0.00402 0.00000 0.00000 -0.00000 0.00000 0.00402 D104 -3.13083 -0.00000 0.00000 -0.00000 0.00000 -3.13083 D105 3.13781 -0.00000 -0.00000 0.00000 -0.00000 3.13781 D106 -0.00182 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 -0.00000 0.00000 -0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 0.00000 -0.00000 3.13288 D112 -0.00551 0.00000 -0.00000 0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13769 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.901933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718963 2.571736 2 9 0 -3.568843 -1.114876 1.743979 3 9 0 -7.012117 -1.112372 -1.424082 4 8 0 -0.871095 0.270617 -1.266941 5 7 0 -2.118248 2.042416 0.710887 6 7 0 1.546818 -1.022798 0.238436 7 7 0 -1.809861 2.736461 -0.406730 8 7 0 -3.471562 3.764274 0.718462 9 7 0 8.643708 0.965859 -1.664664 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568574 0.262965 12 6 0 -1.428084 0.804228 1.013344 13 6 0 -3.036806 -0.461677 -0.473977 14 6 0 -0.805899 -2.525820 -0.929200 15 6 0 0.475538 -1.388870 0.874219 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261952 -1.770235 18 6 0 2.648907 -0.973434 1.062964 19 6 0 -5.305006 -1.120572 0.183585 20 6 0 -4.850696 -0.475118 -2.109716 21 6 0 -3.110347 2.667025 1.364998 22 6 0 2.401548 -1.319448 2.369134 23 6 0 -5.723648 -0.901297 -1.120649 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651659 3.756998 -0.358222 26 6 0 5.123766 -0.594143 1.256831 27 6 0 4.009822 -0.135957 -0.835966 28 6 0 6.332510 -0.201093 0.706612 29 6 0 5.213787 0.258807 -1.397584 30 6 0 6.385039 0.229457 -0.627712 31 6 0 7.630012 0.635293 -1.199672 32 1 0 -1.532179 -2.011898 1.029105 33 1 0 -0.368558 1.026912 1.163423 34 1 0 -1.846970 0.412233 1.940029 35 1 0 -0.149324 -2.116078 -1.698035 36 1 0 -1.796408 -2.689591 -1.361310 37 1 0 -0.407163 -3.491249 -0.606838 38 1 0 -1.060917 1.227217 -1.329403 39 1 0 -2.812355 0.062974 -2.526412 40 1 0 -5.990989 -1.455116 0.952544 41 1 0 -5.211082 -0.316725 -3.119860 42 1 0 -3.525299 2.297366 2.292398 43 1 0 3.084628 -1.357242 3.205624 44 1 0 -2.664890 4.518221 -1.126234 45 1 0 5.105334 -0.931620 2.287833 46 1 0 3.098900 -0.115166 -1.423506 47 1 0 7.238908 -0.227589 1.301983 48 1 0 5.253831 0.591316 -2.429484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082212 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801194 7 N 5.938619 4.748933 6.550724 2.775182 1.351247 8 N 7.163051 4.986708 6.395913 4.786428 2.190048 9 N 9.353604 12.848918 15.794992 9.548456 11.073478 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678658 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256533 9.976978 4.400743 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965206 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136477 5.195813 6.602819 25 C 7.080380 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561677 7.726336 27 C 4.975407 8.065392 11.080722 4.916746 6.685155 28 C 6.079800 9.997395 13.544347 7.483939 8.743492 29 C 6.293331 9.428203 12.302584 6.086296 7.834900 30 C 6.767833 10.320461 13.487716 7.284353 8.796849 31 C 8.192770 11.710787 14.747767 8.509191 10.032886 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281913 3.894371 7.443695 2.594454 2.073030 34 H 3.417225 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954087 6.941210 2.530437 5.193520 36 H 4.784083 3.906926 5.449328 3.102892 5.175855 37 H 3.818357 4.601055 7.067699 3.847416 5.940174 38 H 5.212753 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871469 3.456307 6.131594 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188821 6.697112 44 H 8.014273 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693141 12.674526 7.056876 7.969428 46 H 4.904955 7.449240 10.160073 3.991767 6.035680 47 H 6.779534 10.853115 14.536367 8.521721 9.646693 48 H 7.116723 9.908000 12.424446 6.242522 8.143413 6 7 8 9 10 6 N 0.000000 7 N 5.080902 0.000000 8 N 6.952023 2.254707 0.000000 9 N 7.611989 10.676822 12.660576 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576108 2.428145 3.608965 10.422995 1.547222 13 C 4.672472 3.426078 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100881 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692220 12.926493 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852741 5.238436 5.244933 14.224480 3.868080 20 C 6.836809 4.739312 5.279493 13.578417 3.844316 21 C 6.047572 2.198887 1.323798 12.256860 3.604879 22 C 2.314830 6.472386 7.941182 7.775520 4.816917 23 C 7.397402 5.390797 5.497433 14.498384 4.333290 24 C 2.453698 6.695439 8.589964 5.395712 5.549993 25 C 6.389809 1.323809 1.353345 11.708226 4.126834 26 C 3.743719 7.869914 9.652218 4.833087 6.837285 27 C 2.829702 6.504132 8.578995 4.834629 5.611663 28 C 4.878240 8.727368 10.575637 3.510892 7.936243 29 C 4.214942 7.513468 9.602148 3.512208 6.903757 30 C 5.072153 8.572648 10.557448 2.592130 7.970553 31 C 6.467045 9.703343 11.692507 1.163215 9.288011 32 H 3.329220 4.968465 6.100973 10.939474 2.143845 33 H 2.953909 2.732269 4.161704 9.445779 2.160033 34 H 4.058636 3.303134 3.920167 11.106512 2.194103 35 H 2.796798 5.288856 7.173233 9.317556 2.830947 36 H 4.063810 5.509396 6.984551 11.065729 2.767572 37 H 3.259721 6.386861 7.986838 10.144114 3.502147 38 H 3.784306 1.920953 4.054827 9.713930 1.934193 39 H 5.275005 3.556062 4.966224 11.523853 2.708455 40 H 7.583890 6.074436 5.800374 15.062710 4.730981 41 H 7.579307 5.315197 5.866276 13.989918 4.713850 42 H 6.400674 3.228130 2.152204 12.865301 4.014450 43 H 3.358708 7.332362 8.683290 7.747249 5.836504 44 H 7.092511 2.103195 2.149898 11.865646 4.960894 45 H 4.107478 8.278612 9.903408 5.634070 7.128740 46 H 2.448429 5.767282 7.925216 5.654349 4.831227 47 H 5.844944 9.673961 11.445070 3.492674 8.914862 48 H 4.844079 7.654340 9.803556 3.495211 7.231061 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567735 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171472 6.703840 8.343151 6.608406 4.731174 27 C 5.220688 5.820199 7.063433 5.376923 4.121370 28 C 7.362930 7.831447 9.446997 7.683561 5.978547 29 C 6.583094 7.086925 8.333332 6.649072 5.506990 30 C 7.545432 8.004269 9.448410 7.706623 6.308485 31 C 8.919913 9.326043 10.747603 9.012790 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879174 8.610626 6.916173 4.862345 46 H 4.567007 5.222749 6.218405 4.615522 3.712666 47 H 8.302762 8.732966 10.430682 8.659039 6.875662 48 H 7.045930 7.519733 8.582975 6.977658 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309846 6.820057 4.534110 4.997550 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245189 5.578933 5.080777 26 C 9.131360 9.162627 2.511249 10.497060 10.527949 27 C 8.120324 7.586629 2.481812 9.422047 8.958027 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441338 8.755244 3.761825 10.726034 10.116304 30 C 10.472354 9.980840 4.273642 11.795674 11.354933 31 C 11.817831 11.198613 5.702537 13.126734 12.563012 32 H 2.737932 3.852549 4.308252 3.967819 4.819383 33 H 4.139407 4.492945 3.621681 5.471772 5.749704 34 H 2.893094 4.124676 4.785627 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004090 5.346319 4.142316 3.846125 37 H 4.537177 4.632409 4.297347 5.498523 5.576799 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801578 7.094396 4.392807 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949044 6.362533 5.538810 45 H 9.254305 9.553973 2.745193 10.622558 10.893547 46 H 7.358410 6.627611 2.668642 8.615058 7.987273 47 H 11.258205 11.187088 4.656342 12.625292 12.564214 48 H 9.781300 8.837863 4.629392 11.011254 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808013 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932291 0.000000 26 C 8.857062 3.028821 11.109147 1.403415 9.055278 27 C 7.962271 3.776223 9.767662 1.402980 7.730373 28 C 9.890759 4.412160 12.213931 2.425587 9.875001 29 C 9.095196 4.958603 11.002274 2.426154 8.670805 30 C 10.003749 5.219999 12.171355 2.803583 9.704539 31 C 11.227679 6.625272 13.442008 4.232498 10.778026 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201252 3.825262 6.132859 4.645046 3.870572 34 H 2.647805 4.607901 5.110944 6.047229 4.137262 35 H 6.405303 4.866562 5.734296 4.896557 6.523021 36 H 6.152440 5.780686 4.321935 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357777 7.591881 38 H 3.678723 5.670391 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045816 8.512332 2.162479 9.984710 6.327350 41 H 5.781850 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943683 5.168469 8.197943 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483205 6.223119 8.494818 1.081424 45 H 9.016612 2.732669 11.352776 2.165018 9.442229 46 H 7.353305 4.039890 8.862679 2.146716 7.014086 47 H 10.746620 5.072575 13.204199 3.408813 10.791503 48 H 9.416270 5.900277 11.155536 3.409577 8.764042 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727318 4.951771 6.827956 6.189614 7.032437 34 H 7.076066 6.504511 8.294659 7.811369 8.625118 35 H 6.233218 4.686420 7.173818 5.873101 7.024602 36 H 7.689888 6.364695 8.749185 7.605078 8.717516 37 H 6.515954 5.551598 7.614031 6.803182 7.744552 38 H 6.946673 5.273909 7.800524 6.349361 7.545207 39 H 8.816278 7.031307 9.703130 8.107501 9.392808 40 H 11.152203 10.244762 12.389579 11.576167 12.589720 41 H 11.226819 9.501258 12.161815 10.581841 11.873463 42 H 9.178210 8.513857 10.292395 9.702748 10.536512 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616571 8.142322 10.323974 8.960457 10.027125 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349534 3.256750 0.000000 34 H 9.986023 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530199 1.776284 37 H 9.054059 2.475975 4.852741 4.878191 1.774342 38 H 8.712029 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947527 4.494091 6.149525 4.651345 6.448836 41 H 13.018723 5.798435 6.603174 6.119731 5.557036 42 H 11.806693 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666826 5.390123 5.922850 44 H 11.003069 6.969288 4.764967 5.189423 7.118213 45 H 4.581693 6.841636 5.921456 7.089530 6.700860 46 H 4.598290 5.573131 4.474350 6.004427 3.824915 47 H 2.675034 8.954897 7.711453 9.130698 8.194661 48 H 2.675932 8.049130 6.686553 8.339429 6.087617 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359265 4.685719 43 H 6.815904 5.592982 6.665691 8.345517 9.351618 44 H 7.263751 8.337789 3.666704 4.672416 7.145979 45 H 8.002547 6.731897 7.467772 9.319655 11.188629 46 H 5.531327 4.935318 4.372062 6.015902 9.490372 47 H 9.736094 8.529799 8.827669 10.759597 13.291316 48 H 7.849281 7.213614 6.441319 8.084052 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816730 4.166479 9.292094 0.000000 45 H 11.664033 9.214890 2.259811 10.086278 0.000000 46 H 8.483751 7.969207 4.792890 7.401211 4.297257 47 H 13.212224 11.100651 4.707229 11.247407 2.453507 48 H 10.526896 10.113352 6.344822 8.934494 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888021648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3035 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3056 1671. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000002600 -0.000001803 2 9 0.000000349 -0.000001882 -0.000000380 3 9 -0.000000247 0.000001217 0.000000261 4 8 -0.000000230 0.000001223 0.000000501 5 7 0.000000005 -0.000000721 0.000002536 6 7 0.000000088 -0.000000250 -0.000001225 7 7 -0.000000113 0.000000313 0.000003198 8 7 -0.000000027 -0.000000868 0.000004619 9 7 -0.000000313 0.000001891 -0.000000551 10 6 -0.000000037 0.000000084 0.000000200 11 6 0.000000104 -0.000000330 -0.000001341 12 6 0.000000175 -0.000001055 0.000001184 13 6 -0.000000104 0.000000373 0.000000121 14 6 -0.000000095 0.000000897 -0.000002335 15 6 0.000000213 -0.000000875 -0.000001364 16 6 0.000000135 -0.000000601 -0.000000074 17 6 -0.000000286 0.000001670 0.000000521 18 6 0.000000209 -0.000001006 -0.000001443 19 6 0.000000072 -0.000000363 -0.000000040 20 6 -0.000000373 0.000001975 0.000000503 21 6 0.000000210 -0.000001539 0.000003350 22 6 0.000000497 -0.000002336 -0.000001660 23 6 -0.000000179 0.000000953 0.000000228 24 6 0.000000124 -0.000000404 -0.000001208 25 6 -0.000000105 0.000000219 0.000004336 26 6 0.000000253 -0.000001133 -0.000001456 27 6 -0.000000148 0.000000926 -0.000000803 28 6 0.000000132 -0.000000531 -0.000001326 29 6 -0.000000208 0.000001517 -0.000000578 30 6 -0.000000061 0.000000816 -0.000000907 31 6 -0.000000372 0.000001367 -0.000000608 32 1 0.000000254 -0.000001106 -0.000001652 33 1 0.000000180 -0.000001213 0.000001196 34 1 0.000000353 -0.000002023 0.000000822 35 1 -0.000000265 0.000001683 -0.000002004 36 1 -0.000000169 0.000001306 -0.000002288 37 1 -0.000000018 0.000000584 -0.000003357 38 1 -0.000000275 0.000001311 0.000001517 39 1 -0.000000472 0.000002452 0.000000677 40 1 0.000000215 -0.000001155 -0.000000272 41 1 -0.000000574 0.000002986 0.000000725 42 1 0.000000358 -0.000002414 0.000003037 43 1 0.000000642 -0.000003172 -0.000001842 44 1 -0.000000338 0.000001063 0.000005128 45 1 0.000000447 -0.000002179 -0.000001791 46 1 -0.000000254 0.000001493 -0.000000601 47 1 0.000000241 -0.000001129 -0.000001471 48 1 -0.000000474 0.000002562 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005128 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000024 Search for a local minimum. Step number 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=-2.90D-11 R=-4.70D-02 Trust test=-4.70D-02 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.30851443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59712 0.40288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 -0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 0.00000 2.77840 R34 2.62146 0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 -0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 -0.00000 0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 -0.00000 0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 A49 2.11074 0.00000 -0.00000 0.00000 -0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06695 -0.00000 -0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 0.00000 2.12144 A53 2.09479 -0.00000 -0.00000 -0.00000 -0.00000 2.09479 A54 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.000491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718953 2.571737 2 9 0 -3.568844 -1.114883 1.743975 3 9 0 -7.012114 -1.112375 -1.424091 4 8 0 -0.871095 0.270626 -1.266936 5 7 0 -2.118255 2.042416 0.710897 6 7 0 1.546820 -1.022796 0.238434 7 7 0 -1.809868 2.736466 -0.406717 8 7 0 -3.471575 3.764269 0.718474 9 7 0 8.643714 0.965836 -1.664672 10 6 0 -1.558203 -0.216463 -0.142140 11 6 0 -0.888701 -1.568570 0.262963 12 6 0 -1.428088 0.804228 1.013350 13 6 0 -3.036805 -0.461675 -0.473978 14 6 0 -0.805896 -2.525813 -0.929204 15 6 0 0.475539 -1.388866 0.874218 16 6 0 -3.968698 -0.894945 0.470483 17 6 0 -3.518006 -0.261945 -1.770236 18 6 0 2.648909 -0.973430 1.062963 19 6 0 -5.305005 -1.120577 0.183579 20 6 0 -4.850693 -0.475113 -2.109719 21 6 0 -3.110358 2.667018 1.365006 22 6 0 2.401548 -1.319439 2.369134 23 6 0 -5.723646 -0.901298 -1.120655 24 6 0 3.943674 -0.566210 0.497771 25 6 0 -2.651669 3.756999 -0.358209 26 6 0 5.123765 -0.594123 1.256836 27 6 0 4.009829 -0.135981 -0.835975 28 6 0 6.332509 -0.201078 0.706616 29 6 0 5.213796 0.258777 -1.397595 30 6 0 6.385044 0.229446 -0.627717 31 6 0 7.630018 0.635276 -1.199679 32 1 0 -1.532177 -2.011897 1.029103 33 1 0 -0.368563 1.026914 1.163431 34 1 0 -1.846974 0.412229 1.940033 35 1 0 -0.149322 -2.116068 -1.698038 36 1 0 -1.796405 -2.689584 -1.361314 37 1 0 -0.407157 -3.491242 -0.606844 38 1 0 -1.060918 1.227226 -1.329395 39 1 0 -2.812353 0.062985 -2.526410 40 1 0 -5.990988 -1.455126 0.952535 41 1 0 -5.211078 -0.316717 -3.119863 42 1 0 -3.525311 2.297355 2.292405 43 1 0 3.084628 -1.357232 3.205624 44 1 0 -2.664901 4.518226 -1.126217 45 1 0 5.105329 -0.931579 2.287845 46 1 0 3.098910 -0.115205 -1.423520 47 1 0 7.238905 -0.227559 1.301992 48 1 0 5.253843 0.591267 -2.429501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617019 4.273531 6.296785 0.000000 5 N 5.082205 3.624914 6.201671 2.933678 0.000000 6 N 2.562475 5.333400 8.719367 3.128162 4.801200 7 N 5.938612 4.748933 6.550724 2.775182 1.351247 8 N 7.163044 4.986706 6.395909 4.786427 2.190048 9 N 9.353605 12.848924 15.794993 9.548461 11.073497 10 C 3.865670 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678652 2.966419 6.387161 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419782 2.918584 14 C 3.914550 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025206 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479946 17 C 6.259275 3.616596 3.612733 2.746467 3.664069 18 C 2.538468 6.256535 9.976978 4.400742 5.652002 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403644 4.111375 2.355404 4.135651 4.664766 21 C 5.965199 3.828395 6.106273 4.205248 1.342482 22 C 1.712683 6.006517 10.151278 5.143880 5.872005 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634919 11.136477 5.195814 6.602828 25 C 7.080372 5.384759 6.622717 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561674 7.726334 27 C 4.975407 8.065400 11.080724 4.916754 6.685181 28 C 6.079800 9.997398 13.544347 7.483938 8.743495 29 C 6.293332 9.428211 12.302586 6.086305 7.834926 30 C 6.767834 10.320467 13.487717 7.284356 8.796865 31 C 8.192770 11.710793 14.747768 8.509196 10.032904 32 H 2.768925 2.337454 6.070998 3.304351 4.108795 33 H 3.281905 3.894371 7.443694 2.594454 2.073030 34 H 3.417219 2.309837 6.349835 3.355151 2.059582 35 H 4.381179 4.954085 6.941207 2.530437 5.193520 36 H 4.784085 3.906922 5.449325 3.102894 5.175854 37 H 3.818363 4.601054 7.067698 3.847416 5.940174 38 H 5.212747 4.606601 6.395266 0.977250 2.438295 39 H 6.468845 4.493978 4.498285 2.323332 3.857470 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459467 42 H 5.871463 3.456305 6.131589 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188817 6.697109 44 H 8.014266 6.386473 7.119737 4.612986 3.131045 45 H 4.436514 8.693140 12.674525 7.056870 7.969415 46 H 4.904956 7.449250 10.160076 3.991782 6.035716 47 H 6.779534 10.853116 14.536366 8.521718 9.646690 48 H 7.116724 9.908010 12.424449 6.242534 8.143449 6 7 8 9 10 6 N 0.000000 7 N 5.080908 0.000000 8 N 6.952030 2.254707 0.000000 9 N 7.611989 10.676842 12.660602 0.000000 10 C 3.230508 2.975420 4.499764 10.382440 0.000000 11 C 2.496044 4.453129 5.942887 10.050171 1.562221 12 C 3.576115 2.428145 3.608965 10.423010 1.547222 13 C 4.672474 3.426078 4.412434 11.827514 1.535093 14 C 3.026171 5.382614 7.027504 10.100874 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521878 4.314762 4.692217 12.926498 2.578009 17 C 5.501465 3.710443 4.733522 12.223994 2.548253 18 C 1.377274 5.983642 7.747566 6.865744 4.441290 19 C 6.852743 5.238436 5.244930 14.224483 3.868080 20 C 6.836809 4.739312 5.279489 13.578418 3.844315 21 C 6.047579 2.198887 1.323798 12.256884 3.604878 22 C 2.314830 6.472383 7.941180 7.775520 4.816916 23 C 7.397402 5.390797 5.497429 14.498385 4.333290 24 C 2.453698 6.695447 8.589975 5.395712 5.549996 25 C 6.389816 1.323809 1.353345 11.708251 4.126834 26 C 3.743719 7.869911 9.652217 4.833087 6.837284 27 C 2.829701 6.504159 8.579025 4.834629 5.611672 28 C 4.878241 8.727369 10.575641 3.510892 7.936244 29 C 4.214941 7.513496 9.602181 3.512208 6.903766 30 C 5.072153 8.572664 10.557468 2.592130 7.970558 31 C 6.467044 9.703362 11.692531 1.163215 9.288016 32 H 3.329219 4.968465 6.100971 10.939473 2.143845 33 H 2.953917 2.732269 4.161704 9.445795 2.160034 34 H 4.058642 3.303134 3.920167 11.106526 2.194103 35 H 2.796796 5.288857 7.173232 9.317550 2.830947 36 H 4.063808 5.509397 6.984549 11.065723 2.767572 37 H 3.259716 6.386861 7.986837 10.144103 3.502147 38 H 3.784308 1.920954 4.054827 9.713940 1.934194 39 H 5.275005 3.556062 4.966221 11.523854 2.708455 40 H 7.583891 6.074436 5.800371 15.062714 4.730981 41 H 7.579307 5.315197 5.866272 13.989918 4.713850 42 H 6.400681 3.228130 2.152204 12.865324 4.014449 43 H 3.358708 7.332357 8.683288 7.747250 5.836502 44 H 7.092517 2.103195 2.149898 11.865672 4.960894 45 H 4.107480 8.278597 9.903393 5.634070 7.128736 46 H 2.448427 5.767323 7.925259 5.654349 4.831241 47 H 5.844945 9.673955 11.445067 3.492674 8.914861 48 H 4.844078 7.654380 9.803602 3.495211 7.231073 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823895 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447970 5.911973 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843032 5.827834 20 C 4.745804 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629876 6.126944 5.435966 22 C 3.914558 4.584128 6.196348 4.756266 2.439079 23 C 5.073100 5.090639 2.798316 5.182660 6.530477 24 C 4.940821 5.567742 7.048568 5.332420 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703839 8.343151 6.608409 4.731175 27 C 5.220687 5.820218 7.063439 5.376913 4.121369 28 C 7.362931 7.831450 9.446998 7.683562 5.978547 29 C 6.583094 7.086945 8.333339 6.649061 5.506990 30 C 7.545432 8.004280 9.448414 7.706618 6.308485 31 C 8.919912 9.326056 10.747607 9.012784 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766661 1.089895 2.829639 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782921 3.749739 39 H 3.760720 3.872406 2.130288 3.644011 4.947967 40 H 5.149923 5.091997 3.427693 5.618941 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937481 6.406007 5.621946 43 H 4.948865 5.462837 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036183 7.287880 6.982681 45 H 6.358798 6.879165 8.610623 6.916181 4.862346 46 H 4.567006 5.222777 6.218414 4.615505 3.712666 47 H 8.302763 8.732964 10.430680 8.659043 6.875663 48 H 7.045928 7.519759 8.582983 6.977643 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771539 4.309843 6.820062 4.534107 4.997547 22 C 6.660714 7.300260 1.373678 8.012937 8.565513 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804684 1.470268 9.270604 9.173232 25 C 4.905291 4.346985 7.245193 5.578931 5.080775 26 C 9.131360 9.162625 2.511250 10.497060 10.527947 27 C 8.120330 7.586633 2.481812 9.422051 8.958029 28 C 10.327250 10.157320 3.780533 11.685495 11.535634 29 C 9.441344 8.755248 3.761825 10.726038 10.116306 30 C 10.472358 9.980842 4.273642 11.795677 11.354934 31 C 11.817835 11.198615 5.702537 13.126738 12.563013 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621686 5.471772 5.749703 34 H 2.893094 4.124676 4.785631 4.170444 5.119590 35 H 4.558647 3.845908 4.093757 5.577863 4.996509 36 H 3.360814 3.004090 5.346318 4.142312 3.846124 37 H 4.537176 4.632409 4.297345 5.498521 5.576798 38 H 4.024718 2.906759 4.932452 5.080703 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654019 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702266 4.801575 7.094402 4.392803 5.368604 43 H 7.579190 8.339881 2.219944 8.920466 9.591680 44 H 5.792388 4.898222 7.949048 6.362532 5.538808 45 H 9.254303 9.553969 2.745194 10.622557 10.893545 46 H 7.358419 6.627618 2.668642 8.615064 7.987277 47 H 11.258205 11.187086 4.656342 12.625292 12.564212 48 H 9.781308 8.837869 4.629392 11.011261 10.165681 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073526 8.852810 0.000000 24 C 7.808024 2.539194 9.807581 0.000000 25 C 2.089958 7.664439 5.631882 7.932300 0.000000 26 C 8.857061 3.028821 11.109147 1.403416 9.055275 27 C 7.962298 3.776224 9.767665 1.402980 7.730402 28 C 9.890764 4.412160 12.213931 2.425587 9.875004 29 C 9.095226 4.958604 11.002277 2.426154 8.670837 30 C 10.003768 5.220000 12.171357 2.803583 9.704558 31 C 11.227701 6.625272 13.442010 4.232498 10.778048 32 H 4.949317 4.213000 4.839763 5.688344 6.038051 33 H 3.201252 3.825259 6.132859 4.645055 3.870572 34 H 2.647805 4.607900 5.110944 6.047236 4.137262 35 H 6.405302 4.866564 5.734293 4.896555 6.523021 36 H 6.152438 5.780688 4.321933 6.396360 6.579980 37 H 7.008542 4.632710 5.936065 5.357772 7.591881 38 H 3.678723 5.670387 5.129835 5.621467 3.142204 39 H 4.691793 7.284381 3.373665 7.428691 4.286334 40 H 5.045813 8.512334 2.162479 9.984712 6.327349 41 H 5.781847 9.438570 2.145062 9.846776 5.547294 42 H 1.081159 6.943684 5.168465 8.197954 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471209 44 H 3.135538 8.483202 6.223117 8.494827 1.081424 45 H 9.016599 2.732668 11.352774 2.165018 9.442213 46 H 7.353343 4.039891 8.862683 2.146716 7.014130 47 H 10.746618 5.072575 13.204198 3.408813 10.791498 48 H 9.416310 5.900278 11.155540 3.409577 8.764088 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140961 8.076902 7.520171 8.393512 33 H 5.727317 4.951795 6.827959 6.189638 7.032452 34 H 7.076066 6.504529 8.294662 7.811388 8.625130 35 H 6.233221 4.686409 7.173820 5.873090 7.024597 36 H 7.689891 6.364685 8.749185 7.605068 8.717511 37 H 6.515958 5.551580 7.614031 6.803164 7.744543 38 H 6.946669 5.273924 7.800523 6.349376 7.545215 39 H 8.816275 7.031310 9.703128 8.107504 9.392809 40 H 11.152204 10.244767 12.389580 11.576172 12.589724 41 H 11.226817 9.501259 12.161814 10.581842 11.873463 42 H 9.178211 8.513884 10.292401 9.702777 10.536531 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616567 8.142352 10.323977 8.960491 10.027144 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349549 3.256749 0.000000 34 H 9.986036 2.608693 1.779507 0.000000 35 H 8.266582 3.059483 4.256103 4.744457 0.000000 36 H 9.996913 2.498633 4.714385 4.530198 1.776284 37 H 9.054048 2.475975 4.852742 4.878191 1.774342 38 H 8.712038 4.034416 2.594930 3.459951 3.484899 39 H 10.541861 4.311109 4.529481 4.582908 3.539238 40 H 13.947530 4.494091 6.149525 4.651346 6.448833 41 H 13.018722 5.798437 6.603173 6.119731 5.557033 42 H 11.806715 4.913061 3.585199 2.548466 6.840997 43 H 6.636065 5.145942 4.666823 5.390122 5.922852 44 H 11.003092 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841637 5.921444 7.089522 6.700869 46 H 4.598289 5.573129 4.474385 6.004452 3.824895 47 H 2.675034 8.954898 7.711451 9.130697 8.194665 48 H 2.675932 8.049128 6.686584 8.339454 6.087601 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156935 4.701301 2.419881 0.000000 40 H 4.946950 6.144640 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419372 7.185846 4.509527 5.359263 4.685715 43 H 6.815906 5.592985 6.665687 8.345515 9.351620 44 H 7.263751 8.337789 3.666704 4.672414 7.145978 45 H 8.002555 6.731910 7.467762 9.319651 11.188629 46 H 5.531312 4.935291 4.372088 6.015908 9.490378 47 H 9.736097 8.529804 8.827664 10.759594 13.291317 48 H 7.849267 7.213590 6.441342 8.084057 11.919401 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483949 7.607974 0.000000 44 H 5.816727 4.166479 9.292090 0.000000 45 H 11.664031 9.214878 2.259808 10.086261 0.000000 46 H 8.483754 7.969243 4.792892 7.401255 4.297257 47 H 13.212222 11.100651 4.707228 11.247401 2.453507 48 H 10.526898 10.113391 6.344823 8.934543 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886284963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000542 -0.000002598 -0.000001825 2 9 0.000000354 -0.000001875 -0.000000395 3 9 -0.000000207 0.000001225 0.000000277 4 8 -0.000000246 0.000001242 0.000000520 5 7 0.000000157 -0.000000891 0.000002515 6 7 0.000000126 -0.000000206 -0.000001257 7 7 -0.000000159 0.000000389 0.000003113 8 7 0.000000108 -0.000000790 0.000004408 9 7 -0.000000346 0.000001908 -0.000000528 10 6 0.000000039 0.000000082 0.000000109 11 6 0.000000078 -0.000000287 -0.000001312 12 6 0.000000172 -0.000001094 0.000001146 13 6 -0.000000049 0.000000378 0.000000197 14 6 -0.000000102 0.000000885 -0.000002315 15 6 0.000000168 -0.000000905 -0.000001334 16 6 0.000000059 -0.000000635 -0.000000008 17 6 -0.000000342 0.000001671 0.000000434 18 6 0.000000160 -0.000001037 -0.000001335 19 6 0.000000108 -0.000000346 -0.000000035 20 6 -0.000000414 0.000001960 0.000000515 21 6 0.000000103 -0.000001405 0.000003376 22 6 0.000000511 -0.000002337 -0.000001693 23 6 -0.000000197 0.000000962 0.000000176 24 6 0.000000106 -0.000000417 -0.000001209 25 6 -0.000000249 0.000000250 0.000004498 26 6 0.000000279 -0.000001155 -0.000001453 27 6 -0.000000151 0.000000948 -0.000000813 28 6 0.000000135 -0.000000580 -0.000001246 29 6 -0.000000301 0.000001540 -0.000000624 30 6 -0.000000165 0.000000780 -0.000000844 31 6 -0.000000154 0.000001420 -0.000000715 32 1 0.000000249 -0.000001110 -0.000001653 33 1 0.000000200 -0.000001199 0.000001198 34 1 0.000000329 -0.000002039 0.000000871 35 1 -0.000000248 0.000001697 -0.000002023 36 1 -0.000000183 0.000001303 -0.000002299 37 1 -0.000000014 0.000000574 -0.000003354 38 1 -0.000000276 0.000001282 0.000001527 39 1 -0.000000450 0.000002451 0.000000673 40 1 0.000000208 -0.000001149 -0.000000275 41 1 -0.000000559 0.000002981 0.000000743 42 1 0.000000343 -0.000002456 0.000003108 43 1 0.000000619 -0.000003173 -0.000001869 44 1 -0.000000321 0.000000994 0.000005176 45 1 0.000000449 -0.000002197 -0.000001797 46 1 -0.000000260 0.000001507 -0.000000596 47 1 0.000000254 -0.000001136 -0.000001484 48 1 -0.000000461 0.000002590 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005176 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000022 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -3.18D-11 DEPred=-6.00D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.68785318D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 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2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 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-0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.789265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718988 2.571734 2 9 0 -3.568842 -1.114864 1.743986 3 9 0 -7.012124 -1.112363 -1.424066 4 8 0 -0.871096 0.270598 -1.266950 5 7 0 -2.118231 2.042416 0.710872 6 7 0 1.546813 -1.022802 0.238437 7 7 0 -1.809844 2.736452 -0.406750 8 7 0 -3.471530 3.764286 0.718444 9 7 0 8.643692 0.965905 -1.664649 10 6 0 -1.558201 -0.216476 -0.142146 11 6 0 -0.888707 -1.568584 0.262966 12 6 0 -1.428074 0.804225 1.013334 13 6 0 -3.036807 -0.461682 -0.473975 14 6 0 -0.805906 -2.525836 -0.929194 15 6 0 0.475534 -1.388883 0.874220 16 6 0 -3.968700 -0.894935 0.470493 17 6 0 -3.518011 -0.261962 -1.770234 18 6 0 2.648903 -0.973445 1.062964 19 6 0 -5.305009 -1.120560 0.183596 20 6 0 -4.850701 -0.475123 -2.109710 21 6 0 -3.110321 2.667037 1.364984 22 6 0 2.401547 -1.319470 2.369131 23 6 0 -5.723653 -0.901292 -1.120638 24 6 0 3.943665 -0.566211 0.497775 25 6 0 -2.651632 3.756997 -0.358244 26 6 0 5.123764 -0.594167 1.256826 27 6 0 4.009808 -0.135923 -0.835953 28 6 0 6.332505 -0.201104 0.706610 29 6 0 5.213771 0.258853 -1.397568 30 6 0 6.385027 0.229481 -0.627704 31 6 0 7.629998 0.635329 -1.199660 32 1 0 -1.532185 -2.011902 1.029109 33 1 0 -0.368546 1.026902 1.163409 34 1 0 -1.846960 0.412236 1.940022 35 1 0 -0.149329 -2.116100 -1.698030 36 1 0 -1.796416 -2.689604 -1.361304 37 1 0 -0.407175 -3.491265 -0.606827 38 1 0 -1.060912 1.227199 -1.329416 39 1 0 -2.812359 0.062956 -2.526414 40 1 0 -5.990992 -1.455097 0.952559 41 1 0 -5.211088 -0.316736 -3.119854 42 1 0 -3.525271 2.297387 2.292389 43 1 0 3.084628 -1.357269 3.205620 44 1 0 -2.664860 4.518216 -1.126260 45 1 0 5.105338 -0.931672 2.287818 46 1 0 3.098883 -0.115114 -1.423486 47 1 0 7.238907 -0.227618 1.301974 48 1 0 5.253809 0.591390 -2.429460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617032 4.273532 6.296784 0.000000 5 N 5.082225 3.624916 6.201675 2.933677 0.000000 6 N 2.562475 5.333393 8.719365 3.128156 4.801177 7 N 5.938632 4.748934 6.550727 2.775181 1.351247 8 N 7.163064 4.986713 6.395925 4.786429 2.190048 9 N 9.353604 12.848905 15.794987 9.548445 11.073434 10 C 3.865680 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678670 2.966419 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918587 14 C 3.914540 4.095185 6.384351 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025210 4.304429 16 C 5.229349 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664072 18 C 2.538467 6.256528 9.976976 4.400742 5.651986 19 C 6.534989 2.334336 2.344971 4.868161 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664770 21 C 5.965218 3.828402 6.106286 4.205250 1.342482 22 C 1.712682 6.006515 10.151277 5.143889 5.872009 23 C 7.496052 3.590946 1.340439 4.994201 5.001891 24 C 3.979873 7.634908 11.136474 5.195809 6.602796 25 C 7.080393 5.384763 6.622728 4.018834 2.089812 26 C 4.705028 8.721804 12.439272 6.561678 7.726327 27 C 4.975406 8.065380 11.080717 4.916731 6.685109 28 C 6.079799 9.997389 13.544346 7.483937 8.743474 29 C 6.293331 9.428190 12.302579 6.086280 7.834849 30 C 6.767833 10.320450 13.487713 7.284343 8.796813 31 C 8.192769 11.710775 14.747763 8.509181 10.032845 32 H 2.768924 2.337455 6.070994 3.304350 4.108797 33 H 3.281927 3.894371 7.443695 2.594455 2.073030 34 H 3.417236 2.309837 6.349836 3.355151 2.059583 35 H 4.381171 4.954091 6.941217 2.530436 5.193519 36 H 4.784078 3.906933 5.449333 3.102888 5.175856 37 H 3.818345 4.601059 7.067702 3.847415 5.940174 38 H 5.212763 4.606600 6.395265 0.977250 2.438294 39 H 6.468851 4.493978 4.498285 2.323331 3.857473 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459471 42 H 5.871479 3.456313 6.131604 4.880718 2.132127 43 H 2.447494 6.816437 11.110283 6.188828 6.697116 44 H 8.014286 6.386477 7.119748 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056883 7.969435 46 H 4.904954 7.449224 10.160067 3.991743 6.035619 47 H 6.779534 10.853112 14.536367 8.521722 9.646683 48 H 7.116723 9.907983 12.424439 6.242500 8.143349 6 7 8 9 10 6 N 0.000000 7 N 5.080886 0.000000 8 N 6.952006 2.254707 0.000000 9 N 7.611989 10.676776 12.660515 0.000000 10 C 3.230498 2.975420 4.499768 10.382421 0.000000 11 C 2.496044 4.453128 5.942889 10.050172 1.562221 12 C 3.576093 2.428145 3.608966 10.422964 1.547223 13 C 4.672468 3.426079 4.412443 11.827500 1.535093 14 C 3.026179 5.382612 7.027509 10.100894 2.553142 15 C 1.298411 4.886944 6.492975 8.871847 2.558050 16 C 5.521873 4.314764 4.692227 12.926483 2.578010 17 C 5.501461 3.710446 4.733534 12.223985 2.548253 18 C 1.377274 5.983629 7.747547 6.865744 4.441286 19 C 6.852739 5.238438 5.244943 14.224472 3.868080 20 C 6.836807 4.739314 5.279504 13.578412 3.844315 21 C 6.047555 2.198886 1.323798 12.256808 3.604881 22 C 2.314830 6.472390 7.941182 7.775519 4.816920 23 C 7.397400 5.390799 5.497444 14.498378 4.333290 24 C 2.453698 6.695417 8.589936 5.395712 5.549986 25 C 6.389792 1.323809 1.353345 11.708169 4.126836 26 C 3.743718 7.869907 9.652204 4.833087 6.837283 27 C 2.829702 6.504083 8.578939 4.834629 5.611647 28 C 4.878240 8.727351 10.575611 3.510892 7.936238 29 C 4.214942 7.513414 9.602084 3.512208 6.903741 30 C 5.072153 8.572610 10.557399 2.592130 7.970541 31 C 6.467045 9.703300 11.692451 1.163215 9.287998 32 H 3.329220 4.968466 6.100976 10.939476 2.143845 33 H 2.953889 2.732270 4.161703 9.445743 2.160033 34 H 4.058622 3.303134 3.920168 11.106483 2.194102 35 H 2.796803 5.288854 7.173235 9.317569 2.830948 36 H 4.063814 5.509395 6.984558 11.065741 2.767572 37 H 3.259731 6.386859 7.986841 10.144138 3.502147 38 H 3.784297 1.920952 4.054826 9.713907 1.934193 39 H 5.275003 3.556064 4.966231 11.523847 2.708454 40 H 7.583887 6.074438 5.800384 15.062702 4.730982 41 H 7.579306 5.315200 5.866288 13.989915 4.713850 42 H 6.400657 3.228129 2.152204 12.865249 4.014453 43 H 3.358708 7.332369 8.683293 7.747247 5.836507 44 H 7.092494 2.103195 2.149898 11.865585 4.960895 45 H 4.107477 8.278621 9.903414 5.634070 7.128744 46 H 2.448430 5.767216 7.925145 5.654349 4.831205 47 H 5.844944 9.673952 11.445054 3.492674 8.914860 48 H 4.844080 7.654269 9.803474 3.495211 7.231040 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907369 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823901 4.489788 17 C 3.571331 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447956 5.911969 4.279523 2.220753 19 C 4.439678 4.407254 2.451788 4.843039 5.827833 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908207 2.534499 3.629884 6.126949 5.435963 22 C 3.914557 4.584132 6.196349 4.756261 2.439078 23 C 5.073100 5.090641 2.798316 5.182666 6.530477 24 C 4.940821 5.567717 7.048561 5.332429 3.584192 25 C 5.644078 3.478100 4.237806 6.573178 6.146398 26 C 6.171472 6.703832 8.343150 6.608406 4.731174 27 C 5.220689 5.820163 7.063422 5.376940 4.121370 28 C 7.362930 7.831434 9.446994 7.683564 5.978547 29 C 6.583095 7.086888 8.333320 6.649089 5.506990 30 C 7.545432 8.004242 9.448402 7.706633 6.308485 31 C 8.919913 9.326014 10.747594 9.012802 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146350 2.575290 34 H 2.766661 1.089895 2.829638 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782919 3.749741 39 H 3.760718 3.872407 2.130288 3.644010 4.947968 40 H 5.149925 5.091998 3.427693 5.618949 6.467340 41 H 5.629705 5.714104 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937490 6.406014 5.621942 43 H 4.948865 5.462843 7.198157 5.796421 3.499114 44 H 6.491055 4.461080 5.036189 7.287881 6.982679 45 H 6.358794 6.879180 8.610628 6.916165 4.862343 46 H 4.567009 5.222701 6.218389 4.615548 3.712667 47 H 8.302761 8.732959 10.430680 8.659038 6.875662 48 H 7.045932 7.519687 8.582959 6.977682 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823785 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771548 4.309853 6.820043 4.534118 4.997559 22 C 6.660713 7.300262 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804680 1.470268 9.270598 9.173230 25 C 4.905297 4.346994 7.245176 5.578939 5.080785 26 C 9.131357 9.162627 2.511249 10.497058 10.527949 27 C 8.120313 7.586621 2.481812 9.422038 8.958021 28 C 10.327244 10.157319 3.780532 11.685490 11.535634 29 C 9.441327 8.755235 3.761825 10.726024 10.116297 30 C 10.472345 9.980834 4.273642 11.795667 11.354929 31 C 11.817822 11.198606 5.702537 13.126726 12.563007 32 H 2.737932 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621667 5.471772 5.749705 34 H 2.893094 4.124676 4.785616 4.170444 5.119590 35 H 4.558654 3.845914 4.093758 5.577871 4.996517 36 H 3.360823 3.004090 5.346320 4.142323 3.846127 37 H 4.537181 4.632410 4.297352 5.498526 5.576800 38 H 4.024717 2.906760 4.932448 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702276 4.801585 7.094381 4.392816 5.368617 43 H 7.579189 8.339884 2.219944 8.920464 9.591682 44 H 5.792393 4.898231 7.949032 6.362540 5.538819 45 H 9.254306 9.553975 2.745193 10.622558 10.893549 46 H 7.358397 6.627600 2.668642 8.615047 7.987264 47 H 11.258203 11.187088 4.656342 12.625290 12.564214 48 H 9.781286 8.837851 4.629392 11.011243 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073538 8.852810 0.000000 24 C 7.807987 2.539193 9.807577 0.000000 25 C 2.089958 7.664445 5.631892 7.932265 0.000000 26 C 8.857049 3.028821 11.109146 1.403415 9.055267 27 C 7.962220 3.776222 9.767656 1.402980 7.730318 28 C 9.890736 4.412160 12.213929 2.425587 9.874978 29 C 9.095139 4.958602 11.002267 2.426154 8.670742 30 C 10.003706 5.219999 12.171350 2.803583 9.704493 31 C 11.227630 6.625271 13.442003 4.232498 10.777973 32 H 4.949323 4.213000 4.839759 5.688345 6.038054 33 H 3.201250 3.825264 6.132860 4.645023 3.870572 34 H 2.647806 4.607901 5.110944 6.047212 4.137263 35 H 6.405305 4.866559 5.734302 4.896562 6.523021 36 H 6.152446 5.780684 4.321940 6.396367 6.579983 37 H 7.008547 4.632703 5.936068 5.357788 7.591883 38 H 3.678723 5.670397 5.129835 5.621453 3.142203 39 H 4.691801 7.284386 3.373665 7.428689 4.286342 40 H 5.045825 8.512331 2.162479 9.984706 6.327357 41 H 5.781859 9.438572 2.145062 9.846775 5.547305 42 H 1.081159 6.943682 5.168480 8.197916 3.149534 43 H 7.613171 1.080621 9.823963 2.948922 8.471218 44 H 3.135538 8.483208 6.223127 8.494791 1.081424 45 H 9.016617 2.732670 11.352777 2.165018 9.442237 46 H 7.353240 4.039889 8.862670 2.146716 7.014015 47 H 10.746605 5.072575 13.204198 3.408813 10.791490 48 H 9.416198 5.900276 11.155527 3.409578 8.763960 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140964 8.076902 7.520174 8.393514 33 H 5.727309 4.951727 6.827939 6.189570 7.032405 34 H 7.076058 6.504479 8.294645 7.811335 8.625093 35 H 6.233216 4.686438 7.173820 5.873119 7.024612 36 H 7.689887 6.364709 8.749187 7.605093 8.717525 37 H 6.515955 5.551626 7.614037 6.803212 7.744572 38 H 6.946672 5.273880 7.800518 6.349330 7.545188 39 H 8.816278 7.031299 9.703129 8.107492 9.392803 40 H 11.152201 10.244754 12.389575 11.576158 12.589713 41 H 11.226819 9.501254 12.161815 10.581837 11.873461 42 H 9.178196 8.513808 10.292371 9.702693 10.536469 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616560 8.142265 10.323951 8.960391 10.027077 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349499 3.256750 0.000000 34 H 9.985995 2.608695 1.779508 0.000000 35 H 8.266600 3.059483 4.256096 4.744455 0.000000 36 H 9.996929 2.498634 4.714383 4.530201 1.776284 37 H 9.054081 2.475975 4.852737 4.878190 1.774342 38 H 8.712007 4.034416 2.594931 3.459951 3.484897 39 H 10.541855 4.311105 4.529482 4.582908 3.539241 40 H 13.947519 4.494090 6.149526 4.651346 6.448842 41 H 13.018720 5.798432 6.603175 6.119731 5.557040 42 H 11.806645 4.913068 3.585197 2.548467 6.841001 43 H 6.636063 5.145941 4.666831 5.390125 5.922845 44 H 11.003013 6.969290 4.764967 5.189423 7.118213 45 H 4.581693 6.841634 5.921462 7.089534 6.700850 46 H 4.598290 5.573134 4.474292 6.004385 3.824945 47 H 2.675034 8.954897 7.711444 9.130690 8.194659 48 H 2.675932 8.049133 6.686498 8.339387 6.087643 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946962 6.144646 6.058696 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419383 7.185852 4.509527 5.359271 4.685729 43 H 6.815901 5.592976 6.665698 8.345520 9.351617 44 H 7.263753 8.337790 3.666703 4.672422 7.145985 45 H 8.002539 6.731885 7.467781 9.319659 11.188629 46 H 5.531349 4.935359 4.372019 6.015890 9.490362 47 H 9.736093 8.529800 8.827668 10.759598 13.291314 48 H 7.849303 7.213654 6.441278 8.084040 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242434 0.000000 43 H 10.483952 7.607974 0.000000 44 H 5.816739 4.166479 9.292100 0.000000 45 H 11.664035 9.214893 2.259814 10.086286 0.000000 46 H 8.483745 7.969147 4.792888 7.401136 4.297256 47 H 13.212225 11.100635 4.707230 11.247394 2.453508 48 H 10.526890 10.113285 6.344820 8.934406 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892080062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 816 240. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000447 -0.000002846 -0.000001873 2 9 0.000000369 -0.000001853 -0.000000386 3 9 -0.000000379 0.000001208 0.000000214 4 8 -0.000000120 0.000001276 0.000000458 5 7 -0.000000430 -0.000000300 0.000002655 6 7 -0.000000012 -0.000000566 -0.000001051 7 7 0.000000282 0.000000215 0.000003116 8 7 0.000000042 -0.000001063 0.000004980 9 7 -0.000000461 0.000001851 -0.000000490 10 6 -0.000000152 -0.000000008 0.000000345 11 6 0.000000115 -0.000000320 -0.000001342 12 6 0.000000212 -0.000001094 0.000001061 13 6 -0.000000240 0.000000371 0.000000066 14 6 -0.000000141 0.000000880 -0.000002345 15 6 0.000000282 -0.000000491 -0.000001444 16 6 0.000000285 -0.000000603 -0.000000155 17 6 -0.000000215 0.000001690 0.000000637 18 6 0.000000269 -0.000000929 -0.000001600 19 6 -0.000000063 -0.000000347 -0.000000159 20 6 -0.000000413 0.000001954 0.000000490 21 6 0.000000249 -0.000001675 0.000003292 22 6 0.000000491 -0.000002188 -0.000001556 23 6 0.000000025 0.000000950 0.000000384 24 6 0.000000169 -0.000000430 -0.000001208 25 6 -0.000000194 0.000000049 0.000004235 26 6 0.000000202 -0.000001102 -0.000001538 27 6 -0.000000222 0.000000885 -0.000000731 28 6 -0.000000006 -0.000000599 -0.000001188 29 6 -0.000000317 0.000001506 -0.000000560 30 6 -0.000000134 0.000000788 -0.000000882 31 6 0.000000035 0.000001486 -0.000000792 32 1 0.000000286 -0.000001160 -0.000001653 33 1 0.000000146 -0.000001196 0.000001194 34 1 0.000000329 -0.000001974 0.000000807 35 1 -0.000000276 0.000001678 -0.000001977 36 1 -0.000000155 0.000001306 -0.000002279 37 1 -0.000000021 0.000000578 -0.000003383 38 1 -0.000000265 0.000001401 0.000001435 39 1 -0.000000490 0.000002446 0.000000694 40 1 0.000000262 -0.000001157 -0.000000247 41 1 -0.000000586 0.000002989 0.000000713 42 1 0.000000364 -0.000002309 0.000002953 43 1 0.000000697 -0.000003158 -0.000001808 44 1 -0.000000343 0.000001107 0.000005090 45 1 0.000000461 -0.000002177 -0.000001774 46 1 -0.000000229 0.000001487 -0.000000612 47 1 0.000000300 -0.000001119 -0.000001455 48 1 -0.000000456 0.000002567 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005090 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000076 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= 4.87D-11 DEPred=-6.79D-12 R=-7.17D+00 Trust test=-7.17D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.08578564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26940 0.73060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 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1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 -0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 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1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 -0.00000 0.00000 2.06920 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 0.00000 2.08507 A65 2.07217 0.00000 -0.00000 0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 -0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 0.00000 2.10118 A71 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 0.00000 -0.00000 0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 0.00000 2.09198 A81 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 -0.00000 0.00000 3.13372 D5 -2.79910 -0.00000 -0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71981 -0.00000 -0.00000 -0.00000 -0.00000 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0.00554 D25 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 -0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 -0.00000 -0.00000 -0.00000 -0.91719 D31 1.25163 -0.00000 -0.00000 -0.00000 -0.00000 1.25162 D32 -2.98316 -0.00000 -0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 -0.00000 -0.00000 -0.00000 -2.98740 D34 -0.81859 -0.00000 -0.00000 -0.00000 -0.00000 -0.81860 D35 1.22981 -0.00000 -0.00000 -0.00000 -0.00000 1.22980 D36 1.17902 -0.00000 -0.00000 0.00000 -0.00000 1.17901 D37 -2.93536 0.00000 -0.00000 0.00000 -0.00000 -2.93537 D38 -0.88696 0.00000 -0.00000 0.00000 -0.00000 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 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0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 -0.00000 0.00000 -0.00240 D99 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 -0.00000 0.00000 -0.00000 0.01134 D103 0.00403 0.00000 -0.00000 0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 -0.00000 0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 -0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 -0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 -0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.420290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718963 2.571736 2 9 0 -3.568843 -1.114878 1.743978 3 9 0 -7.012117 -1.112371 -1.424084 4 8 0 -0.871095 0.270619 -1.266940 5 7 0 -2.118249 2.042416 0.710890 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809862 2.736462 -0.406726 8 7 0 -3.471563 3.764273 0.718466 9 7 0 8.643709 0.965855 -1.664665 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568574 0.262964 12 6 0 -1.428084 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525819 -0.929201 15 6 0 0.475538 -1.388870 0.874218 16 6 0 -3.968699 -0.894942 0.470485 17 6 0 -3.518007 -0.261950 -1.770236 18 6 0 2.648907 -0.973434 1.062963 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850696 -0.475116 -2.109717 21 6 0 -3.110349 2.667023 1.365001 22 6 0 2.401548 -1.319447 2.369133 23 6 0 -5.723648 -0.901296 -1.120650 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651660 3.756998 -0.358218 26 6 0 5.123765 -0.594135 1.256834 27 6 0 4.009824 -0.135966 -0.835969 28 6 0 6.332509 -0.201085 0.706614 29 6 0 5.213789 0.258797 -1.397588 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630013 0.635290 -1.199674 32 1 0 -1.532179 -2.011899 1.029104 33 1 0 -0.368559 1.026911 1.163425 34 1 0 -1.846970 0.412231 1.940030 35 1 0 -0.149324 -2.116077 -1.698036 36 1 0 -1.796408 -2.689589 -1.361312 37 1 0 -0.407162 -3.491249 -0.606840 38 1 0 -1.060917 1.227219 -1.329401 39 1 0 -2.812355 0.062977 -2.526411 40 1 0 -5.990989 -1.455118 0.952542 41 1 0 -5.211081 -0.316722 -3.119860 42 1 0 -3.525300 2.297363 2.292401 43 1 0 3.084628 -1.357242 3.205623 44 1 0 -2.664891 4.518223 -1.126229 45 1 0 5.105332 -0.931604 2.287838 46 1 0 3.098903 -0.115181 -1.423511 47 1 0 7.238906 -0.227575 1.301987 48 1 0 5.253834 0.591300 -2.429490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938618 4.748933 6.550724 2.775182 1.351247 8 N 7.163050 4.986707 6.395912 4.786428 2.190048 9 N 9.353605 12.848919 15.794992 9.548457 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195813 6.602820 25 C 7.080378 5.384759 6.622719 4.018835 2.089812 26 C 4.705028 8.721807 12.439273 6.561675 7.726333 27 C 4.975407 8.065394 11.080722 4.916748 6.685162 28 C 6.079800 9.997395 13.544347 7.483938 8.743490 29 C 6.293331 9.428205 12.302584 6.086298 7.834907 30 C 6.767833 10.320462 13.487717 7.284353 8.796852 31 C 8.192770 11.710788 14.747767 8.509192 10.032889 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281912 3.894370 7.443694 2.594455 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449328 3.102892 5.175854 37 H 3.818358 4.601055 7.067699 3.847416 5.940174 38 H 5.212752 4.606601 6.395266 0.977250 2.438296 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456307 6.131593 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188820 6.697111 44 H 8.014272 6.386473 7.119738 4.612986 3.131045 45 H 4.436514 8.693140 12.674525 7.056873 7.969421 46 H 4.904955 7.449243 10.160074 3.991772 6.035691 47 H 6.779534 10.853115 14.536367 8.521719 9.646688 48 H 7.116724 9.908002 12.424447 6.242525 8.143423 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676825 12.660580 0.000000 10 C 3.230505 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422998 1.547222 13 C 4.672472 3.426077 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692220 12.926494 2.578010 17 C 5.501464 3.710443 4.733526 12.223992 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852742 5.238436 5.244933 14.224480 3.868080 20 C 6.836809 4.739312 5.279493 13.578417 3.844316 21 C 6.047573 2.198887 1.323798 12.256864 3.604879 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497433 14.498384 4.333290 24 C 2.453698 6.695440 8.589965 5.395712 5.549993 25 C 6.389810 1.323809 1.353345 11.708230 4.126834 26 C 3.743719 7.869911 9.652214 4.833087 6.837284 27 C 2.829701 6.504140 8.579003 4.834629 5.611665 28 C 4.878241 8.727366 10.575634 3.510892 7.936242 29 C 4.214942 7.513475 9.602156 3.512208 6.903759 30 C 5.072153 8.572650 10.557451 2.592130 7.970553 31 C 6.467045 9.703346 11.692510 1.163215 9.288012 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953911 2.732269 4.161703 9.445782 2.160034 34 H 4.058637 3.303134 3.920167 11.106515 2.194103 35 H 2.796798 5.288856 7.173233 9.317555 2.830948 36 H 4.063809 5.509396 6.984551 11.065728 2.767571 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934194 39 H 5.275005 3.556062 4.966224 11.523853 2.708455 40 H 7.583890 6.074436 5.800374 15.062711 4.730981 41 H 7.579307 5.315197 5.866276 13.989918 4.713850 42 H 6.400675 3.228130 2.152204 12.865305 4.014451 43 H 3.358708 7.332361 8.683289 7.747249 5.836504 44 H 7.092512 2.103195 2.149898 11.865650 4.960894 45 H 4.107479 8.278604 9.903399 5.634070 7.128738 46 H 2.448428 5.767295 7.925229 5.654349 4.831231 47 H 5.844945 9.673955 11.445064 3.492674 8.914861 48 H 4.844079 7.654352 9.803568 3.495211 7.231064 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171473 6.703837 8.343151 6.608408 4.731174 27 C 5.220688 5.820204 7.063434 5.376920 4.121369 28 C 7.362930 7.831446 9.446997 7.683563 5.978547 29 C 6.583094 7.086930 8.333334 6.649069 5.506990 30 C 7.545432 8.004270 9.448411 7.706622 6.308485 31 C 8.919913 9.326045 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358797 6.879169 8.610624 6.916177 4.862345 46 H 4.567007 5.222757 6.218408 4.615517 3.712666 47 H 8.302763 8.732963 10.430680 8.659042 6.875662 48 H 7.045929 7.519740 8.582977 6.977654 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309846 6.820057 4.534109 4.997550 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245189 5.578932 5.080777 26 C 9.131359 9.162626 2.511250 10.497060 10.527948 27 C 8.120325 7.586630 2.481812 9.422048 8.958027 28 C 10.327248 10.157320 3.780532 11.685494 11.535635 29 C 9.441340 8.755245 3.761825 10.726035 10.116304 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702538 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621681 5.471771 5.749704 34 H 2.893094 4.124676 4.785627 4.170443 5.119589 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004090 5.346319 4.142315 3.846125 37 H 4.537177 4.632409 4.297347 5.498522 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702269 4.801578 7.094397 4.392806 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949044 6.362533 5.538810 45 H 9.254304 9.553971 2.745194 10.622557 10.893546 46 H 7.358413 6.627613 2.668642 8.615060 7.987274 47 H 11.258204 11.187087 4.656342 12.625292 12.564213 48 H 9.781303 8.837864 4.629392 11.011256 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808014 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631883 7.932292 0.000000 26 C 8.857058 3.028821 11.109147 1.403415 9.055274 27 C 7.962278 3.776223 9.767663 1.402980 7.730381 28 C 9.890757 4.412160 12.213930 2.425587 9.874998 29 C 9.095203 4.958603 11.002274 2.426154 8.670813 30 C 10.003752 5.219999 12.171355 2.803583 9.704542 31 C 11.227683 6.625272 13.442009 4.232498 10.778029 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825261 6.132859 4.645047 3.870572 34 H 2.647805 4.607900 5.110943 6.047230 4.137262 35 H 6.405303 4.866562 5.734296 4.896557 6.523021 36 H 6.152440 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357777 7.591881 38 H 3.678724 5.670390 5.129835 5.621464 3.142204 39 H 4.691796 7.284383 3.373665 7.428691 4.286336 40 H 5.045816 8.512333 2.162479 9.984711 6.327350 41 H 5.781850 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943683 5.168469 8.197944 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494818 1.081424 45 H 9.016604 2.732669 11.352775 2.165018 9.442220 46 H 7.353316 4.039890 8.862680 2.146716 7.014100 47 H 10.746615 5.072575 13.204199 3.408813 10.791497 48 H 9.416281 5.900278 11.155537 3.409577 8.764055 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520172 8.393513 33 H 5.727315 4.951777 6.827954 6.189620 7.032440 34 H 7.076064 6.504516 8.294658 7.811374 8.625120 35 H 6.233220 4.686417 7.173819 5.873098 7.024601 36 H 7.689890 6.364692 8.749186 7.605075 8.717515 37 H 6.515958 5.551593 7.614033 6.803178 7.744552 38 H 6.946670 5.273913 7.800522 6.349364 7.545208 39 H 8.816277 7.031308 9.703129 8.107501 9.392808 40 H 11.152203 10.244764 12.389579 11.576168 12.589721 41 H 11.226818 9.501258 12.161815 10.581842 11.873463 42 H 9.178207 8.513864 10.292393 9.702755 10.536515 43 H 2.922018 4.322265 4.257989 5.323012 5.301395 44 H 9.616566 8.142330 10.323971 8.960466 10.027128 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349536 3.256750 0.000000 34 H 9.986026 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530198 1.776284 37 H 9.054058 2.475975 4.852741 4.878190 1.774342 38 H 8.712030 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947528 4.494091 6.149525 4.651345 6.448836 41 H 13.018723 5.798436 6.603174 6.119730 5.557036 42 H 11.806696 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666826 5.390123 5.922850 44 H 11.003073 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921449 7.089525 6.700863 46 H 4.598290 5.573130 4.474361 6.004434 3.824909 47 H 2.675034 8.954898 7.711449 9.130695 8.194664 48 H 2.675932 8.049130 6.686561 8.339436 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185848 4.509528 5.359265 4.685718 43 H 6.815905 5.592983 6.665690 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002550 6.731904 7.467768 9.319654 11.188628 46 H 5.531321 4.935310 4.372070 6.015904 9.490374 47 H 9.736096 8.529803 8.827666 10.759595 13.291316 48 H 7.849277 7.213608 6.441325 8.084053 11.919396 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816730 4.166479 9.292093 0.000000 45 H 11.664032 9.214882 2.259810 10.086269 0.000000 46 H 8.483752 7.969218 4.792891 7.401225 4.297257 47 H 13.212224 11.100647 4.707228 11.247400 2.453507 48 H 10.526897 10.113363 6.344822 8.934507 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887605442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3652 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2726 1897. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000551 -0.000002589 -0.000001770 2 9 0.000000354 -0.000001881 -0.000000381 3 9 -0.000000214 0.000001225 0.000000269 4 8 -0.000000253 0.000001242 0.000000532 5 7 0.000000242 -0.000000875 0.000002408 6 7 0.000000088 -0.000000190 -0.000001231 7 7 -0.000000256 0.000000387 0.000003241 8 7 0.000000045 -0.000000719 0.000004396 9 7 -0.000000340 0.000001904 -0.000000529 10 6 0.000000011 0.000000107 0.000000133 11 6 0.000000102 -0.000000306 -0.000001336 12 6 0.000000149 -0.000001080 0.000001175 13 6 -0.000000039 0.000000374 0.000000210 14 6 -0.000000100 0.000000899 -0.000002306 15 6 0.000000178 -0.000000910 -0.000001413 16 6 0.000000110 -0.000000618 -0.000000030 17 6 -0.000000353 0.000001668 0.000000421 18 6 0.000000243 -0.000001041 -0.000001313 19 6 0.000000046 -0.000000353 -0.000000074 20 6 -0.000000375 0.000001972 0.000000512 21 6 0.000000145 -0.000001478 0.000003401 22 6 0.000000484 -0.000002341 -0.000001736 23 6 -0.000000194 0.000000954 0.000000218 24 6 0.000000078 -0.000000419 -0.000001220 25 6 -0.000000158 0.000000209 0.000004425 26 6 0.000000231 -0.000001157 -0.000001464 27 6 -0.000000145 0.000000933 -0.000000764 28 6 0.000000152 -0.000000576 -0.000001242 29 6 -0.000000321 0.000001546 -0.000000644 30 6 -0.000000166 0.000000776 -0.000000830 31 6 -0.000000148 0.000001429 -0.000000725 32 1 0.000000236 -0.000001105 -0.000001654 33 1 0.000000185 -0.000001208 0.000001194 34 1 0.000000343 -0.000002041 0.000000867 35 1 -0.000000250 0.000001691 -0.000002024 36 1 -0.000000183 0.000001302 -0.000002296 37 1 -0.000000011 0.000000576 -0.000003358 38 1 -0.000000278 0.000001264 0.000001537 39 1 -0.000000462 0.000002447 0.000000673 40 1 0.000000218 -0.000001147 -0.000000266 41 1 -0.000000560 0.000002980 0.000000742 42 1 0.000000334 -0.000002465 0.000003133 43 1 0.000000612 -0.000003174 -0.000001870 44 1 -0.000000337 0.000001027 0.000005161 45 1 0.000000458 -0.000002201 -0.000001801 46 1 -0.000000256 0.000001513 -0.000000600 47 1 0.000000258 -0.000001143 -0.000001487 48 1 -0.000000455 0.000002593 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005161 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000025 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= -4.09D-12 DEPred=-2.42D-11 R= 1.69D-01 Trust test= 1.69D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.15791042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67574 0.32426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 -0.00000 0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 -0.00000 1.85477 A18 1.91952 0.00000 -0.00000 0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 0.00000 1.87723 A24 1.89490 0.00000 -0.00000 0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 0.00000 -0.00000 0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 0.00000 1.98156 A37 2.10875 0.00000 -0.00000 0.00000 0.00000 2.10875 A38 2.19251 0.00000 -0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 -0.00000 0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 0.00000 0.00000 -0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 -0.00000 0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 -0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 0.00000 2.11074 A50 2.12354 0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 -0.00000 0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 0.00000 -0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 0.00000 2.08539 A62 2.12860 0.00000 -0.00000 0.00000 -0.00000 2.12860 A63 2.12595 0.00000 -0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 -0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 -0.00000 0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10118 0.00000 -0.00000 -0.00000 -0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11010 0.00000 -0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 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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=-3.367803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571736 2 9 0 -3.568843 -1.114874 1.743979 3 9 0 -7.012118 -1.112371 -1.424080 4 8 0 -0.871095 0.270614 -1.266942 5 7 0 -2.118246 2.042416 0.710885 6 7 0 1.546818 -1.022799 0.238436 7 7 0 -1.809859 2.736460 -0.406732 8 7 0 -3.471558 3.764275 0.718460 9 7 0 8.643706 0.965864 -1.664662 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568575 0.262965 12 6 0 -1.428083 0.804228 1.013343 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805900 -2.525822 -0.929198 15 6 0 0.475537 -1.388871 0.874219 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518008 -0.261953 -1.770235 18 6 0 2.648907 -0.973435 1.062964 19 6 0 -5.305006 -1.120570 0.183586 20 6 0 -4.850696 -0.475119 -2.109716 21 6 0 -3.110344 2.667026 1.364996 22 6 0 2.401548 -1.319450 2.369134 23 6 0 -5.723648 -0.901296 -1.120648 24 6 0 3.943671 -0.566211 0.497773 25 6 0 -2.651656 3.756997 -0.358225 26 6 0 5.123766 -0.594147 1.256830 27 6 0 4.009820 -0.135952 -0.835964 28 6 0 6.332509 -0.201095 0.706612 29 6 0 5.213785 0.258814 -1.397582 30 6 0 6.385038 0.229460 -0.627711 31 6 0 7.630011 0.635297 -1.199671 32 1 0 -1.532180 -2.011898 1.029106 33 1 0 -0.368557 1.026911 1.163422 34 1 0 -1.846969 0.412233 1.940028 35 1 0 -0.149325 -2.116081 -1.698034 36 1 0 -1.796409 -2.689592 -1.361309 37 1 0 -0.407164 -3.491252 -0.606836 38 1 0 -1.060916 1.227215 -1.329405 39 1 0 -2.812355 0.062972 -2.526412 40 1 0 -5.990989 -1.455114 0.952545 41 1 0 -5.211082 -0.316727 -3.119859 42 1 0 -3.525296 2.297369 2.292398 43 1 0 3.084628 -1.357244 3.205623 44 1 0 -2.664887 4.518220 -1.126237 45 1 0 5.105335 -0.931628 2.287831 46 1 0 3.098898 -0.115158 -1.423503 47 1 0 7.238908 -0.227594 1.301981 48 1 0 5.253828 0.591327 -2.429481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801192 7 N 5.938620 4.748933 6.550724 2.775182 1.351247 8 N 7.163052 4.986708 6.395914 4.786428 2.190048 9 N 9.353604 12.848917 15.794991 9.548455 11.073473 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976978 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965208 3.828397 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136476 5.195812 6.602817 25 C 7.080381 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721807 12.439273 6.561677 7.726336 27 C 4.975406 8.065391 11.080721 4.916744 6.685150 28 C 6.079799 9.997395 13.544347 7.483939 8.743491 29 C 6.293331 9.428202 12.302583 6.086294 7.834894 30 C 6.767833 10.320460 13.487716 7.284351 8.796846 31 C 8.192770 11.710786 14.747767 8.509190 10.032882 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281915 3.894370 7.443694 2.594455 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102891 5.175855 37 H 3.818356 4.601056 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871470 3.456308 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188821 6.697112 44 H 8.014274 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056877 7.969431 46 H 4.904955 7.449238 10.160072 3.991763 6.035671 47 H 6.779534 10.853116 14.536367 8.521721 9.646693 48 H 7.116723 9.907998 12.424445 6.242518 8.143405 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611989 10.676817 12.660569 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422992 1.547222 13 C 4.672472 3.426077 4.412437 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100883 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692221 12.926492 2.578010 17 C 5.501464 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244935 14.224479 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047570 2.198887 1.323798 12.256854 3.604879 22 C 2.314830 6.472387 7.941181 7.775520 4.816918 23 C 7.397402 5.390797 5.497434 14.498383 4.333290 24 C 2.453697 6.695437 8.589961 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708220 4.126834 26 C 3.743719 7.869914 9.652217 4.833087 6.837285 27 C 2.829702 6.504126 8.578988 4.834629 5.611661 28 C 4.878240 8.727367 10.575635 3.510892 7.936243 29 C 4.214942 7.513461 9.602140 3.512208 6.903755 30 C 5.072153 8.572644 10.557442 2.592131 7.970551 31 C 6.467045 9.703339 11.692500 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953908 2.732269 4.161703 9.445775 2.160033 34 H 4.058635 3.303134 3.920167 11.106510 2.194103 35 H 2.796798 5.288856 7.173233 9.317558 2.830948 36 H 4.063810 5.509396 6.984552 11.065730 2.767571 37 H 3.259722 6.386860 7.986839 10.144118 3.502147 38 H 3.784305 1.920953 4.054827 9.713928 1.934194 39 H 5.275004 3.556063 4.966225 11.523852 2.708455 40 H 7.583890 6.074436 5.800375 15.062709 4.730981 41 H 7.579307 5.315197 5.866278 13.989917 4.713850 42 H 6.400672 3.228130 2.152204 12.865295 4.014451 43 H 3.358708 7.332362 8.683290 7.747248 5.836504 44 H 7.092509 2.103195 2.149898 11.865640 4.960894 45 H 4.107478 8.278614 9.903410 5.634070 7.128741 46 H 2.448429 5.767273 7.925207 5.654349 4.831224 47 H 5.844944 9.673961 11.445070 3.492674 8.914862 48 H 4.844080 7.654331 9.803545 3.495211 7.231058 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171472 6.703840 8.343151 6.608406 4.731174 27 C 5.220688 5.820194 7.063431 5.376925 4.121370 28 C 7.362930 7.831446 9.446997 7.683561 5.978547 29 C 6.583095 7.086921 8.333331 6.649074 5.506990 30 C 7.545432 8.004266 9.448409 7.706624 6.308485 31 C 8.919913 9.326040 10.747602 9.012792 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358795 6.879176 8.610626 6.916171 4.862344 46 H 4.567008 5.222742 6.218402 4.615526 3.712667 47 H 8.302762 8.732967 10.430682 8.659039 6.875662 48 H 7.045930 7.519727 8.582973 6.977662 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820056 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131360 9.162627 2.511249 10.497060 10.527949 27 C 8.120322 7.586628 2.481812 9.422046 8.958026 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441337 8.755243 3.761825 10.726032 10.116303 30 C 10.472353 9.980839 4.273642 11.795674 11.354932 31 C 11.817830 11.198612 5.702538 13.126734 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471771 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142316 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094395 4.392808 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792389 4.898225 7.949043 6.362533 5.538811 45 H 9.254305 9.553973 2.745193 10.622558 10.893547 46 H 7.358409 6.627609 2.668642 8.615056 7.987271 47 H 11.258205 11.187088 4.656342 12.625292 12.564214 48 H 9.781298 8.837861 4.629392 11.011253 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808010 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932288 0.000000 26 C 8.857061 3.028821 11.109147 1.403415 9.055278 27 C 7.962264 3.776223 9.767661 1.402980 7.730366 28 C 9.890757 4.412160 12.213930 2.425587 9.874999 29 C 9.095189 4.958603 11.002272 2.426154 8.670797 30 C 10.003744 5.219999 12.171355 2.803583 9.704534 31 C 11.227674 6.625272 13.442008 4.232498 10.778020 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645044 3.870572 34 H 2.647805 4.607901 5.110943 6.047227 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357778 7.591881 38 H 3.678724 5.670392 5.129835 5.621462 3.142204 39 H 4.691797 7.284383 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984710 6.327350 41 H 5.781852 9.438571 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197940 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471213 44 H 3.135537 8.483205 6.223119 8.494815 1.081424 45 H 9.016614 2.732669 11.352776 2.165018 9.442232 46 H 7.353296 4.039890 8.862677 2.146716 7.014077 47 H 10.746620 5.072575 13.204199 3.408813 10.791503 48 H 9.416260 5.900277 11.155534 3.409578 8.764032 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727318 4.951765 6.827955 6.189609 7.032434 34 H 7.076066 6.504507 8.294658 7.811365 8.625116 35 H 6.233217 4.686423 7.173818 5.873104 7.024603 36 H 7.689888 6.364696 8.749185 7.605080 8.717517 37 H 6.515954 5.551602 7.614031 6.803186 7.744555 38 H 6.946673 5.273905 7.800524 6.349356 7.545205 39 H 8.816278 7.031305 9.703129 8.107499 9.392807 40 H 11.152203 10.244761 12.389579 11.576166 12.589720 41 H 11.226819 9.501257 12.161815 10.581840 11.873463 42 H 9.178210 8.513851 10.292393 9.702741 10.536507 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616570 8.142315 10.323973 8.960449 10.027120 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349530 3.256750 0.000000 34 H 9.986021 2.608694 1.779508 0.000000 35 H 8.266590 3.059483 4.256101 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054062 2.475975 4.852741 4.878191 1.774342 38 H 8.712027 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529481 4.582908 3.539239 40 H 13.947526 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798435 6.603174 6.119730 5.557036 42 H 11.806688 4.913064 3.585198 2.548466 6.840999 43 H 6.636064 5.145942 4.666827 5.390124 5.922849 44 H 11.003063 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921458 7.089532 6.700858 46 H 4.598290 5.573131 4.474343 6.004421 3.824920 47 H 2.675034 8.954897 7.711453 9.130698 8.194661 48 H 2.675932 8.049131 6.686546 8.339424 6.087621 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665692 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002545 6.731895 7.467774 9.319656 11.188629 46 H 5.531330 4.935324 4.372055 6.015899 9.490370 47 H 9.736093 8.529799 8.827669 10.759597 13.291316 48 H 7.849284 7.213620 6.441313 8.084050 11.919393 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292095 0.000000 45 H 11.664033 9.214891 2.259811 10.086281 0.000000 46 H 8.483750 7.969199 4.792890 7.401200 4.297257 47 H 13.212225 11.100651 4.707229 11.247407 2.453507 48 H 10.526895 10.113344 6.344821 8.934482 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888360333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2529 2094. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3243 503. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000535 -0.000002598 -0.000001777 2 9 0.000000358 -0.000001883 -0.000000367 3 9 -0.000000230 0.000001222 0.000000262 4 8 -0.000000236 0.000001229 0.000000522 5 7 0.000000047 -0.000000795 0.000002582 6 7 0.000000064 -0.000000224 -0.000001235 7 7 -0.000000129 0.000000338 0.000003174 8 7 0.000000037 -0.000000882 0.000004558 9 7 -0.000000322 0.000001902 -0.000000538 10 6 -0.000000027 0.000000073 0.000000165 11 6 0.000000094 -0.000000316 -0.000001336 12 6 0.000000166 -0.000001096 0.000001161 13 6 -0.000000071 0.000000374 0.000000196 14 6 -0.000000100 0.000000897 -0.000002307 15 6 0.000000197 -0.000000888 -0.000001413 16 6 0.000000110 -0.000000603 -0.000000094 17 6 -0.000000327 0.000001668 0.000000469 18 6 0.000000234 -0.000001019 -0.000001372 19 6 0.000000056 -0.000000354 -0.000000076 20 6 -0.000000373 0.000001974 0.000000510 21 6 0.000000179 -0.000001471 0.000003343 22 6 0.000000464 -0.000002351 -0.000001678 23 6 -0.000000171 0.000000947 0.000000256 24 6 0.000000116 -0.000000414 -0.000001212 25 6 -0.000000184 0.000000294 0.000004354 26 6 0.000000267 -0.000001141 -0.000001462 27 6 -0.000000136 0.000000938 -0.000000798 28 6 0.000000143 -0.000000541 -0.000001334 29 6 -0.000000213 0.000001536 -0.000000594 30 6 -0.000000101 0.000000795 -0.000000865 31 6 -0.000000327 0.000001376 -0.000000643 32 1 0.000000246 -0.000001102 -0.000001658 33 1 0.000000194 -0.000001205 0.000001193 34 1 0.000000351 -0.000002032 0.000000847 35 1 -0.000000252 0.000001689 -0.000002021 36 1 -0.000000176 0.000001303 -0.000002293 37 1 -0.000000012 0.000000580 -0.000003360 38 1 -0.000000283 0.000001297 0.000001527 39 1 -0.000000467 0.000002453 0.000000670 40 1 0.000000223 -0.000001149 -0.000000272 41 1 -0.000000566 0.000002983 0.000000734 42 1 0.000000372 -0.000002429 0.000003043 43 1 0.000000631 -0.000003171 -0.000001851 44 1 -0.000000332 0.000001043 0.000005142 45 1 0.000000449 -0.000002187 -0.000001792 46 1 -0.000000265 0.000001500 -0.000000604 47 1 0.000000236 -0.000001133 -0.000001482 48 1 -0.000000468 0.000002572 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000010 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= -5.37D-11 DEPred=-3.37D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.64032760D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 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0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 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0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.893717D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718961 2.571736 2 9 0 -3.568843 -1.114878 1.743978 3 9 0 -7.012116 -1.112372 -1.424083 4 8 0 -0.871095 0.270620 -1.266940 5 7 0 -2.118250 2.042416 0.710890 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809864 2.736463 -0.406726 8 7 0 -3.471566 3.764272 0.718467 9 7 0 8.643710 0.965852 -1.664666 10 6 0 -1.558202 -0.216466 -0.142142 11 6 0 -0.888702 -1.568573 0.262964 12 6 0 -1.428085 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473978 14 6 0 -0.805898 -2.525818 -0.929202 15 6 0 0.475538 -1.388869 0.874218 16 6 0 -3.968698 -0.894942 0.470485 17 6 0 -3.518007 -0.261950 -1.770236 18 6 0 2.648908 -0.973433 1.062963 19 6 0 -5.305006 -1.120573 0.183584 20 6 0 -4.850696 -0.475116 -2.109717 21 6 0 -3.110351 2.667023 1.365001 22 6 0 2.401548 -1.319445 2.369134 23 6 0 -5.723647 -0.901296 -1.120650 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651663 3.756998 -0.358218 26 6 0 5.123766 -0.594136 1.256834 27 6 0 4.009824 -0.135966 -0.835969 28 6 0 6.332509 -0.201087 0.706614 29 6 0 5.213791 0.258797 -1.397588 30 6 0 6.385041 0.229454 -0.627713 31 6 0 7.630014 0.635288 -1.199674 32 1 0 -1.532178 -2.011898 1.029104 33 1 0 -0.368560 1.026912 1.163425 34 1 0 -1.846971 0.412231 1.940030 35 1 0 -0.149323 -2.116075 -1.698037 36 1 0 -1.796407 -2.689588 -1.361312 37 1 0 -0.407161 -3.491247 -0.606841 38 1 0 -1.060918 1.227220 -1.329401 39 1 0 -2.812355 0.062977 -2.526412 40 1 0 -5.990988 -1.455118 0.952542 41 1 0 -5.211081 -0.316723 -3.119860 42 1 0 -3.525302 2.297362 2.292401 43 1 0 3.084628 -1.357239 3.205624 44 1 0 -2.664895 4.518222 -1.126228 45 1 0 5.105332 -0.931605 2.287838 46 1 0 3.098904 -0.115180 -1.423511 47 1 0 7.238907 -0.227577 1.301987 48 1 0 5.253835 0.591299 -2.429490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128161 4.801196 7 N 5.938617 4.748932 6.550723 2.775182 1.351247 8 N 7.163049 4.986706 6.395911 4.786428 2.190048 9 N 9.353605 12.848920 15.794993 9.548458 11.073484 10 C 3.865672 2.899528 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419783 2.918584 14 C 3.914548 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256533 9.976978 4.400743 5.651999 19 C 6.534988 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135652 4.664767 21 C 5.965204 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195813 6.602822 25 C 7.080378 5.384758 6.622717 4.018834 2.089811 26 C 4.705028 8.721807 12.439273 6.561676 7.726335 27 C 4.975407 8.065395 11.080723 4.916749 6.685164 28 C 6.079800 9.997395 13.544347 7.483939 8.743493 29 C 6.293331 9.428206 12.302585 6.086300 7.834909 30 C 6.767833 10.320462 13.487717 7.284354 8.796855 31 C 8.192770 11.710788 14.747768 8.509193 10.032892 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281912 3.894370 7.443694 2.594454 2.073030 34 H 3.417223 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449328 3.102892 5.175854 37 H 3.818359 4.601055 7.067699 3.847416 5.940174 38 H 5.212752 4.606600 6.395266 0.977250 2.438296 39 H 6.468847 4.493978 4.498285 2.323333 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223910 41 H 8.359243 5.195278 2.598547 4.755393 5.459467 42 H 5.871467 3.456306 6.131592 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697111 44 H 8.014271 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693140 12.674525 7.056874 7.969423 46 H 4.904955 7.449243 10.160075 3.991773 6.035693 47 H 6.779534 10.853115 14.536367 8.521720 9.646691 48 H 7.116724 9.908003 12.424448 6.242526 8.143425 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952026 2.254708 0.000000 9 N 7.611989 10.676829 12.660584 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.423000 1.547222 13 C 4.672473 3.426077 4.412435 11.827511 1.535093 14 C 3.026173 5.382613 7.027505 10.100879 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692218 12.926495 2.578009 17 C 5.501465 3.710443 4.733525 12.223993 2.548253 18 C 1.377274 5.983641 7.747563 6.865744 4.441290 19 C 6.852742 5.238435 5.244932 14.224481 3.868080 20 C 6.836810 4.739312 5.279492 13.578418 3.844316 21 C 6.047575 2.198887 1.323798 12.256867 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390796 5.497431 14.498385 4.333290 24 C 2.453698 6.695442 8.589968 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708235 4.126834 26 C 3.743719 7.869913 9.652217 4.833087 6.837285 27 C 2.829701 6.504142 8.579005 4.834629 5.611666 28 C 4.878241 8.727369 10.575637 3.510892 7.936243 29 C 4.214942 7.513478 9.602159 3.512208 6.903760 30 C 5.072153 8.572654 10.557454 2.592130 7.970554 31 C 6.467045 9.703350 11.692514 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953912 2.732269 4.161703 9.445784 2.160034 34 H 4.058638 3.303134 3.920167 11.106516 2.194103 35 H 2.796797 5.288856 7.173233 9.317555 2.830948 36 H 4.063809 5.509396 6.984551 11.065727 2.767571 37 H 3.259720 6.386861 7.986838 10.144112 3.502147 38 H 3.784307 1.920954 4.054827 9.713934 1.934194 39 H 5.275006 3.556062 4.966224 11.523854 2.708455 40 H 7.583890 6.074435 5.800372 15.062711 4.730981 41 H 7.579308 5.315197 5.866275 13.989919 4.713850 42 H 6.400676 3.228130 2.152204 12.865308 4.014450 43 H 3.358708 7.332361 8.683289 7.747249 5.836503 44 H 7.092513 2.103195 2.149898 11.865656 4.960894 45 H 4.107479 8.278607 9.903402 5.634070 7.128739 46 H 2.448428 5.767297 7.925232 5.654349 4.831232 47 H 5.844945 9.673959 11.445068 3.492674 8.914862 48 H 4.844079 7.654355 9.803572 3.495211 7.231065 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567737 7.048567 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703839 8.343151 6.608408 4.731174 27 C 5.220688 5.820205 7.063435 5.376920 4.121369 28 C 7.362930 7.831447 9.446998 7.683562 5.978547 29 C 6.583094 7.086932 8.333335 6.649068 5.506990 30 C 7.545432 8.004272 9.448412 7.706622 6.308485 31 C 8.919913 9.326047 10.747605 9.012789 7.719117 32 H 1.094335 2.818094 2.631795 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879170 8.610625 6.916177 4.862345 46 H 4.567007 5.222759 6.218408 4.615517 3.712666 47 H 8.302763 8.732965 10.430681 8.659041 6.875662 48 H 7.045930 7.519742 8.582978 6.977654 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823787 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820059 4.534108 4.997549 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804684 1.470268 9.270603 9.173233 25 C 4.905291 4.346986 7.245190 5.578931 5.080776 26 C 9.131359 9.162627 2.511249 10.497060 10.527949 27 C 8.120326 7.586631 2.481812 9.422048 8.958028 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441340 8.755246 3.761825 10.726035 10.116305 30 C 10.472355 9.980841 4.273642 11.795675 11.354934 31 C 11.817833 11.198614 5.702538 13.126736 12.563013 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471771 5.749704 34 H 2.893094 4.124676 4.785628 4.170443 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392805 5.368608 43 H 7.579189 8.339882 2.219944 8.920465 9.591681 44 H 5.792387 4.898223 7.949046 6.362531 5.538809 45 H 9.254304 9.553972 2.745194 10.622557 10.893546 46 H 7.358414 6.627614 2.668642 8.615060 7.987275 47 H 11.258205 11.187087 4.656342 12.625292 12.564214 48 H 9.781303 8.837866 4.629392 11.011257 10.165680 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808016 2.539194 9.807581 0.000000 25 C 2.089958 7.664441 5.631882 7.932295 0.000000 26 C 8.857060 3.028821 11.109147 1.403415 9.055277 27 C 7.962280 3.776223 9.767663 1.402980 7.730384 28 C 9.890760 4.412160 12.213931 2.425587 9.875002 29 C 9.095206 4.958603 11.002275 2.426154 8.670817 30 C 10.003755 5.219999 12.171356 2.803583 9.704546 31 C 11.227686 6.625272 13.442009 4.232498 10.778034 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645049 3.870572 34 H 2.647805 4.607900 5.110943 6.047231 4.137262 35 H 6.405303 4.866563 5.734296 4.896556 6.523021 36 H 6.152439 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357776 7.591881 38 H 3.678724 5.670391 5.129835 5.621465 3.142204 39 H 4.691795 7.284383 3.373665 7.428692 4.286336 40 H 5.045814 8.512332 2.162479 9.984711 6.327348 41 H 5.781849 9.438571 2.145062 9.846777 5.547295 42 H 1.081159 6.943683 5.168468 8.197946 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483204 6.223117 8.494821 1.081424 45 H 9.016606 2.732669 11.352775 2.165018 9.442223 46 H 7.353318 4.039890 8.862681 2.146716 7.014103 47 H 10.746618 5.072575 13.204199 3.408813 10.791501 48 H 9.416284 5.900278 11.155538 3.409577 8.764059 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520171 8.393513 33 H 5.727317 4.951779 6.827956 6.189622 7.032442 34 H 7.076065 6.504517 8.294659 7.811375 8.625122 35 H 6.233219 4.686417 7.173819 5.873097 7.024600 36 H 7.689889 6.364691 8.749185 7.605075 8.717515 37 H 6.515957 5.551592 7.614032 6.803177 7.744551 38 H 6.946672 5.273914 7.800524 6.349366 7.545210 39 H 8.816278 7.031309 9.703130 8.107503 9.392809 40 H 11.152203 10.244764 12.389579 11.576169 12.589721 41 H 11.226819 9.501259 12.161816 10.581843 11.873464 42 H 9.178209 8.513866 10.292396 9.702757 10.536518 43 H 2.922018 4.322265 4.257989 5.323012 5.301395 44 H 9.616570 8.142333 10.323975 8.960470 10.027132 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349538 3.256750 0.000000 34 H 9.986027 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996917 2.498634 4.714385 4.530198 1.776284 37 H 9.054056 2.475975 4.852741 4.878191 1.774342 38 H 8.712032 4.034417 2.594931 3.459952 3.484898 39 H 10.541862 4.311108 4.529481 4.582908 3.539239 40 H 13.947528 4.494091 6.149524 4.651345 6.448836 41 H 13.018724 5.798435 6.603174 6.119730 5.557036 42 H 11.806699 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922850 44 H 11.003078 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921451 7.089526 6.700863 46 H 4.598290 5.573130 4.474362 6.004435 3.824908 47 H 2.675034 8.954898 7.711452 9.130696 8.194663 48 H 2.675932 8.049130 6.686563 8.339437 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592984 6.665690 8.345517 9.351618 44 H 7.263750 8.337789 3.666704 4.672415 7.145977 45 H 8.002550 6.731903 7.467769 9.319654 11.188628 46 H 5.531321 4.935309 4.372071 6.015905 9.490374 47 H 9.736096 8.529802 8.827668 10.759596 13.291316 48 H 7.849277 7.213607 6.441327 8.084055 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607973 0.000000 44 H 5.816728 4.166479 9.292093 0.000000 45 H 11.664033 9.214884 2.259810 10.086272 0.000000 46 H 8.483753 7.969220 4.792891 7.401227 4.297257 47 H 13.212224 11.100649 4.707228 11.247405 2.453507 48 H 10.526899 10.113365 6.344822 8.934512 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887356586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3456 3180. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000501 -0.000002547 -0.000001744 2 9 0.000000348 -0.000001885 -0.000000374 3 9 -0.000000230 0.000001220 0.000000262 4 8 -0.000000252 0.000001205 0.000000534 5 7 -0.000000028 -0.000000850 0.000002737 6 7 0.000000066 -0.000000143 -0.000001234 7 7 -0.000000140 0.000000297 0.000003125 8 7 0.000000022 -0.000000964 0.000004607 9 7 -0.000000339 0.000001898 -0.000000529 10 6 -0.000000040 0.000000075 0.000000152 11 6 0.000000090 -0.000000323 -0.000001332 12 6 0.000000178 -0.000001097 0.000001182 13 6 -0.000000078 0.000000366 0.000000207 14 6 -0.000000090 0.000000910 -0.000002307 15 6 0.000000239 -0.000000968 -0.000001425 16 6 0.000000098 -0.000000586 -0.000000131 17 6 -0.000000299 0.000001655 0.000000502 18 6 0.000000210 -0.000001024 -0.000001452 19 6 0.000000110 -0.000000355 -0.000000032 20 6 -0.000000356 0.000001984 0.000000494 21 6 0.000000228 -0.000001439 0.000003295 22 6 0.000000467 -0.000002393 -0.000001678 23 6 -0.000000208 0.000000944 0.000000257 24 6 0.000000132 -0.000000407 -0.000001192 25 6 -0.000000187 0.000000434 0.000004323 26 6 0.000000227 -0.000001166 -0.000001445 27 6 -0.000000162 0.000000936 -0.000000781 28 6 0.000000150 -0.000000570 -0.000001261 29 6 -0.000000284 0.000001548 -0.000000648 30 6 -0.000000148 0.000000784 -0.000000841 31 6 -0.000000182 0.000001423 -0.000000708 32 1 0.000000246 -0.000001085 -0.000001663 33 1 0.000000201 -0.000001206 0.000001193 34 1 0.000000367 -0.000002029 0.000000828 35 1 -0.000000256 0.000001682 -0.000002021 36 1 -0.000000170 0.000001304 -0.000002292 37 1 -0.000000013 0.000000582 -0.000003357 38 1 -0.000000285 0.000001289 0.000001537 39 1 -0.000000470 0.000002450 0.000000662 40 1 0.000000210 -0.000001146 -0.000000281 41 1 -0.000000570 0.000002982 0.000000723 42 1 0.000000405 -0.000002425 0.000002991 43 1 0.000000638 -0.000003177 -0.000001835 44 1 -0.000000327 0.000001051 0.000005125 45 1 0.000000452 -0.000002200 -0.000001810 46 1 -0.000000264 0.000001515 -0.000000595 47 1 0.000000257 -0.000001146 -0.000001483 48 1 -0.000000464 0.000002596 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005125 RMS 0.000001400 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 0.000000026 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 Trust test= 0.00D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.35521993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 -0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00001 -0.00001 0.00662 D2 3.12085 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11229 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 0.00000 0.00000 0.00000 0.00000 1.10104 D12 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D13 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 D14 -2.07607 0.00000 0.00000 0.00001 0.00001 -2.07606 D15 -0.01680 0.00000 0.00000 0.00001 0.00001 -0.01679 D16 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D17 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11348 0.00000 0.00000 -0.00000 -0.00000 -3.11348 D19 0.03504 -0.00000 0.00000 -0.00001 -0.00001 0.03503 D20 -0.00705 0.00000 0.00000 0.00001 0.00001 -0.00704 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 -0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13433 -0.00000 0.00000 0.00000 0.00000 -3.13433 D24 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D26 0.00726 -0.00000 0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00001 0.00001 -0.91718 D31 1.25162 0.00000 0.00000 0.00001 0.00001 1.25163 D32 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D33 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98740 D34 -0.81860 0.00000 0.00000 0.00001 0.00001 -0.81859 D35 1.22980 0.00000 0.00000 0.00001 0.00001 1.22981 D36 1.17901 0.00000 0.00000 0.00001 0.00001 1.17902 D37 -2.93536 -0.00000 0.00000 0.00001 0.00001 -2.93536 D38 -0.88697 0.00000 0.00000 0.00001 0.00001 -0.88696 D39 1.15990 0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 -0.00000 -0.00000 -0.96683 D46 -3.05141 0.00000 0.00000 -0.00000 -0.00000 -3.05141 D47 1.13180 0.00000 0.00000 -0.00000 -0.00000 1.13180 D48 -3.09521 0.00000 0.00000 0.00000 0.00000 -3.09521 D49 0.05236 0.00000 0.00000 0.00000 0.00000 0.05236 D50 1.12805 0.00000 0.00000 0.00000 0.00000 1.12805 D51 -2.00756 0.00000 0.00000 0.00000 0.00000 -2.00756 D52 -0.98448 -0.00000 0.00000 0.00000 0.00000 -0.98448 D53 2.16309 0.00000 0.00000 0.00000 0.00000 2.16309 D54 1.12694 0.00000 0.00000 0.00000 0.00000 1.12694 D55 -0.97573 0.00000 0.00000 0.00000 0.00000 -0.97573 D56 -3.06462 0.00000 0.00000 0.00000 0.00000 -3.06462 D57 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 0.00000 0.00000 3.10942 D59 1.02053 -0.00000 0.00000 0.00000 0.00000 1.02053 D60 -3.11792 0.00000 0.00000 0.00000 0.00000 -3.11792 D61 1.06260 0.00000 0.00000 0.00000 0.00000 1.06260 D62 -1.02629 0.00000 0.00000 0.00000 0.00000 -1.02629 D63 1.93477 0.00000 0.00000 0.00002 0.00002 1.93479 D64 -1.23770 0.00000 0.00000 0.00002 0.00002 -1.23768 D65 -2.16757 0.00000 0.00000 0.00002 0.00002 -2.16755 D66 0.94314 0.00000 0.00000 0.00002 0.00002 0.94317 D67 -0.10332 0.00000 0.00000 0.00002 0.00002 -0.10330 D68 3.00739 0.00000 0.00000 0.00002 0.00002 3.00742 D69 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 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0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00001 -0.00001 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.286338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718992 2.571736 2 9 0 -3.568841 -1.114852 1.743991 3 9 0 -7.012126 -1.112363 -1.424057 4 8 0 -0.871097 0.270587 -1.266956 5 7 0 -2.118224 2.042417 0.710860 6 7 0 1.546811 -1.022803 0.238439 7 7 0 -1.809840 2.736447 -0.406767 8 7 0 -3.471518 3.764291 0.718429 9 7 0 8.643686 0.965926 -1.664639 10 6 0 -1.558201 -0.216480 -0.142149 11 6 0 -0.888709 -1.568587 0.262969 12 6 0 -1.428069 0.804226 1.013326 13 6 0 -3.036807 -0.461684 -0.473974 14 6 0 -0.805909 -2.525844 -0.929187 15 6 0 0.475533 -1.388886 0.874222 16 6 0 -3.968700 -0.894930 0.470498 17 6 0 -3.518012 -0.261972 -1.770234 18 6 0 2.648901 -0.973447 1.062965 19 6 0 -5.305010 -1.120554 0.183604 20 6 0 -4.850703 -0.475133 -2.109707 21 6 0 -3.110310 2.667045 1.364973 22 6 0 2.401547 -1.319476 2.369132 23 6 0 -5.723655 -0.901293 -1.120631 24 6 0 3.943663 -0.566211 0.497777 25 6 0 -2.651624 3.756994 -0.358263 26 6 0 5.123768 -0.594202 1.256817 27 6 0 4.009799 -0.135883 -0.835939 28 6 0 6.332508 -0.201134 0.706603 29 6 0 5.213761 0.258899 -1.397552 30 6 0 6.385023 0.229491 -0.627698 31 6 0 7.629993 0.635346 -1.199653 32 1 0 -1.532188 -2.011901 1.029114 33 1 0 -0.368540 1.026902 1.163398 34 1 0 -1.846953 0.412243 1.940017 35 1 0 -0.149331 -2.116113 -1.698025 36 1 0 -1.796419 -2.689612 -1.361297 37 1 0 -0.407179 -3.491273 -0.606816 38 1 0 -1.060912 1.227188 -1.329427 39 1 0 -2.812360 0.062939 -2.526417 40 1 0 -5.990993 -1.455084 0.952569 41 1 0 -5.211091 -0.316751 -3.119852 42 1 0 -3.525257 2.297400 2.292381 43 1 0 3.084629 -1.357273 3.205621 44 1 0 -2.664853 4.518210 -1.126282 45 1 0 5.105347 -0.931743 2.287798 46 1 0 3.098868 -0.115047 -1.423464 47 1 0 7.238916 -0.227677 1.301958 48 1 0 5.253793 0.591467 -2.429434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617036 4.273532 6.296783 0.000000 5 N 5.082230 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333391 8.719365 3.128155 4.801170 7 N 5.938639 4.748932 6.550726 2.775181 1.351247 8 N 7.163068 4.986711 6.395929 4.786430 2.190048 9 N 9.353603 12.848900 15.794987 9.548442 11.073416 10 C 3.865683 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678675 2.966419 6.387163 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918587 14 C 3.914538 4.095189 6.384352 2.817510 5.028015 15 C 1.750722 4.145908 7.837321 3.025212 4.304428 16 C 5.229349 1.352789 3.591526 3.737957 3.479948 17 C 6.259280 3.616596 3.612733 2.746465 3.664074 18 C 2.538467 6.256526 9.976975 4.400744 5.651982 19 C 6.534989 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135649 4.664772 21 C 5.965222 3.828401 6.106291 4.205251 1.342482 22 C 1.712682 6.006514 10.151277 5.143893 5.872011 23 C 7.496051 3.590946 1.340439 4.994200 5.001892 24 C 3.979873 7.634905 11.136474 5.195808 6.602788 25 C 7.080399 5.384761 6.622729 4.018835 2.089813 26 C 4.705028 8.721805 12.439273 6.561684 7.726337 27 C 4.975406 8.065371 11.080714 4.916720 6.685076 28 C 6.079799 9.997389 13.544347 7.483942 8.743479 29 C 6.293330 9.428180 12.302576 6.086270 7.834816 30 C 6.767832 10.320445 13.487712 7.284341 8.796798 31 C 8.192769 11.710769 14.747763 8.509178 10.032828 32 H 2.768923 2.337457 6.070992 3.304350 4.108797 33 H 3.281934 3.894371 7.443696 2.594455 2.073030 34 H 3.417238 2.309837 6.349837 3.355151 2.059583 35 H 4.381168 4.954094 6.941219 2.530435 5.193519 36 H 4.784075 3.906938 5.449335 3.102886 5.175857 37 H 3.818340 4.601063 7.067703 3.847414 5.940174 38 H 5.212768 4.606599 6.395264 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323330 3.857476 40 H 6.936273 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459474 42 H 5.871482 3.456313 6.131611 4.880719 2.132127 43 H 2.447494 6.816435 11.110282 6.188831 6.697118 44 H 8.014293 6.386475 7.119748 4.612987 3.131046 45 H 4.436513 8.693147 12.674528 7.056894 7.969463 46 H 4.904954 7.449210 10.160062 3.991720 6.035565 47 H 6.779533 10.853114 14.536369 8.521730 9.646698 48 H 7.116723 9.907971 12.424436 6.242483 8.143301 6 7 8 9 10 6 N 0.000000 7 N 5.080881 0.000000 8 N 6.951998 2.254707 0.000000 9 N 7.611990 10.676759 12.660491 0.000000 10 C 3.230495 2.975420 4.499768 10.382416 0.000000 11 C 2.496044 4.453128 5.942890 10.050173 1.562221 12 C 3.576086 2.428145 3.608966 10.422950 1.547223 13 C 4.672466 3.426078 4.412445 11.827496 1.535093 14 C 3.026182 5.382611 7.027511 10.100901 2.553142 15 C 1.298411 4.886945 6.492974 8.871848 2.558050 16 C 5.521871 4.314762 4.692228 12.926479 2.578010 17 C 5.501460 3.710446 4.733539 12.223984 2.548252 18 C 1.377274 5.983628 7.747542 6.865744 4.441285 19 C 6.852737 5.238436 5.244945 14.224469 3.868080 20 C 6.836806 4.739314 5.279509 13.578412 3.844315 21 C 6.047547 2.198886 1.323798 12.256784 3.604882 22 C 2.314830 6.472395 7.941183 7.775518 4.816921 23 C 7.397399 5.390798 5.497448 14.498377 4.333290 24 C 2.453698 6.695411 8.589926 5.395712 5.549984 25 C 6.389787 1.323810 1.353345 11.708147 4.126837 26 C 3.743717 7.869921 9.652216 4.833087 6.837287 27 C 2.829704 6.504049 8.578899 4.834629 5.611636 28 C 4.878239 8.727360 10.575617 3.510892 7.936240 29 C 4.214944 7.513379 9.602042 3.512209 6.903730 30 C 5.072153 8.572597 10.557380 2.592131 7.970537 31 C 6.467045 9.703285 11.692428 1.163215 9.287994 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953880 2.732271 4.161702 9.445726 2.160033 34 H 4.058615 3.303134 3.920168 11.106467 2.194102 35 H 2.796805 5.288853 7.173236 9.317576 2.830948 36 H 4.063815 5.509394 6.984560 11.065748 2.767572 37 H 3.259735 6.386859 7.986842 10.144149 3.502147 38 H 3.784294 1.920952 4.054827 9.713900 1.934193 39 H 5.275001 3.556066 4.966237 11.523847 2.708454 40 H 7.583886 6.074436 5.800384 15.062699 4.730982 41 H 7.579305 5.315200 5.866295 13.989916 4.713849 42 H 6.400648 3.228129 2.152204 12.865224 4.014454 43 H 3.358708 7.332374 8.683294 7.747245 5.836509 44 H 7.092489 2.103195 2.149898 11.865563 4.960896 45 H 4.107474 8.278653 9.903447 5.634070 7.128752 46 H 2.448433 5.767157 7.925083 5.654350 4.831185 47 H 5.844943 9.673972 11.445073 3.492673 8.914865 48 H 4.844082 7.654217 9.803413 3.495211 7.231024 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907368 3.874773 2.487378 0.000000 16 C 3.159625 3.104287 1.395763 3.823904 4.489787 17 C 3.571329 3.640446 1.397044 3.631526 4.920517 18 C 3.675442 4.447951 5.911968 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843041 5.827832 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629886 6.126951 5.435961 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073099 5.090642 2.798316 5.182667 6.530476 24 C 4.940821 5.567709 7.048559 5.332431 3.584192 25 C 5.644078 3.478101 4.237807 6.573179 6.146399 26 C 6.171470 6.703839 8.343152 6.608398 4.731172 27 C 5.220691 5.820136 7.063414 5.376956 4.121371 28 C 7.362929 7.831436 9.446995 7.683560 5.978546 29 C 6.583097 7.086862 8.333313 6.649104 5.506991 30 C 7.545433 8.004229 9.448399 7.706639 6.308485 31 C 8.919914 9.326000 10.747591 9.012808 7.719117 32 H 1.094335 2.818095 2.631791 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146348 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126327 35 H 2.166094 4.185089 3.545835 1.090911 2.745135 36 H 2.172297 4.240451 2.699920 1.093000 3.442557 37 H 2.164513 4.703019 4.013851 1.093143 2.718949 38 H 3.222070 2.408774 2.736466 3.782918 3.749743 39 H 3.760717 3.872408 2.130288 3.644007 4.947968 40 H 5.149925 5.091999 3.427693 5.618952 6.467339 41 H 5.629704 5.714106 3.427708 5.393026 7.031344 42 H 5.100564 2.874674 3.937493 6.406015 5.621939 43 H 4.948865 5.462844 7.198158 5.796419 3.499114 44 H 6.491056 4.461080 5.036189 7.287881 6.982680 45 H 6.358790 6.879199 8.610634 6.916148 4.862340 46 H 4.567013 5.222659 6.218376 4.615576 3.712669 47 H 8.302760 8.732969 10.430684 8.659029 6.875661 48 H 7.045935 7.519650 8.582949 6.977705 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771549 4.309858 6.820037 4.534120 4.997564 22 C 6.660713 7.300263 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652919 1.387217 1.386336 24 C 7.919235 7.804680 1.470268 9.270596 9.173230 25 C 4.905296 4.346997 7.245174 5.578939 5.080788 26 C 9.131359 9.162630 2.511249 10.497059 10.527951 27 C 8.120306 7.586616 2.481812 9.422033 8.958017 28 C 10.327245 10.157321 3.780532 11.685491 11.535636 29 C 9.441320 8.755230 3.761825 10.726019 10.116294 30 C 10.472342 9.980833 4.273641 11.795665 11.354928 31 C 11.817818 11.198605 5.702537 13.126724 12.563007 32 H 2.737931 3.852544 4.308252 3.967817 4.819378 33 H 4.139408 4.492946 3.621662 5.471773 5.749705 34 H 2.893095 4.124677 4.785610 4.170445 5.119592 35 H 4.558657 3.845915 4.093759 5.577875 4.996518 36 H 3.360827 3.004089 5.346321 4.142327 3.846127 37 H 4.537183 4.632408 4.297353 5.498529 5.576799 38 H 4.024716 2.906759 4.932449 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867579 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702279 4.801591 7.094373 4.392821 5.368624 43 H 7.579189 8.339885 2.219944 8.920463 9.591683 44 H 5.792392 4.898234 7.949031 6.362538 5.538821 45 H 9.254310 9.553980 2.745192 10.622561 10.893552 46 H 7.358385 6.627590 2.668642 8.615038 7.987258 47 H 11.258206 11.187092 4.656342 12.625293 12.564218 48 H 9.781276 8.837843 4.629392 11.011236 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073543 8.852809 0.000000 24 C 7.807976 2.539193 9.807577 0.000000 25 C 2.089958 7.664448 5.631893 7.932258 0.000000 26 C 8.857058 3.028821 11.109148 1.403415 9.055282 27 C 7.962183 3.776221 9.767652 1.402980 7.730280 28 C 9.890739 4.412160 12.213930 2.425587 9.874987 29 C 9.095101 4.958601 11.002263 2.426154 8.670702 30 C 10.003687 5.219998 12.171349 2.803583 9.704477 31 C 11.227609 6.625270 13.442002 4.232497 10.777953 32 H 4.949323 4.213000 4.839758 5.688346 6.038055 33 H 3.201250 3.825266 6.132860 4.645014 3.870572 34 H 2.647806 4.607899 5.110946 6.047202 4.137264 35 H 6.405306 4.866557 5.734305 4.896564 6.523022 36 H 6.152449 5.780683 4.321943 6.396368 6.579984 37 H 7.008547 4.632700 5.936069 5.357792 7.591883 38 H 3.678723 5.670401 5.129834 5.621452 3.142204 39 H 4.691807 7.284387 3.373665 7.428689 4.286347 40 H 5.045826 8.512330 2.162479 9.984704 6.327355 41 H 5.781865 9.438573 2.145062 9.846775 5.547310 42 H 1.081159 6.943679 5.168486 8.197904 3.149534 43 H 7.613171 1.080622 9.823962 2.948922 8.471221 44 H 3.135538 8.483213 6.223127 8.494785 1.081424 45 H 9.016645 2.732671 11.352780 2.165017 9.442272 46 H 7.353183 4.039887 8.862664 2.146716 7.013952 47 H 10.746620 5.072576 13.204201 3.408813 10.791511 48 H 9.416144 5.900275 11.155522 3.409578 8.763900 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140967 8.076901 7.520177 8.393515 33 H 5.727317 4.951693 6.827942 6.189538 7.032390 34 H 7.076061 6.504453 8.294645 7.811309 8.625079 35 H 6.233208 4.686455 7.173815 5.873136 7.024617 36 H 7.689880 6.364723 8.749183 7.605107 8.717530 37 H 6.515944 5.551651 7.614031 6.803236 7.744581 38 H 6.946682 5.273860 7.800525 6.349310 7.545182 39 H 8.816282 7.031294 9.703132 8.107488 9.392802 40 H 11.152201 10.244749 12.389575 11.576152 12.589710 41 H 11.226822 9.501252 12.161818 10.581835 11.873461 42 H 9.178202 8.513772 10.292371 9.702655 10.536449 43 H 2.922021 4.322260 4.257989 5.323008 5.301392 44 H 9.616576 8.142226 10.323962 8.960350 10.027061 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349482 3.256751 0.000000 34 H 9.985980 2.608696 1.779507 0.000000 35 H 8.266606 3.059483 4.256093 4.744455 0.000000 36 H 9.996936 2.498634 4.714382 4.530202 1.776284 37 H 9.054091 2.475975 4.852736 4.878190 1.774342 38 H 8.712000 4.034415 2.594931 3.459950 3.484896 39 H 10.541854 4.311102 4.529482 4.582909 3.539241 40 H 13.947516 4.494090 6.149526 4.651347 6.448846 41 H 13.018721 5.798429 6.603175 6.119733 5.557041 42 H 11.806622 4.913068 3.585196 2.548467 6.841002 43 H 6.636061 5.145941 4.666834 5.390123 5.922844 44 H 11.002993 6.969290 4.764968 5.189424 7.118214 45 H 4.581693 6.841629 5.921487 7.089550 6.700833 46 H 4.598290 5.573138 4.474240 6.004347 3.824977 47 H 2.675034 8.954895 7.711456 9.130697 8.194649 48 H 2.675932 8.049137 6.686455 8.339353 6.087668 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985387 4.818029 0.000000 39 H 3.156926 4.701297 2.419882 0.000000 40 H 4.946967 6.144650 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419387 7.185853 4.509527 5.359277 4.685732 43 H 6.815900 5.592973 6.665703 8.345522 9.351615 44 H 7.263753 8.337790 3.666704 4.672427 7.145983 45 H 8.002523 6.731859 7.467800 9.319664 11.188632 46 H 5.531373 4.935401 4.371980 6.015880 9.490353 47 H 9.736084 8.529785 8.827681 10.759603 13.291316 48 H 7.849325 7.213689 6.441247 8.084033 11.919376 41 42 43 44 45 41 H 0.000000 42 H 6.242442 0.000000 43 H 10.483952 7.607971 0.000000 44 H 5.816742 4.166479 9.292105 0.000000 45 H 11.664038 9.214917 2.259818 10.086324 0.000000 46 H 8.483740 7.969093 4.792885 7.401072 4.297256 47 H 13.212229 11.100647 4.707230 11.247418 2.453508 48 H 10.526887 10.113232 6.344817 8.934342 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3894416193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 2790 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 -0.000002934 -0.000001985 2 9 0.000000397 -0.000001844 -0.000000365 3 9 -0.000000313 0.000001226 0.000000238 4 8 -0.000000077 0.000001326 0.000000405 5 7 0.000000017 -0.000000451 0.000002209 6 7 0.000000025 -0.000000696 -0.000001121 7 7 0.000000190 0.000000514 0.000003089 8 7 0.000000184 -0.000000725 0.000004596 9 7 -0.000000446 0.000001865 -0.000000502 10 6 -0.000000027 0.000000019 0.000000321 11 6 0.000000122 -0.000000271 -0.000001363 12 6 0.000000193 -0.000001130 0.000001016 13 6 -0.000000121 0.000000400 0.000000092 14 6 -0.000000149 0.000000860 -0.000002354 15 6 0.000000139 -0.000000356 -0.000001356 16 6 0.000000226 -0.000000686 0.000000067 17 6 -0.000000367 0.000001725 0.000000410 18 6 0.000000286 -0.000000964 -0.000001246 19 6 -0.000000183 -0.000000338 -0.000000248 20 6 -0.000000479 0.000001918 0.000000544 21 6 -0.000000042 -0.000001521 0.000003435 22 6 0.000000517 -0.000002102 -0.000001613 23 6 0.000000043 0.000000968 0.000000289 24 6 0.000000078 -0.000000459 -0.000001251 25 6 -0.000000237 -0.000000388 0.000004531 26 6 0.000000325 -0.000001083 -0.000001529 27 6 -0.000000183 0.000000916 -0.000000816 28 6 -0.000000009 -0.000000575 -0.000001282 29 6 -0.000000240 0.000001499 -0.000000475 30 6 -0.000000081 0.000000812 -0.000000910 31 6 -0.000000099 0.000001428 -0.000000727 32 1 0.000000260 -0.000001206 -0.000001611 33 1 0.000000145 -0.000001189 0.000001188 34 1 0.000000260 -0.000001998 0.000000899 35 1 -0.000000269 0.000001699 -0.000001974 36 1 -0.000000189 0.000001302 -0.000002293 37 1 -0.000000019 0.000000559 -0.000003378 38 1 -0.000000267 0.000001408 0.000001430 39 1 -0.000000452 0.000002450 0.000000714 40 1 0.000000281 -0.000001159 -0.000000223 41 1 -0.000000562 0.000002984 0.000000758 42 1 0.000000233 -0.000002404 0.000003236 43 1 0.000000647 -0.000003145 -0.000001895 44 1 -0.000000340 0.000001006 0.000005191 45 1 0.000000453 -0.000002193 -0.000001750 46 1 -0.000000245 0.000001489 -0.000000614 47 1 0.000000268 -0.000001125 -0.000001461 48 1 -0.000000473 0.000002567 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005191 RMS 0.000001403 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 0.000000084 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= -5.00D-12 DEPred=-1.29D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-9.45430339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37789 0.62211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 -0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 -0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 -0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 -0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 -0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.538406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571738 2 9 0 -3.568843 -1.114870 1.743981 3 9 0 -7.012118 -1.112372 -1.424078 4 8 0 -0.871095 0.270611 -1.266943 5 7 0 -2.118245 2.042417 0.710881 6 7 0 1.546818 -1.022799 0.238437 7 7 0 -1.809859 2.736459 -0.406738 8 7 0 -3.471557 3.764276 0.718454 9 7 0 8.643705 0.965869 -1.664660 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262967 12 6 0 -1.428082 0.804229 1.013340 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805900 -2.525825 -0.929195 15 6 0 0.475537 -1.388871 0.874221 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518008 -0.261957 -1.770235 18 6 0 2.648907 -0.973436 1.062965 19 6 0 -5.305006 -1.120568 0.183589 20 6 0 -4.850697 -0.475123 -2.109715 21 6 0 -3.110343 2.667028 1.364992 22 6 0 2.401548 -1.319449 2.369135 23 6 0 -5.723649 -0.901297 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651656 3.756996 -0.358232 26 6 0 5.123769 -0.594164 1.256826 27 6 0 4.009816 -0.135935 -0.835958 28 6 0 6.332512 -0.201110 0.706608 29 6 0 5.213782 0.258832 -1.397575 30 6 0 6.385037 0.229462 -0.627710 31 6 0 7.630010 0.635301 -1.199669 32 1 0 -1.532180 -2.011897 1.029109 33 1 0 -0.368556 1.026912 1.163418 34 1 0 -1.846967 0.412236 1.940027 35 1 0 -0.149325 -2.116085 -1.698031 36 1 0 -1.796410 -2.689595 -1.361305 37 1 0 -0.407165 -3.491254 -0.606831 38 1 0 -1.060916 1.227211 -1.329408 39 1 0 -2.812355 0.062966 -2.526413 40 1 0 -5.990989 -1.455109 0.952549 41 1 0 -5.211082 -0.316733 -3.119859 42 1 0 -3.525293 2.297372 2.292394 43 1 0 3.084629 -1.357241 3.205625 44 1 0 -2.664887 4.518218 -1.126245 45 1 0 5.105340 -0.931660 2.287821 46 1 0 3.098892 -0.115128 -1.423493 47 1 0 7.238913 -0.227622 1.301973 48 1 0 5.253822 0.591359 -2.429470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801191 7 N 5.938622 4.748931 6.550723 2.775182 1.351247 8 N 7.163053 4.986706 6.395913 4.786429 2.190048 9 N 9.353604 12.848915 15.794991 9.548454 11.073469 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400743 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965208 3.828395 6.106277 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634914 11.136476 5.195812 6.602816 25 C 7.080383 5.384757 6.622719 4.018835 2.089812 26 C 4.705028 8.721809 12.439274 6.561680 7.726343 27 C 4.975406 8.065388 11.080720 4.916739 6.685138 28 C 6.079799 9.997396 13.544348 7.483941 8.743496 29 C 6.293331 9.428199 12.302582 6.086290 7.834882 30 C 6.767833 10.320459 13.487716 7.284351 8.796843 31 C 8.192770 11.710784 14.747767 8.509189 10.032879 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594454 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059582 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784082 3.906928 5.449329 3.102891 5.175854 37 H 3.818355 4.601057 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438296 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871470 3.456306 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697112 44 H 8.014276 6.386471 7.119738 4.612987 3.131045 45 H 4.436513 8.693145 12.674527 7.056882 7.969445 46 H 4.904955 7.449233 10.160070 3.991754 6.035651 47 H 6.779533 10.853118 14.536369 8.521725 9.646703 48 H 7.116723 9.907993 12.424443 6.242512 8.143387 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611990 10.676814 12.660564 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422989 1.547222 13 C 4.672472 3.426077 4.412436 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314761 4.692219 12.926491 2.578010 17 C 5.501463 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983639 7.747559 6.865744 4.441289 19 C 6.852741 5.238435 5.244933 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047569 2.198887 1.323797 12.256850 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397402 5.390796 5.497434 14.498383 4.333290 24 C 2.453698 6.695436 8.589960 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708216 4.126834 26 C 3.743718 7.869923 9.652226 4.833087 6.837287 27 C 2.829703 6.504114 8.578974 4.834629 5.611657 28 C 4.878240 8.727374 10.575642 3.510892 7.936244 29 C 4.214943 7.513449 9.602126 3.512208 6.903751 30 C 5.072153 8.572641 10.557439 2.592131 7.970550 31 C 6.467045 9.703336 11.692496 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445771 2.160033 34 H 4.058634 3.303134 3.920167 11.106506 2.194103 35 H 2.796799 5.288856 7.173233 9.317560 2.830948 36 H 4.063810 5.509395 6.984552 11.065732 2.767571 37 H 3.259723 6.386861 7.986838 10.144121 3.502147 38 H 3.784305 1.920954 4.054827 9.713926 1.934193 39 H 5.275004 3.556063 4.966227 11.523852 2.708455 40 H 7.583889 6.074434 5.800373 15.062708 4.730981 41 H 7.579307 5.315198 5.866279 13.989918 4.713850 42 H 6.400671 3.228130 2.152204 12.865290 4.014451 43 H 3.358708 7.332363 8.683290 7.747247 5.836504 44 H 7.092509 2.103195 2.149898 11.865636 4.960894 45 H 4.107476 8.278630 9.903428 5.634070 7.128746 46 H 2.448431 5.767250 7.925183 5.654349 4.831216 47 H 5.844944 9.673973 11.445083 3.492674 8.914865 48 H 4.844080 7.654312 9.803523 3.495211 7.231052 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567731 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703845 8.343153 6.608402 4.731174 27 C 5.220689 5.820185 7.063428 5.376932 4.121370 28 C 7.362929 7.831449 9.446999 7.683559 5.978547 29 C 6.583095 7.086912 8.333328 6.649080 5.506990 30 C 7.545432 8.004263 9.448409 7.706626 6.308485 31 C 8.919913 9.326037 10.747602 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879187 8.610630 6.916163 4.862343 46 H 4.567009 5.222726 6.218397 4.615538 3.712668 47 H 8.302761 8.732973 10.430684 8.659034 6.875662 48 H 7.045932 7.519714 8.582968 6.977671 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534109 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905291 4.346988 7.245188 5.578931 5.080778 26 C 9.131361 9.162628 2.511249 10.497061 10.527950 27 C 8.120320 7.586626 2.481812 9.422043 8.958024 28 C 10.327250 10.157322 3.780532 11.685495 11.535636 29 C 9.441334 8.755241 3.761825 10.726030 10.116301 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198612 5.702537 13.126733 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124677 4.785625 4.170444 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632408 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702269 4.801580 7.094394 4.392807 5.368611 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792387 4.898225 7.949044 6.362531 5.538811 45 H 9.254308 9.553976 2.745193 10.622561 10.893549 46 H 7.358404 6.627605 2.668642 8.615052 7.987268 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781295 8.837858 4.629392 11.011250 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808009 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631883 7.932288 0.000000 26 C 8.857069 3.028821 11.109148 1.403415 9.055288 27 C 7.962252 3.776222 9.767659 1.402980 7.730352 28 C 9.890763 4.412160 12.213931 2.425587 9.875007 29 C 9.095176 4.958602 11.002271 2.426154 8.670784 30 C 10.003740 5.219999 12.171354 2.803583 9.704531 31 C 11.227670 6.625271 13.442007 4.232498 10.778017 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645042 3.870572 34 H 2.647805 4.607900 5.110944 6.047225 4.137262 35 H 6.405303 4.866562 5.734298 4.896558 6.523022 36 H 6.152440 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045815 8.512332 2.162479 9.984709 6.327348 41 H 5.781853 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197938 3.149533 43 H 7.613169 1.080622 9.823963 2.948922 8.471213 44 H 3.135537 8.483207 6.223118 8.494815 1.081424 45 H 9.016630 2.732670 11.352778 2.165018 9.442250 46 H 7.353274 4.039889 8.862674 2.146716 7.014052 47 H 10.746631 5.072575 13.204201 3.408813 10.791516 48 H 9.416241 5.900276 11.155532 3.409577 8.764010 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727324 4.951753 6.827959 6.189598 7.032431 34 H 7.076070 6.504498 8.294660 7.811357 8.625112 35 H 6.233213 4.686429 7.173815 5.873110 7.024604 36 H 7.689884 6.364702 8.749182 7.605085 8.717518 37 H 6.515948 5.551612 7.614027 6.803195 7.744558 38 H 6.946678 5.273897 7.800528 6.349349 7.545204 39 H 8.816279 7.031303 9.703131 8.107497 9.392807 40 H 11.152204 10.244759 12.389579 11.576164 12.589719 41 H 11.226820 9.501256 12.161817 10.581839 11.873463 42 H 9.178216 8.513839 10.292398 9.702729 10.536503 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616581 8.142301 10.323981 8.960435 10.027117 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349526 3.256750 0.000000 34 H 9.986017 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054065 2.475975 4.852741 4.878190 1.774342 38 H 8.712025 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448838 41 H 13.018723 5.798434 6.603174 6.119731 5.557036 42 H 11.806683 4.913064 3.585198 2.548466 6.840999 43 H 6.636063 5.145942 4.666827 5.390123 5.922849 44 H 11.003060 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841633 5.921471 7.089541 6.700850 46 H 4.598290 5.573133 4.474322 6.004407 3.824933 47 H 2.675034 8.954896 7.711461 9.130704 8.194655 48 H 2.675932 8.049132 6.686530 8.339412 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509529 5.359268 4.685719 43 H 6.815904 5.592982 6.665693 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145977 45 H 8.002538 6.731883 7.467783 9.319658 11.188631 46 H 5.531340 4.935342 4.372040 6.015895 9.490367 47 H 9.736089 8.529791 8.827677 10.759599 13.291318 48 H 7.849293 7.213634 6.441301 8.084047 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214906 2.259813 10.086300 0.000000 46 H 8.483748 7.969179 4.792889 7.401175 4.297256 47 H 13.212226 11.100661 4.707229 11.247422 2.453508 48 H 10.526893 10.113325 6.344820 8.934459 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889226302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3395 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000002597 -0.000001775 2 9 0.000000351 -0.000001877 -0.000000402 3 9 -0.000000241 0.000001219 0.000000260 4 8 -0.000000257 0.000001265 0.000000542 5 7 0.000000159 -0.000000831 0.000002482 6 7 0.000000088 -0.000000196 -0.000001212 7 7 -0.000000226 0.000000302 0.000003297 8 7 0.000000023 -0.000000734 0.000004435 9 7 -0.000000298 0.000001924 -0.000000546 10 6 -0.000000015 0.000000086 0.000000137 11 6 0.000000084 -0.000000294 -0.000001306 12 6 0.000000137 -0.000001042 0.000001158 13 6 -0.000000078 0.000000358 0.000000218 14 6 -0.000000105 0.000000885 -0.000002295 15 6 0.000000180 -0.000000910 -0.000001424 16 6 0.000000134 -0.000000607 -0.000000077 17 6 -0.000000321 0.000001665 0.000000475 18 6 0.000000249 -0.000001027 -0.000001351 19 6 0.000000080 -0.000000351 -0.000000049 20 6 -0.000000371 0.000001977 0.000000496 21 6 0.000000250 -0.000001557 0.000003352 22 6 0.000000475 -0.000002343 -0.000001734 23 6 -0.000000181 0.000000953 0.000000232 24 6 0.000000080 -0.000000421 -0.000001228 25 6 -0.000000190 0.000000292 0.000004376 26 6 0.000000249 -0.000001155 -0.000001471 27 6 -0.000000131 0.000000942 -0.000000771 28 6 0.000000157 -0.000000560 -0.000001309 29 6 -0.000000270 0.000001543 -0.000000606 30 6 -0.000000115 0.000000787 -0.000000852 31 6 -0.000000302 0.000001374 -0.000000657 32 1 0.000000250 -0.000001100 -0.000001669 33 1 0.000000180 -0.000001211 0.000001194 34 1 0.000000353 -0.000002038 0.000000858 35 1 -0.000000244 0.000001694 -0.000002034 36 1 -0.000000179 0.000001301 -0.000002298 37 1 -0.000000010 0.000000576 -0.000003363 38 1 -0.000000271 0.000001255 0.000001521 39 1 -0.000000469 0.000002449 0.000000673 40 1 0.000000214 -0.000001149 -0.000000270 41 1 -0.000000564 0.000002981 0.000000740 42 1 0.000000345 -0.000002447 0.000003101 43 1 0.000000627 -0.000003172 -0.000001854 44 1 -0.000000334 0.000001036 0.000005155 45 1 0.000000453 -0.000002195 -0.000001791 46 1 -0.000000255 0.000001507 -0.000000597 47 1 0.000000240 -0.000001138 -0.000001485 48 1 -0.000000463 0.000002581 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000018 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -4.68D-11 DEPred=-2.54D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.39285472D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.607381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718990 2.571736 2 9 0 -3.568841 -1.114855 1.743990 3 9 0 -7.012125 -1.112365 -1.424059 4 8 0 -0.871096 0.270590 -1.266954 5 7 0 -2.118227 2.042417 0.710862 6 7 0 1.546812 -1.022803 0.238440 7 7 0 -1.809842 2.736448 -0.406764 8 7 0 -3.471523 3.764290 0.718429 9 7 0 8.643687 0.965921 -1.664642 10 6 0 -1.558201 -0.216479 -0.142148 11 6 0 -0.888708 -1.568586 0.262970 12 6 0 -1.428071 0.804227 1.013328 13 6 0 -3.036807 -0.461684 -0.473975 14 6 0 -0.805908 -2.525842 -0.929187 15 6 0 0.475534 -1.388884 0.874222 16 6 0 -3.968699 -0.894932 0.470497 17 6 0 -3.518012 -0.261970 -1.770234 18 6 0 2.648902 -0.973446 1.062966 19 6 0 -5.305009 -1.120557 0.183602 20 6 0 -4.850703 -0.475132 -2.109708 21 6 0 -3.110314 2.667043 1.364973 22 6 0 2.401547 -1.319472 2.369133 23 6 0 -5.723654 -0.901294 -1.120633 24 6 0 3.943664 -0.566211 0.497776 25 6 0 -2.651628 3.756994 -0.358261 26 6 0 5.123769 -0.594202 1.256817 27 6 0 4.009800 -0.135886 -0.835940 28 6 0 6.332510 -0.201135 0.706602 29 6 0 5.213763 0.258894 -1.397553 30 6 0 6.385025 0.229488 -0.627699 31 6 0 7.629995 0.635341 -1.199655 32 1 0 -1.532187 -2.011900 1.029114 33 1 0 -0.368543 1.026903 1.163401 34 1 0 -1.846956 0.412243 1.940018 35 1 0 -0.149331 -2.116110 -1.698025 36 1 0 -1.796418 -2.689610 -1.361297 37 1 0 -0.407178 -3.491271 -0.606816 38 1 0 -1.060912 1.227191 -1.329425 39 1 0 -2.812360 0.062943 -2.526416 40 1 0 -5.990992 -1.455088 0.952567 41 1 0 -5.211091 -0.316749 -3.119852 42 1 0 -3.525262 2.297398 2.292381 43 1 0 3.084629 -1.357268 3.205622 44 1 0 -2.664856 4.518210 -1.126280 45 1 0 5.105348 -0.931739 2.287799 46 1 0 3.098870 -0.115052 -1.423465 47 1 0 7.238916 -0.227676 1.301958 48 1 0 5.253795 0.591460 -2.429436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617035 4.273531 6.296784 0.000000 5 N 5.082230 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333391 8.719365 3.128155 4.801173 7 N 5.938638 4.748932 6.550726 2.775180 1.351247 8 N 7.163069 4.986712 6.395927 4.786429 2.190048 9 N 9.353603 12.848901 15.794987 9.548442 11.073421 10 C 3.865682 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678675 2.966419 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918587 14 C 3.914538 4.095187 6.384352 2.817511 5.028015 15 C 1.750721 4.145908 7.837321 3.025211 4.304429 16 C 5.229349 1.352789 3.591526 3.737957 3.479949 17 C 6.259281 3.616596 3.612733 2.746465 3.664073 18 C 2.538467 6.256526 9.976976 4.400743 5.651985 19 C 6.534989 2.334335 2.344971 4.868161 4.520839 20 C 7.403647 4.111375 2.355404 4.135650 4.664771 21 C 5.965223 3.828401 6.106289 4.205250 1.342482 22 C 1.712683 6.006514 10.151277 5.143892 5.872012 23 C 7.496051 3.590946 1.340439 4.994201 5.001891 24 C 3.979873 7.634906 11.136474 5.195808 6.602792 25 C 7.080398 5.384761 6.622728 4.018835 2.089812 26 C 4.705028 8.721806 12.439274 6.561684 7.726340 27 C 4.975405 8.065372 11.080715 4.916721 6.685082 28 C 6.079799 9.997390 13.544347 7.483942 8.743483 29 C 6.293330 9.428182 12.302577 6.086271 7.834822 30 C 6.767832 10.320446 13.487713 7.284341 8.796803 31 C 8.192769 11.710771 14.747763 8.509178 10.032834 32 H 2.768923 2.337456 6.070993 3.304350 4.108797 33 H 3.281933 3.894370 7.443696 2.594455 2.073030 34 H 3.417239 2.309836 6.349836 3.355151 2.059583 35 H 4.381169 4.954092 6.941218 2.530435 5.193519 36 H 4.784076 3.906935 5.449334 3.102887 5.175856 37 H 3.818341 4.601061 7.067702 3.847414 5.940174 38 H 5.212768 4.606600 6.395265 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323331 3.857474 40 H 6.936273 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459472 42 H 5.871483 3.456313 6.131609 4.880719 2.132127 43 H 2.447494 6.816436 11.110282 6.188830 6.697119 44 H 8.014292 6.386475 7.119747 4.612986 3.131045 45 H 4.436513 8.693147 12.674528 7.056893 7.969465 46 H 4.904954 7.449212 10.160062 3.991722 6.035572 47 H 6.779533 10.853115 14.536369 8.521730 9.646701 48 H 7.116722 9.907972 12.424436 6.242485 8.143308 6 7 8 9 10 6 N 0.000000 7 N 5.080884 0.000000 8 N 6.952002 2.254707 0.000000 9 N 7.611990 10.676764 12.660498 0.000000 10 C 3.230497 2.975419 4.499768 10.382417 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576089 2.428145 3.608966 10.422954 1.547222 13 C 4.672467 3.426078 4.412444 11.827497 1.535093 14 C 3.026181 5.382611 7.027510 10.100899 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521872 4.314762 4.692228 12.926480 2.578010 17 C 5.501461 3.710445 4.733537 12.223984 2.548253 18 C 1.377274 5.983629 7.747545 6.865744 4.441285 19 C 6.852738 5.238436 5.244944 14.224470 3.868080 20 C 6.836807 4.739314 5.279507 13.578412 3.844315 21 C 6.047551 2.198886 1.323798 12.256792 3.604882 22 C 2.314830 6.472394 7.941184 7.775518 4.816921 23 C 7.397399 5.390798 5.497447 14.498377 4.333290 24 C 2.453697 6.695414 8.589931 5.395712 5.549985 25 C 6.389789 1.323809 1.353345 11.708154 4.126836 26 C 3.743717 7.869923 9.652220 4.833087 6.837288 27 C 2.829704 6.504054 8.578906 4.834629 5.611638 28 C 4.878239 8.727363 10.575622 3.510892 7.936241 29 C 4.214944 7.513385 9.602050 3.512208 6.903732 30 C 5.072153 8.572601 10.557387 2.592131 7.970538 31 C 6.467045 9.703290 11.692436 1.163215 9.287995 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953884 2.732271 4.161702 9.445731 2.160033 34 H 4.058618 3.303134 3.920168 11.106472 2.194102 35 H 2.796804 5.288853 7.173236 9.317575 2.830948 36 H 4.063815 5.509394 6.984559 11.065746 2.767571 37 H 3.259734 6.386859 7.986842 10.144147 3.502147 38 H 3.784296 1.920952 4.054827 9.713902 1.934193 39 H 5.275002 3.556065 4.966235 11.523847 2.708454 40 H 7.583886 6.074436 5.800384 15.062699 4.730982 41 H 7.579306 5.315200 5.866292 13.989916 4.713850 42 H 6.400652 3.228129 2.152204 12.865232 4.014454 43 H 3.358708 7.332373 8.683295 7.747245 5.836509 44 H 7.092491 2.103195 2.149898 11.865570 4.960895 45 H 4.107474 8.278654 9.903450 5.634070 7.128753 46 H 2.448433 5.767164 7.925091 5.654349 4.831187 47 H 5.844943 9.673975 11.445078 3.492674 8.914866 48 H 4.844082 7.654224 9.803422 3.495211 7.231026 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489787 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447954 5.911969 4.279523 2.220753 19 C 4.439678 4.407254 2.451788 4.843040 5.827832 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629885 6.126950 5.435962 22 C 3.914558 4.584134 6.196350 4.756260 2.439078 23 C 5.073099 5.090641 2.798316 5.182667 6.530476 24 C 4.940821 5.567713 7.048560 5.332430 3.584192 25 C 5.644078 3.478100 4.237806 6.573178 6.146398 26 C 6.171470 6.703842 8.343153 6.608398 4.731173 27 C 5.220691 5.820141 7.063415 5.376954 4.121371 28 C 7.362929 7.831439 9.446996 7.683559 5.978546 29 C 6.583097 7.086867 8.333314 6.649102 5.506991 30 C 7.545432 8.004234 9.448400 7.706637 6.308485 31 C 8.919914 9.326005 10.747592 9.012807 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575290 34 H 2.766661 1.089895 2.829638 4.236562 3.126329 35 H 2.166094 4.185090 3.545835 1.090911 2.745136 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749743 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091998 3.427693 5.618950 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100565 2.874674 3.937492 6.406015 5.621941 43 H 4.948865 5.462845 7.198158 5.796420 3.499114 44 H 6.491055 4.461080 5.036188 7.287880 6.982680 45 H 6.358790 6.879201 8.610634 6.916148 4.862341 46 H 4.567013 5.222665 6.218378 4.615573 3.712669 47 H 8.302760 8.732972 10.430685 8.659029 6.875661 48 H 7.045935 7.519656 8.582950 6.977702 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771549 4.309856 6.820040 4.534119 4.997562 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919236 7.804680 1.470268 9.270596 9.173230 25 C 4.905296 4.346995 7.245176 5.578938 5.080786 26 C 9.131359 9.162630 2.511249 10.497060 10.527951 27 C 8.120307 7.586617 2.481812 9.422033 8.958018 28 C 10.327246 10.157322 3.780532 11.685491 11.535637 29 C 9.441321 8.755231 3.761825 10.726020 10.116295 30 C 10.472343 9.980834 4.273641 11.795666 11.354929 31 C 11.817819 11.198606 5.702537 13.126725 12.563007 32 H 2.737931 3.852545 4.308252 3.967817 4.819378 33 H 4.139407 4.492946 3.621666 5.471772 5.749705 34 H 2.893094 4.124677 4.785613 4.170444 5.119591 35 H 4.558656 3.845915 4.093758 5.577873 4.996518 36 H 3.360825 3.004089 5.346321 4.142325 3.846126 37 H 4.537182 4.632409 4.297352 5.498527 5.576799 38 H 4.024717 2.906759 4.932449 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702279 4.801589 7.094378 4.392819 5.368622 43 H 7.579189 8.339885 2.219944 8.920463 9.591683 44 H 5.792392 4.898232 7.949032 6.362538 5.538819 45 H 9.254311 9.553981 2.745192 10.622562 10.893553 46 H 7.358386 6.627591 2.668642 8.615039 7.987258 47 H 11.258206 11.187093 4.656342 12.625293 12.564219 48 H 9.781277 8.837844 4.629392 11.011236 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073541 8.852809 0.000000 24 C 7.807981 2.539193 9.807577 0.000000 25 C 2.089958 7.664448 5.631892 7.932262 0.000000 26 C 8.857062 3.028821 11.109148 1.403415 9.055285 27 C 7.962190 3.776221 9.767652 1.402980 7.730286 28 C 9.890744 4.412160 12.213930 2.425587 9.874991 29 C 9.095108 4.958601 11.002264 2.426154 8.670709 30 C 10.003693 5.219998 12.171350 2.803583 9.704483 31 C 11.227616 6.625270 13.442002 4.232497 10.777960 32 H 4.949323 4.213000 4.839758 5.688345 6.038054 33 H 3.201250 3.825267 6.132860 4.645018 3.870572 34 H 2.647806 4.607901 5.110944 6.047207 4.137263 35 H 6.405305 4.866557 5.734304 4.896563 6.523021 36 H 6.152448 5.780683 4.321941 6.396368 6.579983 37 H 7.008547 4.632701 5.936069 5.357791 7.591883 38 H 3.678723 5.670401 5.129835 5.621453 3.142203 39 H 4.691804 7.284387 3.373665 7.428690 4.286344 40 H 5.045825 8.512330 2.162479 9.984704 6.327355 41 H 5.781863 9.438573 2.145062 9.846776 5.547307 42 H 1.081159 6.943682 5.168483 8.197910 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471221 44 H 3.135538 8.483212 6.223126 8.494789 1.081424 45 H 9.016648 2.732671 11.352780 2.165017 9.442273 46 H 7.353191 4.039887 8.862664 2.146716 7.013959 47 H 10.746625 5.072576 13.204202 3.408813 10.791515 48 H 9.416152 5.900275 11.155522 3.409577 8.763908 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140966 8.076901 7.520176 8.393514 33 H 5.727320 4.951700 6.827946 6.189544 7.032395 34 H 7.076065 6.504458 8.294649 7.811315 8.625084 35 H 6.233208 4.686453 7.173815 5.873133 7.024616 36 H 7.689880 6.364721 8.749182 7.605105 8.717529 37 H 6.515943 5.551648 7.614030 6.803232 7.744578 38 H 6.946682 5.273863 7.800526 6.349313 7.545184 39 H 8.816283 7.031295 9.703133 8.107489 9.392803 40 H 11.152202 10.244749 12.389576 11.576153 12.589711 41 H 11.226822 9.501252 12.161818 10.581835 11.873462 42 H 9.178207 8.513779 10.292377 9.702663 10.536456 43 H 2.922021 4.322260 4.257989 5.323008 5.301392 44 H 9.616579 8.142232 10.323965 8.960357 10.027067 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349488 3.256751 0.000000 34 H 9.985985 2.608696 1.779507 0.000000 35 H 8.266605 3.059483 4.256095 4.744455 0.000000 36 H 9.996934 2.498634 4.714382 4.530202 1.776284 37 H 9.054088 2.475975 4.852737 4.878191 1.774342 38 H 8.712002 4.034416 2.594931 3.459951 3.484896 39 H 10.541855 4.311103 4.529482 4.582908 3.539241 40 H 13.947517 4.494090 6.149526 4.651346 6.448844 41 H 13.018721 5.798430 6.603175 6.119732 5.557041 42 H 11.806630 4.913069 3.585196 2.548467 6.841002 43 H 6.636061 5.145942 4.666834 5.390125 5.922844 44 H 11.003000 6.969290 4.764968 5.189423 7.118213 45 H 4.581693 6.841629 5.921489 7.089553 6.700833 46 H 4.598290 5.573138 4.474247 6.004353 3.824974 47 H 2.675034 8.954895 7.711459 9.130700 8.194649 48 H 2.675932 8.049137 6.686462 8.339359 6.087665 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156927 4.701298 2.419882 0.000000 40 H 4.946964 6.144648 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419386 7.185853 4.509528 5.359275 4.685731 43 H 6.815901 5.592974 6.665702 8.345522 9.351616 44 H 7.263752 8.337790 3.666703 4.672424 7.145983 45 H 8.002523 6.731859 7.467800 9.319665 11.188632 46 H 5.531371 4.935397 4.371984 6.015881 9.490354 47 H 9.736083 8.529784 8.827682 10.759603 13.291316 48 H 7.849322 7.213685 6.441251 8.084034 11.919377 41 42 43 44 45 41 H 0.000000 42 H 6.242439 0.000000 43 H 10.483953 7.607973 0.000000 44 H 5.816740 4.166479 9.292104 0.000000 45 H 11.664039 9.214921 2.259818 10.086325 0.000000 46 H 8.483741 7.969100 4.792885 7.401079 4.297256 47 H 13.212230 11.100652 4.707230 11.247421 2.453508 48 H 10.526887 10.113241 6.344817 8.934351 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893526591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000565 -0.000002776 -0.000001909 2 9 0.000000393 -0.000001875 -0.000000308 3 9 -0.000000247 0.000001228 0.000000252 4 8 -0.000000124 0.000001220 0.000000445 5 7 -0.000000093 -0.000000536 0.000002470 6 7 -0.000000055 -0.000000518 -0.000001226 7 7 0.000000194 0.000000514 0.000002898 8 7 0.000000188 -0.000001028 0.000004715 9 7 -0.000000401 0.000001869 -0.000000517 10 6 -0.000000017 0.000000012 0.000000262 11 6 0.000000139 -0.000000316 -0.000001360 12 6 0.000000246 -0.000001229 0.000001077 13 6 -0.000000072 0.000000426 0.000000112 14 6 -0.000000130 0.000000880 -0.000002341 15 6 0.000000198 -0.000000561 -0.000001368 16 6 0.000000124 -0.000000649 -0.000000018 17 6 -0.000000378 0.000001703 0.000000398 18 6 0.000000254 -0.000000991 -0.000001310 19 6 -0.000000123 -0.000000345 -0.000000228 20 6 -0.000000438 0.000001935 0.000000564 21 6 -0.000000141 -0.000001332 0.000003451 22 6 0.000000436 -0.000002238 -0.000001537 23 6 -0.000000030 0.000000956 0.000000305 24 6 0.000000136 -0.000000427 -0.000001225 25 6 -0.000000226 -0.000000105 0.000004486 26 6 0.000000411 -0.000001088 -0.000001462 27 6 -0.000000151 0.000000954 -0.000000920 28 6 0.000000043 -0.000000499 -0.000001469 29 6 -0.000000042 0.000001513 -0.000000439 30 6 0.000000010 0.000000832 -0.000000935 31 6 -0.000000427 0.000001338 -0.000000585 32 1 0.000000255 -0.000001160 -0.000001630 33 1 0.000000187 -0.000001182 0.000001193 34 1 0.000000285 -0.000002006 0.000000875 35 1 -0.000000268 0.000001691 -0.000001986 36 1 -0.000000180 0.000001305 -0.000002287 37 1 -0.000000022 0.000000583 -0.000003372 38 1 -0.000000300 0.000001426 0.000001485 39 1 -0.000000454 0.000002456 0.000000700 40 1 0.000000275 -0.000001155 -0.000000243 41 1 -0.000000563 0.000002988 0.000000745 42 1 0.000000338 -0.000002394 0.000003070 43 1 0.000000664 -0.000003152 -0.000001862 44 1 -0.000000327 0.000001030 0.000005149 45 1 0.000000432 -0.000002185 -0.000001758 46 1 -0.000000284 0.000001478 -0.000000615 47 1 0.000000219 -0.000001131 -0.000001460 48 1 -0.000000501 0.000002541 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000071 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 5.46D-11 DEPred=-4.61D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.91083410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22725 0.77275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 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0.00000 0.00554 D25 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 -0.00000 0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 -0.00000 -0.00000 -0.00000 -0.91718 D31 1.25163 -0.00000 -0.00000 -0.00000 -0.00000 1.25162 D32 -2.98316 -0.00000 -0.00000 -0.00000 -0.00000 -2.98316 D33 -2.98740 -0.00000 -0.00000 -0.00000 -0.00000 -2.98740 D34 -0.81859 -0.00000 -0.00000 -0.00000 -0.00000 -0.81859 D35 1.22981 -0.00000 -0.00000 -0.00000 -0.00000 1.22980 D36 1.17902 -0.00000 -0.00000 -0.00000 -0.00000 1.17901 D37 -2.93536 0.00000 -0.00000 -0.00000 -0.00000 -2.93536 D38 -0.88696 0.00000 -0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 0.00000 0.00000 -0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 -0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 -0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.221385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718969 2.571738 2 9 0 -3.568842 -1.114867 1.743983 3 9 0 -7.012119 -1.112371 -1.424074 4 8 0 -0.871095 0.270607 -1.266945 5 7 0 -2.118242 2.042417 0.710877 6 7 0 1.546817 -1.022800 0.238438 7 7 0 -1.809856 2.736457 -0.406744 8 7 0 -3.471551 3.764279 0.718448 9 7 0 8.643701 0.965880 -1.664656 10 6 0 -1.558202 -0.216471 -0.142144 11 6 0 -0.888704 -1.568577 0.262968 12 6 0 -1.428080 0.804229 1.013338 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805902 -2.525828 -0.929193 15 6 0 0.475537 -1.388874 0.874221 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518008 -0.261959 -1.770235 18 6 0 2.648906 -0.973438 1.062965 19 6 0 -5.305007 -1.120566 0.183591 20 6 0 -4.850698 -0.475125 -2.109714 21 6 0 -3.110338 2.667031 1.364987 22 6 0 2.401548 -1.319453 2.369135 23 6 0 -5.723650 -0.901297 -1.120643 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651651 3.756996 -0.358238 26 6 0 5.123769 -0.594173 1.256824 27 6 0 4.009813 -0.135924 -0.835954 28 6 0 6.332512 -0.201117 0.706606 29 6 0 5.213778 0.258846 -1.397571 30 6 0 6.385035 0.229467 -0.627708 31 6 0 7.630006 0.635309 -1.199666 32 1 0 -1.532181 -2.011898 1.029110 33 1 0 -0.368554 1.026911 1.163415 34 1 0 -1.846965 0.412238 1.940025 35 1 0 -0.149326 -2.116090 -1.698030 36 1 0 -1.796411 -2.689598 -1.361303 37 1 0 -0.407168 -3.491257 -0.606828 38 1 0 -1.060915 1.227207 -1.329411 39 1 0 -2.812356 0.062961 -2.526414 40 1 0 -5.990989 -1.455106 0.952552 41 1 0 -5.211084 -0.316736 -3.119858 42 1 0 -3.525288 2.297378 2.292391 43 1 0 3.084629 -1.357246 3.205624 44 1 0 -2.664881 4.518216 -1.126253 45 1 0 5.105342 -0.931679 2.287816 46 1 0 3.098887 -0.115111 -1.423487 47 1 0 7.238914 -0.227636 1.301969 48 1 0 5.253816 0.591381 -2.429463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082219 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128159 4.801188 7 N 5.938626 4.748932 6.550724 2.775181 1.351247 8 N 7.163057 4.986708 6.395916 4.786429 2.190048 9 N 9.353604 12.848912 15.794990 9.548451 11.073460 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678664 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965212 3.828397 6.106279 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136476 5.195811 6.602812 25 C 7.080386 5.384758 6.622720 4.018835 2.089812 26 C 4.705028 8.721809 12.439274 6.561681 7.726344 27 C 4.975406 8.065384 11.080719 4.916735 6.685126 28 C 6.079799 9.997395 13.544348 7.483942 8.743495 29 C 6.293331 9.428195 12.302581 6.086286 7.834870 30 C 6.767833 10.320456 13.487715 7.284349 8.796835 31 C 8.192769 11.710781 14.747766 8.509187 10.032870 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281921 3.894370 7.443695 2.594455 2.073030 34 H 3.417230 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941213 2.530436 5.193520 36 H 4.784080 3.906929 5.449330 3.102890 5.175855 37 H 3.818352 4.601057 7.067699 3.847415 5.940174 38 H 5.212758 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871474 3.456308 6.131598 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188824 6.697114 44 H 8.014280 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693146 12.674528 7.056885 7.969451 46 H 4.904954 7.449228 10.160068 3.991747 6.035634 47 H 6.779533 10.853117 14.536369 8.521726 9.646704 48 H 7.116723 9.907988 12.424442 6.242506 8.143370 6 7 8 9 10 6 N 0.000000 7 N 5.080897 0.000000 8 N 6.952017 2.254707 0.000000 9 N 7.611989 10.676804 12.660551 0.000000 10 C 3.230503 2.975420 4.499766 10.382428 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576103 2.428145 3.608965 10.422982 1.547222 13 C 4.672471 3.426077 4.412438 11.827505 1.535093 14 C 3.026176 5.382612 7.027507 10.100887 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314761 4.692221 12.926489 2.578010 17 C 5.501463 3.710444 4.733529 12.223989 2.548253 18 C 1.377274 5.983637 7.747557 6.865744 4.441288 19 C 6.852740 5.238435 5.244935 14.224476 3.868080 20 C 6.836809 4.739312 5.279497 13.578416 3.844316 21 C 6.047566 2.198887 1.323798 12.256838 3.604880 22 C 2.314830 6.472390 7.941183 7.775519 4.816919 23 C 7.397401 5.390796 5.497436 14.498381 4.333290 24 C 2.453697 6.695432 8.589955 5.395712 5.549991 25 C 6.389804 1.323809 1.353345 11.708203 4.126835 26 C 3.743718 7.869924 9.652227 4.833087 6.837288 27 C 2.829703 6.504102 8.578960 4.834629 5.611653 28 C 4.878240 8.727373 10.575639 3.510892 7.936244 29 C 4.214943 7.513436 9.602111 3.512208 6.903747 30 C 5.072153 8.572634 10.557429 2.592130 7.970548 31 C 6.467045 9.703327 11.692484 1.163215 9.288006 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953902 2.732270 4.161703 9.445763 2.160033 34 H 4.058631 3.303134 3.920167 11.106499 2.194103 35 H 2.796800 5.288855 7.173234 9.317563 2.830948 36 H 4.063811 5.509395 6.984553 11.065735 2.767571 37 H 3.259725 6.386860 7.986839 10.144126 3.502147 38 H 3.784303 1.920953 4.054827 9.713921 1.934193 39 H 5.275004 3.556063 4.966228 11.523851 2.708455 40 H 7.583889 6.074435 5.800375 15.062706 4.730981 41 H 7.579307 5.315198 5.866281 13.989917 4.713850 42 H 6.400668 3.228130 2.152204 12.865279 4.014452 43 H 3.358708 7.332365 8.683292 7.747247 5.836505 44 H 7.092506 2.103195 2.149898 11.865623 4.960894 45 H 4.107476 8.278637 9.903435 5.634070 7.128748 46 H 2.448431 5.767232 7.925163 5.654349 4.831210 47 H 5.844943 9.673975 11.445084 3.492674 8.914866 48 H 4.844081 7.654293 9.803502 3.495211 7.231047 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534499 3.629880 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567728 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146400 26 C 6.171471 6.703845 8.343153 6.608401 4.731173 27 C 5.220689 5.820176 7.063426 5.376936 4.121370 28 C 7.362929 7.831448 9.446998 7.683558 5.978547 29 C 6.583096 7.086903 8.333325 6.649085 5.506991 30 C 7.545432 8.004257 9.448407 7.706628 6.308485 31 C 8.919913 9.326031 10.747599 9.012796 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749742 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937487 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982681 45 H 6.358793 6.879191 8.610631 6.916160 4.862343 46 H 4.567010 5.222713 6.218393 4.615546 3.712668 47 H 8.302761 8.732974 10.430685 8.659032 6.875661 48 H 7.045932 7.519702 8.582964 6.977678 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309850 6.820053 4.534112 4.997554 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173232 25 C 4.905292 4.346989 7.245186 5.578933 5.080779 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120317 7.586624 2.481812 9.422041 8.958023 28 C 10.327249 10.157322 3.780532 11.685494 11.535637 29 C 9.441331 8.755239 3.761825 10.726028 10.116300 30 C 10.472350 9.980838 4.273642 11.795672 11.354932 31 C 11.817827 11.198610 5.702537 13.126731 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621677 5.471771 5.749704 34 H 2.893094 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845912 4.093757 5.577868 4.996514 36 H 3.360819 3.004089 5.346319 4.142318 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801582 7.094391 4.392810 5.368613 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898226 7.949042 6.362533 5.538812 45 H 9.254309 9.553977 2.745193 10.622561 10.893550 46 H 7.358400 6.627602 2.668642 8.615049 7.987266 47 H 11.258208 11.187091 4.656342 12.625294 12.564217 48 H 9.781291 8.837855 4.629392 11.011247 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073532 8.852810 0.000000 24 C 7.808004 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932283 0.000000 26 C 8.857069 3.028821 11.109148 1.403415 9.055288 27 C 7.962239 3.776222 9.767658 1.402980 7.730339 28 C 9.890760 4.412160 12.213931 2.425587 9.875005 29 C 9.095162 4.958602 11.002269 2.426154 8.670769 30 C 10.003732 5.219998 12.171354 2.803583 9.704522 31 C 11.227659 6.625271 13.442006 4.232498 10.778005 32 H 4.949320 4.213000 4.839761 5.688345 6.038053 33 H 3.201251 3.825264 6.132859 4.645038 3.870572 34 H 2.647805 4.607901 5.110944 6.047222 4.137262 35 H 6.405304 4.866561 5.734299 4.896559 6.523021 36 H 6.152442 5.780686 4.321937 6.396364 6.579980 37 H 7.008545 4.632706 5.936066 5.357781 7.591882 38 H 3.678724 5.670395 5.129835 5.621461 3.142204 39 H 4.691799 7.284385 3.373665 7.428691 4.286339 40 H 5.045817 8.512332 2.162479 9.984708 6.327350 41 H 5.781854 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943683 5.168473 8.197933 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223119 8.494810 1.081424 45 H 9.016636 2.732670 11.352779 2.165018 9.442256 46 H 7.353256 4.039889 8.862672 2.146716 7.014032 47 H 10.746631 5.072575 13.204201 3.408813 10.791518 48 H 9.416222 5.900276 11.155530 3.409577 8.763988 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727325 4.951743 6.827957 6.189587 7.032424 34 H 7.076070 6.504490 8.294659 7.811348 8.625107 35 H 6.233211 4.686435 7.173815 5.873115 7.024607 36 H 7.689883 6.364706 8.749182 7.605090 8.717521 37 H 6.515946 5.551619 7.614027 6.803203 7.744562 38 H 6.946680 5.273890 7.800528 6.349342 7.545200 39 H 8.816280 7.031302 9.703132 8.107495 9.392806 40 H 11.152204 10.244757 12.389579 11.576161 12.589717 41 H 11.226821 9.501255 12.161817 10.581839 11.873463 42 H 9.178216 8.513827 10.292395 9.702716 10.536495 43 H 2.922020 4.322262 4.257989 5.323010 5.301393 44 H 9.616582 8.142287 10.323979 8.960419 10.027108 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349519 3.256750 0.000000 34 H 9.986011 2.608694 1.779508 0.000000 35 H 8.266594 3.059483 4.256099 4.744456 0.000000 36 H 9.996924 2.498634 4.714384 4.530199 1.776284 37 H 9.054069 2.475975 4.852740 4.878191 1.774342 38 H 8.712020 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311106 4.529482 4.582908 3.539239 40 H 13.947523 4.494091 6.149525 4.651345 6.448839 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806673 4.913065 3.585198 2.548467 6.841000 43 H 6.636062 5.145942 4.666829 5.390124 5.922848 44 H 11.003048 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921476 7.089545 6.700846 46 H 4.598290 5.573134 4.474307 6.004395 3.824942 47 H 2.675034 8.954896 7.711462 9.130704 8.194654 48 H 2.675932 8.049133 6.686516 8.339401 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946957 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419379 7.185849 4.509529 5.359269 4.685721 43 H 6.815904 5.592981 6.665695 8.345519 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002534 6.731877 7.467788 9.319660 11.188632 46 H 5.531347 4.935354 4.372028 6.015892 9.490364 47 H 9.736087 8.529789 8.827678 10.759600 13.291318 48 H 7.849299 7.213645 6.441290 8.084044 11.919387 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816732 4.166479 9.292098 0.000000 45 H 11.664036 9.214912 2.259815 10.086307 0.000000 46 H 8.483746 7.969162 4.792888 7.401155 4.297256 47 H 13.212227 11.100661 4.707230 11.247424 2.453508 48 H 10.526892 10.113307 6.344819 8.934436 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889946047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2228 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3382 2959. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000518 -0.000002605 -0.000001758 2 9 0.000000343 -0.000001876 -0.000000411 3 9 -0.000000258 0.000001218 0.000000256 4 8 -0.000000252 0.000001258 0.000000531 5 7 0.000000140 -0.000000779 0.000002443 6 7 0.000000091 -0.000000216 -0.000001203 7 7 -0.000000232 0.000000277 0.000003347 8 7 -0.000000010 -0.000000721 0.000004462 9 7 -0.000000306 0.000001909 -0.000000547 10 6 -0.000000034 0.000000101 0.000000161 11 6 0.000000089 -0.000000304 -0.000001326 12 6 0.000000125 -0.000001013 0.000001176 13 6 -0.000000101 0.000000352 0.000000188 14 6 -0.000000100 0.000000895 -0.000002317 15 6 0.000000207 -0.000000892 -0.000001433 16 6 0.000000169 -0.000000597 -0.000000071 17 6 -0.000000294 0.000001666 0.000000506 18 6 0.000000250 -0.000001020 -0.000001371 19 6 0.000000069 -0.000000358 -0.000000044 20 6 -0.000000362 0.000001982 0.000000484 21 6 0.000000285 -0.000001631 0.000003366 22 6 0.000000491 -0.000002336 -0.000001737 23 6 -0.000000186 0.000000949 0.000000244 24 6 0.000000070 -0.000000417 -0.000001224 25 6 -0.000000144 0.000000266 0.000004342 26 6 0.000000220 -0.000001154 -0.000001464 27 6 -0.000000146 0.000000927 -0.000000762 28 6 0.000000149 -0.000000560 -0.000001277 29 6 -0.000000292 0.000001536 -0.000000613 30 6 -0.000000095 0.000000802 -0.000000874 31 6 -0.000000273 0.000001391 -0.000000665 32 1 0.000000249 -0.000001106 -0.000001658 33 1 0.000000176 -0.000001219 0.000001196 34 1 0.000000360 -0.000002030 0.000000837 35 1 -0.000000255 0.000001687 -0.000002017 36 1 -0.000000174 0.000001303 -0.000002292 37 1 -0.000000011 0.000000576 -0.000003360 38 1 -0.000000267 0.000001261 0.000001517 39 1 -0.000000471 0.000002448 0.000000671 40 1 0.000000214 -0.000001150 -0.000000267 41 1 -0.000000571 0.000002983 0.000000730 42 1 0.000000339 -0.000002433 0.000003095 43 1 0.000000626 -0.000003173 -0.000001855 44 1 -0.000000341 0.000001049 0.000005146 45 1 0.000000456 -0.000002197 -0.000001797 46 1 -0.000000249 0.000001509 -0.000000595 47 1 0.000000251 -0.000001143 -0.000001478 48 1 -0.000000465 0.000002585 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000019 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= -1.27D-11 DEPred=-2.22D-11 R= 5.73D-01 Trust test= 5.73D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.07814004D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80800 0.19200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 -0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 -0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 0.00000 -0.00000 0.00000 -0.00000 2.10540 A29 2.02891 0.00000 -0.00000 0.00000 0.00000 2.02891 A30 1.92460 0.00000 -0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 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-3.13994 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 YES Predicted change in Energy=-9.188586D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718969 2.571739 2 9 0 -3.568843 -1.114866 1.743984 3 9 0 -7.012119 -1.112372 -1.424074 4 8 0 -0.871095 0.270606 -1.266945 5 7 0 -2.118241 2.042417 0.710876 6 7 0 1.546816 -1.022800 0.238438 7 7 0 -1.809855 2.736456 -0.406745 8 7 0 -3.471549 3.764280 0.718445 9 7 0 8.643700 0.965882 -1.664656 10 6 0 -1.558202 -0.216471 -0.142144 11 6 0 -0.888705 -1.568578 0.262969 12 6 0 -1.428080 0.804229 1.013337 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805902 -2.525829 -0.929191 15 6 0 0.475537 -1.388874 0.874222 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518008 -0.261961 -1.770235 18 6 0 2.648906 -0.973438 1.062966 19 6 0 -5.305007 -1.120566 0.183592 20 6 0 -4.850697 -0.475126 -2.109714 21 6 0 -3.110337 2.667033 1.364985 22 6 0 2.401548 -1.319453 2.369135 23 6 0 -5.723650 -0.901297 -1.120643 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651649 3.756995 -0.358241 26 6 0 5.123770 -0.594180 1.256821 27 6 0 4.009811 -0.135917 -0.835952 28 6 0 6.332513 -0.201123 0.706604 29 6 0 5.213776 0.258854 -1.397568 30 6 0 6.385034 0.229469 -0.627707 31 6 0 7.630005 0.635311 -1.199666 32 1 0 -1.532181 -2.011897 1.029112 33 1 0 -0.368553 1.026911 1.163415 34 1 0 -1.846966 0.412239 1.940025 35 1 0 -0.149326 -2.116092 -1.698028 36 1 0 -1.796412 -2.689599 -1.361301 37 1 0 -0.407168 -3.491258 -0.606825 38 1 0 -1.060915 1.227206 -1.329412 39 1 0 -2.812356 0.062960 -2.526414 40 1 0 -5.990990 -1.455105 0.952553 41 1 0 -5.211084 -0.316738 -3.119858 42 1 0 -3.525287 2.297380 2.292389 43 1 0 3.084629 -1.357245 3.205625 44 1 0 -2.664879 4.518215 -1.126257 45 1 0 5.105344 -0.931692 2.287812 46 1 0 3.098884 -0.115098 -1.423483 47 1 0 7.238916 -0.227647 1.301965 48 1 0 5.253813 0.591395 -2.429458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082220 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128158 4.801188 7 N 5.938626 4.748932 6.550724 2.775181 1.351247 8 N 7.163058 4.986708 6.395917 4.786428 2.190048 9 N 9.353604 12.848912 15.794989 9.548450 11.073457 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400742 5.651994 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965213 3.828397 6.106280 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872010 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136475 5.195811 6.602811 25 C 7.080387 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561681 7.726347 27 C 4.975406 8.065383 11.080718 4.916733 6.685121 28 C 6.079799 9.997395 13.544348 7.483942 8.743496 29 C 6.293330 9.428194 12.302580 6.086284 7.834865 30 C 6.767833 10.320456 13.487715 7.284348 8.796833 31 C 8.192769 11.710781 14.747765 8.509186 10.032868 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281921 3.894370 7.443695 2.594455 2.073030 34 H 3.417231 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530436 5.193519 36 H 4.784080 3.906928 5.449329 3.102890 5.175855 37 H 3.818351 4.601057 7.067699 3.847415 5.940174 38 H 5.212759 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871475 3.456308 6.131598 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188824 6.697114 44 H 8.014280 6.386473 7.119740 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056886 7.969457 46 H 4.904954 7.449226 10.160066 3.991742 6.035624 47 H 6.779533 10.853119 14.536369 8.521727 9.646708 48 H 7.116723 9.907986 12.424440 6.242502 8.143362 6 7 8 9 10 6 N 0.000000 7 N 5.080896 0.000000 8 N 6.952017 2.254707 0.000000 9 N 7.611989 10.676801 12.660548 0.000000 10 C 3.230502 2.975420 4.499766 10.382427 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576103 2.428145 3.608965 10.422981 1.547222 13 C 4.672470 3.426077 4.412438 11.827505 1.535093 14 C 3.026176 5.382612 7.027507 10.100888 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692222 12.926488 2.578010 17 C 5.501463 3.710444 4.733529 12.223988 2.548253 18 C 1.377274 5.983637 7.747557 6.865744 4.441288 19 C 6.852740 5.238436 5.244936 14.224476 3.868080 20 C 6.836808 4.739313 5.279497 13.578414 3.844316 21 C 6.047566 2.198887 1.323798 12.256836 3.604880 22 C 2.314830 6.472389 7.941184 7.775518 4.816919 23 C 7.397401 5.390797 5.497437 14.498381 4.333290 24 C 2.453697 6.695431 8.589954 5.395712 5.549990 25 C 6.389803 1.323809 1.353345 11.708200 4.126835 26 C 3.743717 7.869926 9.652230 4.833087 6.837289 27 C 2.829703 6.504095 8.578953 4.834629 5.611651 28 C 4.878240 8.727374 10.575641 3.510892 7.936245 29 C 4.214943 7.513429 9.602104 3.512208 6.903745 30 C 5.072153 8.572631 10.557426 2.592130 7.970547 31 C 6.467045 9.703324 11.692481 1.163215 9.288005 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953902 2.732270 4.161703 9.445762 2.160033 34 H 4.058631 3.303134 3.920167 11.106498 2.194103 35 H 2.796800 5.288855 7.173234 9.317563 2.830947 36 H 4.063811 5.509395 6.984553 11.065736 2.767571 37 H 3.259725 6.386860 7.986839 10.144127 3.502147 38 H 3.784302 1.920953 4.054827 9.713919 1.934193 39 H 5.275004 3.556063 4.966228 11.523849 2.708455 40 H 7.583889 6.074435 5.800376 15.062706 4.730981 41 H 7.579307 5.315198 5.866281 13.989916 4.713850 42 H 6.400668 3.228130 2.152204 12.865277 4.014452 43 H 3.358708 7.332365 8.683292 7.747246 5.836506 44 H 7.092505 2.103195 2.149898 11.865618 4.960894 45 H 4.107475 8.278642 9.903442 5.634070 7.128749 46 H 2.448432 5.767221 7.925152 5.654349 4.831206 47 H 5.844943 9.673978 11.445089 3.492674 8.914867 48 H 4.844081 7.654283 9.803491 3.495211 7.231044 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567728 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703847 8.343154 6.608399 4.731173 27 C 5.220690 5.820172 7.063424 5.376939 4.121370 28 C 7.362929 7.831450 9.446999 7.683557 5.978546 29 C 6.583096 7.086899 8.333324 6.649087 5.506991 30 C 7.545432 8.004256 9.448406 7.706628 6.308485 31 C 8.919913 9.326029 10.747599 9.012797 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937487 6.406011 5.621944 43 H 4.948865 5.462842 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879196 8.610632 6.916156 4.862342 46 H 4.567011 5.222706 6.218390 4.615550 3.712668 47 H 8.302760 8.732977 10.430685 8.659030 6.875661 48 H 7.045933 7.519696 8.582962 6.977681 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771543 4.309849 6.820053 4.534112 4.997554 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173231 25 C 4.905293 4.346989 7.245185 5.578933 5.080779 26 C 9.131362 9.162629 2.511249 10.497062 10.527950 27 C 8.120315 7.586622 2.481812 9.422040 8.958021 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441330 8.755237 3.761825 10.726027 10.116298 30 C 10.472350 9.980837 4.273642 11.795671 11.354931 31 C 11.817826 11.198609 5.702537 13.126730 12.563009 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621677 5.471771 5.749704 34 H 2.893094 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577868 4.996513 36 H 3.360819 3.004089 5.346319 4.142318 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702272 4.801582 7.094392 4.392810 5.368613 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792389 4.898226 7.949041 6.362534 5.538813 45 H 9.254311 9.553978 2.745192 10.622562 10.893551 46 H 7.358398 6.627599 2.668642 8.615047 7.987264 47 H 11.258208 11.187091 4.656342 12.625295 12.564217 48 H 9.781289 8.837852 4.629392 11.011245 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073532 8.852810 0.000000 24 C 7.808003 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631886 7.932282 0.000000 26 C 8.857072 3.028821 11.109148 1.403415 9.055291 27 C 7.962233 3.776222 9.767656 1.402980 7.730331 28 C 9.890763 4.412160 12.213931 2.425587 9.875007 29 C 9.095157 4.958601 11.002268 2.426154 8.670761 30 C 10.003730 5.219998 12.171353 2.803583 9.704519 31 C 11.227657 6.625271 13.442005 4.232497 10.778002 32 H 4.949320 4.213000 4.839761 5.688345 6.038053 33 H 3.201251 3.825264 6.132859 4.645038 3.870572 34 H 2.647805 4.607902 5.110943 6.047222 4.137262 35 H 6.405304 4.866561 5.734298 4.896559 6.523021 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008545 4.632705 5.936066 5.357781 7.591881 38 H 3.678724 5.670395 5.129835 5.621460 3.142204 39 H 4.691799 7.284385 3.373665 7.428690 4.286339 40 H 5.045818 8.512332 2.162479 9.984708 6.327351 41 H 5.781854 9.438572 2.145062 9.846776 5.547300 42 H 1.081159 6.943684 5.168474 8.197933 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223120 8.494808 1.081424 45 H 9.016643 2.732670 11.352779 2.165018 9.442263 46 H 7.353246 4.039888 8.862670 2.146716 7.014021 47 H 10.746636 5.072575 13.204202 3.408813 10.791522 48 H 9.416213 5.900276 11.155528 3.409577 8.763977 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140965 8.076901 7.520174 8.393513 33 H 5.727327 4.951738 6.827959 6.189583 7.032423 34 H 7.076073 6.504487 8.294661 7.811345 8.625107 35 H 6.233210 4.686437 7.173814 5.873117 7.024607 36 H 7.689881 6.364708 8.749181 7.605092 8.717521 37 H 6.515944 5.551623 7.614025 6.803207 7.744563 38 H 6.946681 5.273885 7.800529 6.349338 7.545198 39 H 8.816280 7.031300 9.703132 8.107494 9.392805 40 H 11.152204 10.244756 12.389579 11.576160 12.589717 41 H 11.226821 9.501254 12.161817 10.581837 11.873462 42 H 9.178220 8.513822 10.292398 9.702711 10.536493 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616585 8.142279 10.323981 8.960411 10.027104 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349518 3.256750 0.000000 34 H 9.986010 2.608694 1.779508 0.000000 35 H 8.266595 3.059483 4.256099 4.744456 0.000000 36 H 9.996925 2.498634 4.714384 4.530199 1.776284 37 H 9.054070 2.475975 4.852740 4.878191 1.774342 38 H 8.712019 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311106 4.529482 4.582908 3.539239 40 H 13.947523 4.494091 6.149525 4.651345 6.448838 41 H 13.018721 5.798434 6.603174 6.119731 5.557037 42 H 11.806671 4.913065 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666829 5.390125 5.922848 44 H 11.003044 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921482 7.089550 6.700842 46 H 4.598290 5.573135 4.474299 6.004390 3.824948 47 H 2.675034 8.954895 7.711466 9.130708 8.194652 48 H 2.675931 8.049134 6.686510 8.339396 6.087642 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946957 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419379 7.185850 4.509529 5.359269 4.685722 43 H 6.815904 5.592980 6.665695 8.345519 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145979 45 H 8.002531 6.731871 7.467791 9.319661 11.188633 46 H 5.531351 4.935361 4.372020 6.015889 9.490362 47 H 9.736085 8.529785 8.827680 10.759601 13.291319 48 H 7.849303 7.213650 6.441284 8.084041 11.919385 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816732 4.166479 9.292097 0.000000 45 H 11.664036 9.214919 2.259816 10.086313 0.000000 46 H 8.483744 7.969153 4.792887 7.401142 4.297256 47 H 13.212227 11.100666 4.707230 11.247428 2.453508 48 H 10.526890 10.113299 6.344818 8.934424 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890355565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3254 566. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000492 -0.000002620 -0.000001736 2 9 0.000000327 -0.000001868 -0.000000465 3 9 -0.000000308 0.000001208 0.000000242 4 8 -0.000000272 0.000001313 0.000000541 5 7 0.000000127 -0.000000676 0.000002352 6 7 0.000000140 -0.000000224 -0.000001156 7 7 -0.000000299 0.000000121 0.000003611 8 7 -0.000000142 -0.000000570 0.000004471 9 7 -0.000000248 0.000001922 -0.000000573 10 6 -0.000000084 0.000000119 0.000000181 11 6 0.000000057 -0.000000302 -0.000001321 12 6 0.000000063 -0.000000878 0.000001183 13 6 -0.000000173 0.000000316 0.000000161 14 6 -0.000000101 0.000000885 -0.000002322 15 6 0.000000212 -0.000000888 -0.000001457 16 6 0.000000256 -0.000000578 -0.000000104 17 6 -0.000000213 0.000001664 0.000000621 18 6 0.000000239 -0.000001007 -0.000001414 19 6 0.000000113 -0.000000367 0.000000013 20 6 -0.000000345 0.000001996 0.000000440 21 6 0.000000532 -0.000001911 0.000003330 22 6 0.000000525 -0.000002313 -0.000001773 23 6 -0.000000192 0.000000946 0.000000249 24 6 0.000000050 -0.000000420 -0.000001232 25 6 -0.000000077 0.000000293 0.000004219 26 6 0.000000193 -0.000001132 -0.000001475 27 6 -0.000000125 0.000000905 -0.000000740 28 6 0.000000166 -0.000000522 -0.000001328 29 6 -0.000000250 0.000001505 -0.000000582 30 6 -0.000000034 0.000000821 -0.000000917 31 6 -0.000000455 0.000001334 -0.000000579 32 1 0.000000263 -0.000001107 -0.000001665 33 1 0.000000151 -0.000001238 0.000001195 34 1 0.000000386 -0.000002030 0.000000813 35 1 -0.000000254 0.000001687 -0.000002016 36 1 -0.000000165 0.000001303 -0.000002290 37 1 -0.000000009 0.000000571 -0.000003360 38 1 -0.000000242 0.000001214 0.000001498 39 1 -0.000000489 0.000002447 0.000000669 40 1 0.000000200 -0.000001156 -0.000000271 41 1 -0.000000583 0.000002984 0.000000721 42 1 0.000000313 -0.000002408 0.000003099 43 1 0.000000624 -0.000003175 -0.000001847 44 1 -0.000000357 0.000001080 0.000005138 45 1 0.000000456 -0.000002173 -0.000001782 46 1 -0.000000233 0.000001490 -0.000000597 47 1 0.000000235 -0.000001122 -0.000001470 48 1 -0.000000465 0.000002557 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005138 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000050 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 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.63026920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 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0.00000 0.00000 0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.983142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718944 2.571734 2 9 0 -3.568841 -1.114894 1.743969 3 9 0 -7.012111 -1.112379 -1.424096 4 8 0 -0.871095 0.270641 -1.266931 5 7 0 -2.118267 2.042416 0.710908 6 7 0 1.546825 -1.022795 0.238431 7 7 0 -1.809880 2.736472 -0.406702 8 7 0 -3.471596 3.764261 0.718491 9 7 0 8.643727 0.965805 -1.664679 10 6 0 -1.558204 -0.216456 -0.142139 11 6 0 -0.888698 -1.568563 0.262958 12 6 0 -1.428095 0.804230 1.013356 13 6 0 -3.036805 -0.461672 -0.473980 14 6 0 -0.805891 -2.525801 -0.929213 15 6 0 0.475542 -1.388858 0.874214 16 6 0 -3.968696 -0.894950 0.470478 17 6 0 -3.518006 -0.261936 -1.770236 18 6 0 2.648912 -0.973425 1.062962 19 6 0 -5.305002 -1.120585 0.183573 20 6 0 -4.850693 -0.475106 -2.109721 21 6 0 -3.110375 2.667010 1.365019 22 6 0 2.401548 -1.319428 2.369134 23 6 0 -5.723644 -0.901300 -1.120659 24 6 0 3.943678 -0.566211 0.497769 25 6 0 -2.651689 3.757000 -0.358191 26 6 0 5.123763 -0.594094 1.256845 27 6 0 4.009842 -0.136019 -0.835989 28 6 0 6.332510 -0.201056 0.706623 29 6 0 5.213811 0.258732 -1.397609 30 6 0 6.385053 0.229430 -0.627721 31 6 0 7.630029 0.635252 -1.199684 32 1 0 -1.532172 -2.011896 1.029096 33 1 0 -0.368571 1.026920 1.163440 34 1 0 -1.846981 0.412225 1.940037 35 1 0 -0.149318 -2.116050 -1.698046 36 1 0 -1.796400 -2.689572 -1.361324 37 1 0 -0.407150 -3.491230 -0.606859 38 1 0 -1.060922 1.227240 -1.329388 39 1 0 -2.812354 0.063001 -2.526409 40 1 0 -5.990984 -1.455141 0.952528 41 1 0 -5.211078 -0.316706 -3.119864 42 1 0 -3.525327 2.297341 2.292415 43 1 0 3.084627 -1.357221 3.205625 44 1 0 -2.664923 4.518229 -1.126196 45 1 0 5.105322 -0.931518 2.287864 46 1 0 3.098928 -0.115265 -1.423541 47 1 0 7.238900 -0.227514 1.302008 48 1 0 5.253864 0.591192 -2.429525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437270 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617015 4.273530 6.296787 0.000000 5 N 5.082200 3.624912 6.201668 2.933679 0.000000 6 N 2.562474 5.333401 8.719370 3.128167 4.801213 7 N 5.938606 4.748932 6.550722 2.775182 1.351247 8 N 7.163038 4.986704 6.395901 4.786427 2.190047 9 N 9.353605 12.848930 15.794999 9.548471 11.073527 10 C 3.865667 2.899527 5.673729 1.405183 2.478682 11 C 2.834329 3.095541 6.367923 2.392393 3.840790 12 C 3.678647 2.966417 6.387159 2.407213 1.449453 13 C 5.018517 2.372564 4.138744 2.419784 2.918583 14 C 3.914553 4.095175 6.384344 2.817515 5.028015 15 C 1.750722 4.145909 7.837322 3.025206 4.304434 16 C 5.229343 1.352789 3.591526 3.737958 3.479945 17 C 6.259274 3.616595 3.612733 2.746469 3.664067 18 C 2.538467 6.256535 9.976980 4.400744 5.652011 19 C 6.534986 2.334336 2.344971 4.868162 4.520834 20 C 7.403643 4.111375 2.355404 4.135654 4.664764 21 C 5.965194 3.828393 6.106266 4.205249 1.342481 22 C 1.712683 6.006514 10.151278 5.143878 5.872004 23 C 7.496048 3.590946 1.340439 4.994203 5.001884 24 C 3.979873 7.634921 11.136480 5.195819 6.602843 25 C 7.080366 5.384755 6.622710 4.018833 2.089811 26 C 4.705028 8.721806 12.439273 6.561672 7.726334 27 C 4.975407 8.065408 11.080731 4.916770 6.685221 28 C 6.079800 9.997397 13.544349 7.483939 8.743501 29 C 6.293332 9.428220 12.302594 6.086321 7.834969 30 C 6.767834 10.320471 13.487723 7.284365 8.796891 31 C 8.192771 11.710798 14.747774 8.509205 10.032933 32 H 2.768925 2.337452 6.070998 3.304352 4.108796 33 H 3.281900 3.894369 7.443693 2.594454 2.073030 34 H 3.417215 2.309835 6.349833 3.355152 2.059582 35 H 4.381182 4.954081 6.941206 2.530438 5.193521 36 H 4.784088 3.906918 5.449323 3.102895 5.175853 37 H 3.818369 4.601050 7.067696 3.847417 5.940174 38 H 5.212744 4.606601 6.395267 0.977250 2.438298 39 H 6.468845 4.493978 4.498285 2.323335 3.857468 40 H 6.936270 2.570782 2.609316 5.841026 5.223909 41 H 8.359242 5.195278 2.598547 4.755396 5.459464 42 H 5.871458 3.456303 6.131583 4.880718 2.132128 43 H 2.447494 6.816436 11.110283 6.188815 6.697107 44 H 8.014260 6.386470 7.119729 4.612985 3.131044 45 H 4.436514 8.693132 12.674523 7.056863 7.969398 46 H 4.904956 7.449263 10.160086 3.991808 6.035775 47 H 6.779533 10.853112 14.536367 8.521715 9.646686 48 H 7.116724 9.908022 12.424459 6.242555 8.143505 6 7 8 9 10 6 N 0.000000 7 N 5.080921 0.000000 8 N 6.952043 2.254708 0.000000 9 N 7.611989 10.676875 12.660643 0.000000 10 C 3.230514 2.975420 4.499763 10.382449 0.000000 11 C 2.496045 4.453128 5.942885 10.050171 1.562221 12 C 3.576126 2.428144 3.608964 10.423031 1.547222 13 C 4.672478 3.426076 4.412430 11.827522 1.535093 14 C 3.026168 5.382614 7.027502 10.100866 2.553142 15 C 1.298411 4.886947 6.492979 8.871847 2.558050 16 C 5.521881 4.314761 4.692214 12.926505 2.578009 17 C 5.501469 3.710441 4.733516 12.224002 2.548253 18 C 1.377274 5.983650 7.747576 6.865744 4.441293 19 C 6.852745 5.238434 5.244925 14.224489 3.868079 20 C 6.836813 4.739309 5.279482 13.578426 3.844316 21 C 6.047591 2.198887 1.323798 12.256919 3.604876 22 C 2.314829 6.472381 7.941180 7.775521 4.816915 23 C 7.397405 5.390794 5.497422 14.498392 4.333290 24 C 2.453697 6.695463 8.589994 5.395712 5.550001 25 C 6.389829 1.323809 1.353345 11.708291 4.126832 26 C 3.743720 7.869909 9.652217 4.833087 6.837284 27 C 2.829700 6.504203 8.579073 4.834629 5.611687 28 C 4.878241 8.727376 10.575650 3.510892 7.936246 29 C 4.214940 7.513543 9.602234 3.512208 6.903781 30 C 5.072153 8.572691 10.557502 2.592130 7.970566 31 C 6.467044 9.703393 11.692569 1.163215 9.288026 32 H 3.329218 4.968465 6.100970 10.939472 2.143846 33 H 2.953932 2.732268 4.161704 9.445820 2.160034 34 H 4.058653 3.303133 3.920165 11.106546 2.194103 35 H 2.796793 5.288857 7.173231 9.317541 2.830947 36 H 4.063805 5.509395 6.984545 11.065715 2.767571 37 H 3.259710 6.386861 7.986835 10.144088 3.502147 38 H 3.784317 1.920955 4.054828 9.713958 1.934195 39 H 5.275010 3.556059 4.966215 11.523863 2.708456 40 H 7.583892 6.074434 5.800366 15.062719 4.730980 41 H 7.579311 5.315194 5.866264 13.989925 4.713851 42 H 6.400694 3.228131 2.152204 12.865359 4.014449 43 H 3.358707 7.332355 8.683287 7.747251 5.836501 44 H 7.092530 2.103195 2.149897 11.865717 4.960892 45 H 4.107482 8.278578 9.903373 5.634070 7.128730 46 H 2.448425 5.767388 7.925327 5.654348 4.831263 47 H 5.844946 9.673951 11.445064 3.492675 8.914860 48 H 4.844077 7.654444 9.803673 3.495210 7.231092 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530340 0.000000 14 C 1.531154 3.905102 3.073246 0.000000 15 C 1.505682 2.907375 3.874775 2.487380 0.000000 16 C 3.159621 3.104285 1.395763 3.823892 4.489788 17 C 3.571332 3.640443 1.397043 3.631525 4.920518 18 C 3.675443 4.447977 5.911975 4.279520 2.220754 19 C 4.439677 4.407251 2.451788 4.843029 5.827834 20 C 4.745804 4.806713 2.442544 4.686083 6.173134 21 C 4.908204 2.534498 3.629873 6.126943 5.435968 22 C 3.914558 4.584127 6.196347 4.756269 2.439079 23 C 5.073099 5.090638 2.798315 5.182659 6.530477 24 C 4.940821 5.567754 7.048572 5.332417 3.584192 25 C 5.644075 3.478098 4.237796 6.573174 6.146401 26 C 6.171475 6.703838 8.343151 6.608414 4.731176 27 C 5.220686 5.820249 7.063450 5.376897 4.121368 28 C 7.362931 7.831454 9.447000 7.683564 5.978548 29 C 6.583092 7.086976 8.333350 6.649046 5.506989 30 C 7.545432 8.004299 9.448421 7.706611 6.308485 31 C 8.919912 9.326077 10.747615 9.012776 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107861 33 H 2.796057 1.093026 3.466485 4.146356 2.575298 34 H 2.766662 1.089895 2.829638 4.236562 3.126338 35 H 2.166094 4.185093 3.545826 1.090911 2.745138 36 H 2.172297 4.240449 2.699911 1.093000 3.442558 37 H 2.164513 4.703021 4.013847 1.093143 2.718951 38 H 3.222072 2.408776 2.736469 3.782922 3.749740 39 H 3.760721 3.872406 2.130287 3.644012 4.947968 40 H 5.149921 5.091995 3.427693 5.618937 6.467339 41 H 5.629707 5.714102 3.427708 5.393026 7.031345 42 H 5.100561 2.874675 3.937480 6.406007 5.621949 43 H 4.948865 5.462836 7.198154 5.796429 3.499115 44 H 6.491053 4.461078 5.036179 7.287878 6.982682 45 H 6.358801 6.879152 8.610619 6.916195 4.862348 46 H 4.567003 5.222822 6.218431 4.615479 3.712664 47 H 8.302764 8.732962 10.430680 8.659049 6.875663 48 H 7.045926 7.519799 8.582998 6.977621 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644541 6.823789 0.000000 19 C 1.385258 2.783524 8.003732 0.000000 20 C 2.758916 1.391670 8.158327 2.425333 0.000000 21 C 3.771535 4.309839 6.820072 4.534102 4.997541 22 C 6.660712 7.300260 1.373678 8.012935 8.565513 23 C 2.368881 2.386540 8.652923 1.387216 1.386336 24 C 7.919248 7.804688 1.470268 9.270606 9.173236 25 C 4.905287 4.346978 7.245202 5.578926 5.080767 26 C 9.131359 9.162627 2.511250 10.497060 10.527949 27 C 8.120339 7.586644 2.481812 9.422059 8.958038 28 C 10.327250 10.157322 3.780533 11.685495 11.535637 29 C 9.441354 8.755259 3.761825 10.726047 10.116316 30 C 10.472363 9.980849 4.273642 11.795683 11.354940 31 C 11.817842 11.198623 5.702538 13.126743 12.563020 32 H 2.737932 3.852552 4.308251 3.967820 4.819386 33 H 4.139406 4.492944 3.621695 5.471770 5.749703 34 H 2.893093 4.124675 4.785638 4.170442 5.119588 35 H 4.558644 3.845908 4.093757 5.577860 4.996509 36 H 3.360809 3.004089 5.346318 4.142308 3.846123 37 H 4.537173 4.632409 4.297343 5.498518 5.576798 38 H 4.024719 2.906760 4.932457 5.080704 4.227205 39 H 3.352034 1.084124 6.616886 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165869 8.927863 3.401138 1.084138 42 H 3.702263 4.801572 7.094412 4.392798 5.368600 43 H 7.579188 8.339880 2.219944 8.920464 9.591680 44 H 5.792384 4.898216 7.949057 6.362527 5.538801 45 H 9.254298 9.553968 2.745195 10.622553 10.893544 46 H 7.358433 6.627633 2.668642 8.615076 7.987290 47 H 11.258203 11.187086 4.656342 12.625291 12.564213 48 H 9.781321 8.837883 4.629391 11.011272 10.165694 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073520 8.852809 0.000000 24 C 7.808041 2.539194 9.807584 0.000000 25 C 2.089957 7.664439 5.631875 7.932319 0.000000 26 C 8.857061 3.028820 11.109147 1.403416 9.055275 27 C 7.962341 3.776224 9.767673 1.402980 7.730451 28 C 9.890771 4.412160 12.213932 2.425587 9.875012 29 C 9.095272 4.958604 11.002285 2.426154 8.670891 30 C 10.003797 5.220000 12.171362 2.803584 9.704591 31 C 11.227734 6.625273 13.442016 4.232498 10.778086 32 H 4.949316 4.213000 4.839763 5.688343 6.038050 33 H 3.201252 3.825259 6.132857 4.645071 3.870571 34 H 2.647804 4.607900 5.110941 6.047248 4.137260 35 H 6.405301 4.866567 5.734292 4.896552 6.523020 36 H 6.152434 5.780690 4.321930 6.396357 6.579975 37 H 7.008541 4.632715 5.936062 5.357765 7.591879 38 H 3.678725 5.670386 5.129836 5.621476 3.142204 39 H 4.691789 7.284382 3.373665 7.428697 4.286328 40 H 5.045808 8.512331 2.162480 9.984714 6.327344 41 H 5.781841 9.438571 2.145062 9.846780 5.547286 42 H 1.081159 6.943684 5.168460 8.197971 3.149533 43 H 7.613167 1.080621 9.823962 2.948923 8.471207 44 H 3.135537 8.483201 6.223110 8.494846 1.081424 45 H 9.016580 2.732667 11.352772 2.165018 9.442193 46 H 7.353404 4.039892 8.862695 2.146716 7.014199 47 H 10.746615 5.072574 13.204198 3.408813 10.791495 48 H 9.416372 5.900279 11.155551 3.409577 8.764161 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789542 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453375 1.428915 32 H 6.809076 6.140958 8.076902 7.520168 8.393511 33 H 5.727316 4.951832 6.827964 6.189675 7.032474 34 H 7.076065 6.504557 8.294666 7.811416 8.625148 35 H 6.233227 4.686393 7.173822 5.873074 7.024591 36 H 7.689896 6.364672 8.749188 7.605055 8.717506 37 H 6.515965 5.551555 7.614033 6.803139 7.744532 38 H 6.946668 5.273951 7.800526 6.349404 7.545231 39 H 8.816277 7.031322 9.703131 8.107516 9.392817 40 H 11.152202 10.244773 12.389580 11.576179 12.589728 41 H 11.226819 9.501268 12.161817 10.581852 11.873470 42 H 9.178211 8.513925 10.292409 9.702821 10.536559 43 H 2.922017 4.322267 4.257988 5.323015 5.301397 44 H 9.616568 8.142403 10.323986 8.960549 10.027180 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873114 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159099 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349573 3.256750 0.000000 34 H 9.986055 2.608694 1.779507 0.000000 35 H 8.266575 3.059483 4.256106 4.744458 0.000000 36 H 9.996906 2.498633 4.714386 4.530197 1.776284 37 H 9.054035 2.475975 4.852744 4.878191 1.774341 38 H 8.712055 4.034418 2.594932 3.459953 3.484899 39 H 10.541870 4.311111 4.529481 4.582907 3.539239 40 H 13.947535 4.494090 6.149523 4.651342 6.448830 41 H 13.018730 5.798438 6.603173 6.119729 5.557034 42 H 11.806747 4.913061 3.585200 2.548466 6.840997 43 H 6.636066 5.145941 4.666822 5.390121 5.922855 44 H 11.003134 6.969286 4.764967 5.189421 7.118212 45 H 4.581692 6.841640 5.921428 7.089509 6.700883 46 H 4.598289 5.573125 4.474440 6.004491 3.824865 47 H 2.675034 8.954899 7.711448 9.130695 8.194673 48 H 2.675932 8.049125 6.686631 8.339490 6.087577 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818032 0.000000 39 H 3.156936 4.701302 2.419881 0.000000 40 H 4.946945 6.144635 6.058698 4.950903 0.000000 41 H 4.514752 6.282557 4.776334 2.500049 4.299845 42 H 6.419369 7.185846 4.509531 5.359260 4.685710 43 H 6.815908 5.592990 6.665685 8.345515 9.351617 44 H 7.263746 8.337787 3.666704 4.672407 7.145973 45 H 8.002567 6.731931 7.467751 9.319650 11.188623 46 H 5.531289 4.935251 4.372132 6.015925 9.490388 47 H 9.736103 8.529813 8.827661 10.759595 13.291314 48 H 7.849247 7.213554 6.441380 8.084073 11.919411 41 42 43 44 45 41 H 0.000000 42 H 6.242416 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816718 4.166479 9.292089 0.000000 45 H 11.664031 9.214860 2.259804 10.086241 0.000000 46 H 8.483766 7.969301 4.792895 7.401328 4.297257 47 H 13.212224 11.100648 4.707226 11.247399 2.453506 48 H 10.526911 10.113449 6.344826 8.934622 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480893 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740150 0.0625197 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3882830847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3398 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1638 1443. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000002139 -0.000001602 2 9 0.000000355 -0.000001970 -0.000000197 3 9 0.000000047 0.000001241 0.000000342 4 8 -0.000000404 0.000001021 0.000000634 5 7 0.000000420 -0.000001357 0.000002734 6 7 -0.000000029 0.000000344 -0.000001491 7 7 -0.000000527 0.000000587 0.000002802 8 7 0.000000018 -0.000001110 0.000004348 9 7 -0.000000293 0.000001912 -0.000000530 10 6 0.000000156 0.000000141 -0.000000090 11 6 0.000000131 -0.000000388 -0.000001280 12 6 0.000000264 -0.000001332 0.000001344 13 6 0.000000215 0.000000455 0.000000289 14 6 -0.000000042 0.000000947 -0.000002255 15 6 0.000000246 -0.000001526 -0.000001433 16 6 -0.000000255 -0.000000559 -0.000000141 17 6 -0.000000496 0.000001613 0.000000235 18 6 0.000000138 -0.000001145 -0.000001347 19 6 0.000000208 -0.000000372 0.000000011 20 6 -0.000000285 0.000002001 0.000000597 21 6 -0.000000206 -0.000000912 0.000003529 22 6 0.000000358 -0.000002686 -0.000001651 23 6 -0.000000448 0.000000946 0.000000104 24 6 0.000000189 -0.000000350 -0.000001156 25 6 -0.000000035 0.000000726 0.000004459 26 6 0.000000344 -0.000001221 -0.000001310 27 6 -0.000000111 0.000001018 -0.000000917 28 6 0.000000278 -0.000000556 -0.000001295 29 6 -0.000000250 0.000001593 -0.000000778 30 6 -0.000000199 0.000000745 -0.000000759 31 6 -0.000000262 0.000001418 -0.000000693 32 1 0.000000206 -0.000000987 -0.000001692 33 1 0.000000292 -0.000001193 0.000001200 34 1 0.000000380 -0.000002103 0.000000880 35 1 -0.000000229 0.000001686 -0.000002081 36 1 -0.000000184 0.000001304 -0.000002302 37 1 -0.000000017 0.000000620 -0.000003331 38 1 -0.000000363 0.000001234 0.000001717 39 1 -0.000000451 0.000002463 0.000000643 40 1 0.000000178 -0.000001135 -0.000000319 41 1 -0.000000542 0.000002979 0.000000750 42 1 0.000000502 -0.000002539 0.000002933 43 1 0.000000602 -0.000003196 -0.000001838 44 1 -0.000000310 0.000001010 0.000005145 45 1 0.000000431 -0.000002186 -0.000001853 46 1 -0.000000322 0.000001513 -0.000000596 47 1 0.000000208 -0.000001146 -0.000001508 48 1 -0.000000464 0.000002589 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005145 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000108 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= 6.05D-11 DEPred=-1.98D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.47406001D-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: 0.37111 0.62889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50162 0.00000 -0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64925 R50 2.05014 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0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 -0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 -0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 -0.00000 0.00000 -0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A84 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 -0.00000 -0.00000 -0.00001 0.00663 D2 3.12085 -0.00000 -0.00000 -0.00000 -0.00000 3.12084 D3 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 0.00000 -0.00000 0.00000 -0.00000 3.13372 D5 -2.79910 0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 0.00000 0.00000 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-0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13769 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.012885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718972 2.571734 2 9 0 -3.568842 -1.114873 1.743980 3 9 0 -7.012119 -1.112369 -1.424076 4 8 0 -0.871096 0.270612 -1.266944 5 7 0 -2.118243 2.042416 0.710884 6 7 0 1.546817 -1.022799 0.238435 7 7 0 -1.809857 2.736459 -0.406735 8 7 0 -3.471552 3.764278 0.718459 9 7 0 8.643704 0.965872 -1.664658 10 6 0 -1.558202 -0.216469 -0.142144 11 6 0 -0.888704 -1.568577 0.262964 12 6 0 -1.428081 0.804227 1.013341 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805901 -2.525824 -0.929200 15 6 0 0.475537 -1.388874 0.874218 16 6 0 -3.968698 -0.894940 0.470488 17 6 0 -3.518009 -0.261954 -1.770235 18 6 0 2.648906 -0.973438 1.062963 19 6 0 -5.305007 -1.120569 0.183589 20 6 0 -4.850698 -0.475119 -2.109714 21 6 0 -3.110339 2.667028 1.364995 22 6 0 2.401547 -1.319456 2.369132 23 6 0 -5.723650 -0.901295 -1.120645 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651652 3.756998 -0.358227 26 6 0 5.123765 -0.594145 1.256832 27 6 0 4.009819 -0.135953 -0.835964 28 6 0 6.332507 -0.201091 0.706614 29 6 0 5.213784 0.258815 -1.397581 30 6 0 6.385036 0.229463 -0.627709 31 6 0 7.630008 0.635303 -1.199668 32 1 0 -1.532181 -2.011900 1.029105 33 1 0 -0.368555 1.026909 1.163419 34 1 0 -1.846966 0.412233 1.940027 35 1 0 -0.149326 -2.116083 -1.698036 36 1 0 -1.796411 -2.689593 -1.361310 37 1 0 -0.407166 -3.491253 -0.606837 38 1 0 -1.060916 1.227212 -1.329407 39 1 0 -2.812357 0.062970 -2.526412 40 1 0 -5.990989 -1.455111 0.952549 41 1 0 -5.211085 -0.316727 -3.119857 42 1 0 -3.525289 2.297372 2.292398 43 1 0 3.084628 -1.357252 3.205622 44 1 0 -2.664882 4.518220 -1.126240 45 1 0 5.105333 -0.931625 2.287832 46 1 0 3.098897 -0.115160 -1.423504 47 1 0 7.238906 -0.227588 1.301984 48 1 0 5.253827 0.591328 -2.429480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082217 3.624914 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719367 3.128160 4.801189 7 N 5.938623 4.748933 6.550725 2.775181 1.351247 8 N 7.163055 4.986710 6.395918 4.786428 2.190048 9 N 9.353604 12.848914 15.794992 9.548454 11.073466 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918586 14 C 3.914545 4.095182 6.384348 2.817512 5.028015 15 C 1.750722 4.145909 7.837321 3.025209 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479948 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256530 9.976977 4.400743 5.651995 19 C 6.534988 2.334336 2.344971 4.868161 4.520838 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828399 6.106280 4.205249 1.342482 22 C 1.712683 6.006514 10.151277 5.143886 5.872008 23 C 7.496050 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634913 11.136476 5.195812 6.602813 25 C 7.080384 5.384760 6.622722 4.018834 2.089812 26 C 4.705028 8.721805 12.439273 6.561677 7.726331 27 C 4.975406 8.065389 11.080722 4.916744 6.685146 28 C 6.079800 9.997392 13.544347 7.483939 8.743485 29 C 6.293331 9.428200 12.302584 6.086294 7.834889 30 C 6.767833 10.320457 13.487716 7.284351 8.796839 31 C 8.192770 11.710783 14.747767 8.509189 10.032875 32 H 2.768924 2.337454 6.070995 3.304351 4.108797 33 H 3.281918 3.894370 7.443695 2.594455 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941213 2.530436 5.193519 36 H 4.784081 3.906928 5.449330 3.102890 5.175855 37 H 3.818353 4.601056 7.067700 3.847415 5.940174 38 H 5.212757 4.606600 6.395266 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857471 40 H 6.936272 2.570782 2.609315 5.841025 5.223913 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456310 6.131599 4.880718 2.132128 43 H 2.447494 6.816436 11.110283 6.188824 6.697114 44 H 8.014278 6.386474 7.119741 4.612986 3.131045 45 H 4.436514 8.693139 12.674525 7.056877 7.969425 46 H 4.904955 7.449237 10.160073 3.991764 6.035669 47 H 6.779533 10.853112 14.536367 8.521721 9.646686 48 H 7.116723 9.907996 12.424446 6.242518 8.143400 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952018 2.254707 0.000000 9 N 7.611989 10.676810 12.660559 0.000000 10 C 3.230504 2.975420 4.499766 10.382430 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422987 1.547222 13 C 4.672471 3.426077 4.412439 11.827507 1.535093 14 C 3.026175 5.382612 7.027507 10.100884 2.553142 15 C 1.298411 4.886945 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692223 12.926490 2.578009 17 C 5.501464 3.710444 4.733529 12.223991 2.548253 18 C 1.377274 5.983637 7.747557 6.865744 4.441288 19 C 6.852741 5.238436 5.244937 14.224478 3.868080 20 C 6.836809 4.739312 5.279497 13.578417 3.844315 21 C 6.047567 2.198887 1.323798 12.256845 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397402 5.390797 5.497437 14.498383 4.333290 24 C 2.453697 6.695433 8.589956 5.395712 5.549992 25 C 6.389805 1.323809 1.353345 11.708211 4.126834 26 C 3.743719 7.869910 9.652210 4.833087 6.837284 27 C 2.829702 6.504123 8.578983 4.834629 5.611660 28 C 4.878240 8.727362 10.575626 3.510892 7.936241 29 C 4.214942 7.513457 9.602133 3.512208 6.903754 30 C 5.072153 8.572638 10.557434 2.592130 7.970550 31 C 6.467044 9.703332 11.692491 1.163215 9.288008 32 H 3.329220 4.968465 6.100974 10.939474 2.143845 33 H 2.953903 2.732270 4.161703 9.445769 2.160033 34 H 4.058632 3.303134 3.920167 11.106504 2.194103 35 H 2.796800 5.288855 7.173234 9.317560 2.830948 36 H 4.063811 5.509395 6.984554 11.065732 2.767571 37 H 3.259724 6.386860 7.986839 10.144121 3.502147 38 H 3.784304 1.920953 4.054827 9.713925 1.934193 39 H 5.275005 3.556062 4.966227 11.523853 2.708455 40 H 7.583889 6.074436 5.800378 15.062707 4.730981 41 H 7.579308 5.315198 5.866280 13.989919 4.713850 42 H 6.400669 3.228130 2.152204 12.865285 4.014452 43 H 3.358708 7.332365 8.683291 7.747248 5.836505 44 H 7.092506 2.103195 2.149898 11.865630 4.960894 45 H 4.107478 8.278610 9.903403 5.634070 7.128740 46 H 2.448429 5.767271 7.925203 5.654349 4.831224 47 H 5.844944 9.673955 11.445060 3.492674 8.914861 48 H 4.844079 7.654327 9.803539 3.495211 7.231057 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631526 4.920517 18 C 3.675442 4.447963 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534498 3.629881 6.126947 5.435964 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048565 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171472 6.703836 8.343150 6.608408 4.731174 27 C 5.220688 5.820191 7.063431 5.376926 4.121370 28 C 7.362930 7.831442 9.446996 7.683563 5.978547 29 C 6.583095 7.086917 8.333331 6.649075 5.506990 30 C 7.545432 8.004261 9.448408 7.706626 6.308485 31 C 8.919913 9.326035 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107861 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782919 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947968 40 H 5.149923 5.091997 3.427693 5.618945 6.467339 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937487 6.406012 5.621944 43 H 4.948865 5.462841 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358796 6.879172 8.610626 6.916173 4.862345 46 H 4.567008 5.222740 6.218403 4.615527 3.712666 47 H 8.302762 8.732962 10.430680 8.659041 6.875662 48 H 7.045930 7.519723 8.582972 6.977663 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823787 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771544 4.309849 6.820052 4.534113 4.997554 22 C 6.660713 7.300261 1.373678 8.012935 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905293 4.346988 7.245186 5.578935 5.080779 26 C 9.131358 9.162627 2.511249 10.497059 10.527949 27 C 8.120322 7.586629 2.481812 9.422045 8.958027 28 C 10.327247 10.157321 3.780532 11.685492 11.535635 29 C 9.441336 8.755244 3.761825 10.726032 10.116304 30 C 10.472351 9.980840 4.273642 11.795673 11.354933 31 C 11.817828 11.198612 5.702537 13.126732 12.563012 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621677 5.471771 5.749704 34 H 2.893094 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845912 4.093758 5.577867 4.996514 36 H 3.360818 3.004090 5.346319 4.142318 3.846125 37 H 4.537178 4.632409 4.297349 5.498523 5.576799 38 H 4.024718 2.906759 4.932452 5.080702 4.227205 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702273 4.801582 7.094391 4.392812 5.368613 43 H 7.579189 8.339883 2.219944 8.920464 9.591682 44 H 5.792390 4.898226 7.949041 6.362535 5.538813 45 H 9.254304 9.553973 2.745193 10.622557 10.893547 46 H 7.358408 6.627611 2.668642 8.615056 7.987273 47 H 11.258203 11.187088 4.656342 12.625291 12.564214 48 H 9.781298 8.837862 4.629392 11.011253 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073533 8.852809 0.000000 24 C 7.808005 2.539194 9.807580 0.000000 25 C 2.089958 7.664443 5.631886 7.932284 0.000000 26 C 8.857054 3.028821 11.109146 1.403415 9.055272 27 C 7.962259 3.776223 9.767661 1.402980 7.730362 28 C 9.890749 4.412160 12.213930 2.425587 9.874992 29 C 9.095182 4.958603 11.002273 2.426154 8.670791 30 C 10.003736 5.219999 12.171355 2.803583 9.704527 31 C 11.227665 6.625271 13.442008 4.232498 10.778012 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825263 6.132859 4.645040 3.870572 34 H 2.647805 4.607900 5.110943 6.047224 4.137262 35 H 6.405303 4.866562 5.734298 4.896559 6.523021 36 H 6.152442 5.780686 4.321937 6.396363 6.579981 37 H 7.008545 4.632706 5.936066 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621462 3.142203 39 H 4.691798 7.284385 3.373665 7.428692 4.286338 40 H 5.045820 8.512331 2.162479 9.984708 6.327352 41 H 5.781854 9.438572 2.145062 9.846777 5.547299 42 H 1.081159 6.943682 5.168474 8.197934 3.149534 43 H 7.613170 1.080622 9.823962 2.948923 8.471215 44 H 3.135538 8.483206 6.223121 8.494811 1.081424 45 H 9.016607 2.732669 11.352775 2.165018 9.442226 46 H 7.353293 4.039890 8.862678 2.146716 7.014074 47 H 10.746611 5.072575 13.204199 3.408813 10.791495 48 H 9.416254 5.900277 11.155535 3.409577 8.764026 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727313 4.951761 6.827949 6.189604 7.032428 34 H 7.076061 6.504504 8.294653 7.811361 8.625111 35 H 6.233219 4.686424 7.173820 5.873105 7.024605 36 H 7.689889 6.364697 8.749186 7.605081 8.717519 37 H 6.515957 5.551603 7.614034 6.803188 7.744558 38 H 6.946672 5.273904 7.800522 6.349355 7.545203 39 H 8.816279 7.031307 9.703130 8.107501 9.392808 40 H 11.152201 10.244761 12.389577 11.576165 12.589718 41 H 11.226820 9.501259 12.161816 10.581842 11.873464 42 H 9.178202 8.513846 10.292384 9.702735 10.536499 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616565 8.142311 10.323966 8.960443 10.027113 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349524 3.256750 0.000000 34 H 9.986015 2.608695 1.779507 0.000000 35 H 8.266592 3.059483 4.256099 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530200 1.776284 37 H 9.054065 2.475975 4.852740 4.878191 1.774342 38 H 8.712024 4.034417 2.594931 3.459951 3.484897 39 H 10.541860 4.311107 4.529482 4.582908 3.539240 40 H 13.947524 4.494090 6.149525 4.651345 6.448838 41 H 13.018724 5.798434 6.603174 6.119731 5.557038 42 H 11.806678 4.913066 3.585198 2.548466 6.841000 43 H 6.636063 5.145941 4.666828 5.390124 5.922849 44 H 11.003055 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841636 5.921453 7.089527 6.700860 46 H 4.598289 5.573131 4.474339 6.004419 3.824920 47 H 2.675034 8.954897 7.711447 9.130692 8.194663 48 H 2.675931 8.049131 6.686541 8.339420 6.087622 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156931 4.701300 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419379 7.185850 4.509528 5.359268 4.685724 43 H 6.815903 5.592980 6.665694 8.345519 9.351617 44 H 7.263751 8.337789 3.666704 4.672417 7.145980 45 H 8.002547 6.731898 7.467773 9.319656 11.188627 46 H 5.531330 4.935325 4.372055 6.015902 9.490370 47 H 9.736095 8.529802 8.827667 10.759598 13.291314 48 H 7.849285 7.213622 6.441311 8.084052 11.919393 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816732 4.166479 9.292097 0.000000 45 H 11.664034 9.214884 2.259811 10.086275 0.000000 46 H 8.483752 7.969196 4.792890 7.401198 4.297257 47 H 13.212225 11.100641 4.707229 11.247399 2.453507 48 H 10.526897 10.113337 6.344822 8.934477 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888990872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3133 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1347. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 816 240. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000505 -0.000002608 -0.000001793 2 9 0.000000355 -0.000001879 -0.000000374 3 9 -0.000000220 0.000001223 0.000000265 4 8 -0.000000198 0.000001193 0.000000489 5 7 -0.000000082 -0.000000785 0.000002716 6 7 0.000000094 -0.000000247 -0.000001245 7 7 0.000000020 0.000000333 0.000003017 8 7 0.000000101 -0.000001043 0.000004645 9 7 -0.000000384 0.000001872 -0.000000517 10 6 -0.000000023 0.000000069 0.000000176 11 6 0.000000105 -0.000000345 -0.000001357 12 6 0.000000199 -0.000001122 0.000001161 13 6 -0.000000082 0.000000387 0.000000165 14 6 -0.000000097 0.000000894 -0.000002334 15 6 0.000000215 -0.000000856 -0.000001356 16 6 0.000000082 -0.000000622 -0.000000043 17 6 -0.000000320 0.000001674 0.000000460 18 6 0.000000213 -0.000001010 -0.000001428 19 6 0.000000066 -0.000000352 -0.000000078 20 6 -0.000000395 0.000001966 0.000000516 21 6 0.000000100 -0.000001358 0.000003305 22 6 0.000000476 -0.000002336 -0.000001647 23 6 -0.000000176 0.000000947 0.000000253 24 6 0.000000142 -0.000000410 -0.000001187 25 6 -0.000000269 0.000000335 0.000004420 26 6 0.000000215 -0.000001149 -0.000001452 27 6 -0.000000181 0.000000921 -0.000000783 28 6 0.000000101 -0.000000581 -0.000001205 29 6 -0.000000302 0.000001526 -0.000000637 30 6 -0.000000146 0.000000790 -0.000000876 31 6 -0.000000086 0.000001458 -0.000000740 32 1 0.000000244 -0.000001104 -0.000001644 33 1 0.000000214 -0.000001200 0.000001194 34 1 0.000000338 -0.000002025 0.000000836 35 1 -0.000000263 0.000001687 -0.000002004 36 1 -0.000000173 0.000001307 -0.000002287 37 1 -0.000000020 0.000000589 -0.000003355 38 1 -0.000000293 0.000001343 0.000001526 39 1 -0.000000458 0.000002457 0.000000671 40 1 0.000000226 -0.000001151 -0.000000275 41 1 -0.000000570 0.000002986 0.000000726 42 1 0.000000394 -0.000002409 0.000002985 43 1 0.000000637 -0.000003170 -0.000001851 44 1 -0.000000319 0.000001036 0.000005129 45 1 0.000000453 -0.000002176 -0.000001804 46 1 -0.000000257 0.000001496 -0.000000606 47 1 0.000000276 -0.000001126 -0.000001467 48 1 -0.000000460 0.000002574 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005129 RMS 0.000001399 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 0.000000028 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -3.91D-11 DEPred=-4.01D-11 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.01472062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74844 0.25156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 -0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 -0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64925 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 -0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 -0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 0.00000 -0.00000 0.00000 0.00000 1.89106 A36 1.98156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.530592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718959 2.571736 2 9 0 -3.568843 -1.114879 1.743977 3 9 0 -7.012116 -1.112373 -1.424085 4 8 0 -0.871095 0.270621 -1.266939 5 7 0 -2.118251 2.042416 0.710892 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809864 2.736463 -0.406724 8 7 0 -3.471568 3.764272 0.718469 9 7 0 8.643711 0.965849 -1.664667 10 6 0 -1.558203 -0.216465 -0.142141 11 6 0 -0.888702 -1.568573 0.262963 12 6 0 -1.428086 0.804228 1.013346 13 6 0 -3.036805 -0.461677 -0.473978 14 6 0 -0.805897 -2.525817 -0.929202 15 6 0 0.475538 -1.388868 0.874218 16 6 0 -3.968698 -0.894943 0.470485 17 6 0 -3.518007 -0.261949 -1.770236 18 6 0 2.648908 -0.973433 1.062963 19 6 0 -5.305006 -1.120574 0.183582 20 6 0 -4.850695 -0.475116 -2.109718 21 6 0 -3.110352 2.667022 1.365002 22 6 0 2.401548 -1.319444 2.369134 23 6 0 -5.723647 -0.901297 -1.120651 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651664 3.756998 -0.358215 26 6 0 5.123765 -0.594132 1.256834 27 6 0 4.009825 -0.135970 -0.835971 28 6 0 6.332509 -0.201084 0.706615 29 6 0 5.213791 0.258792 -1.397589 30 6 0 6.385041 0.229452 -0.627714 31 6 0 7.630015 0.635286 -1.199675 32 1 0 -1.532178 -2.011898 1.029104 33 1 0 -0.368560 1.026912 1.163426 34 1 0 -1.846971 0.412230 1.940031 35 1 0 -0.149323 -2.116074 -1.698037 36 1 0 -1.796407 -2.689587 -1.361313 37 1 0 -0.407161 -3.491246 -0.606841 38 1 0 -1.060918 1.227221 -1.329400 39 1 0 -2.812354 0.062979 -2.526411 40 1 0 -5.990988 -1.455120 0.952541 41 1 0 -5.211080 -0.316722 -3.119861 42 1 0 -3.525303 2.297361 2.292402 43 1 0 3.084628 -1.357238 3.205624 44 1 0 -2.664895 4.518223 -1.126225 45 1 0 5.105331 -0.931598 2.287840 46 1 0 3.098905 -0.115186 -1.423513 47 1 0 7.238906 -0.227572 1.301988 48 1 0 5.253837 0.591291 -2.429493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082209 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333399 8.719367 3.128161 4.801197 7 N 5.938616 4.748932 6.550724 2.775182 1.351247 8 N 7.163047 4.986706 6.395911 4.786428 2.190048 9 N 9.353605 12.848921 15.794993 9.548459 11.073486 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678655 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918584 14 C 3.914548 4.095180 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256534 9.976978 4.400742 5.652000 19 C 6.534988 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965202 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143882 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602823 25 C 7.080376 5.384758 6.622718 4.018835 2.089812 26 C 4.705028 8.721808 12.439273 6.561675 7.726334 27 C 4.975407 8.065396 11.080723 4.916750 6.685168 28 C 6.079800 9.997396 13.544347 7.483939 8.743492 29 C 6.293331 9.428207 12.302585 6.086301 7.834912 30 C 6.767834 10.320463 13.487717 7.284355 8.796856 31 C 8.192770 11.710789 14.747768 8.509194 10.032894 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281910 3.894371 7.443694 2.594454 2.073030 34 H 3.417222 2.309836 6.349835 3.355151 2.059582 35 H 4.381178 4.954086 6.941209 2.530437 5.193520 36 H 4.784084 3.906925 5.449327 3.102892 5.175854 37 H 3.818360 4.601055 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871465 3.456305 6.131592 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188819 6.697110 44 H 8.014270 6.386472 7.119737 4.612987 3.131045 45 H 4.436514 8.693140 12.674525 7.056873 7.969421 46 H 4.904955 7.449245 10.160075 3.991775 6.035698 47 H 6.779534 10.853115 14.536367 8.521719 9.646690 48 H 7.116724 9.908004 12.424448 6.242528 8.143430 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952026 2.254707 0.000000 9 N 7.611989 10.676832 12.660587 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.423001 1.547222 13 C 4.672473 3.426077 4.412435 11.827511 1.535093 14 C 3.026172 5.382613 7.027505 10.100878 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692218 12.926495 2.578009 17 C 5.501464 3.710443 4.733525 12.223993 2.548253 18 C 1.377274 5.983641 7.747563 6.865744 4.441290 19 C 6.852742 5.238436 5.244932 14.224482 3.868080 20 C 6.836810 4.739312 5.279492 13.578418 3.844316 21 C 6.047575 2.198887 1.323798 12.256870 3.604878 22 C 2.314830 6.472385 7.941180 7.775520 4.816917 23 C 7.397402 5.390796 5.497431 14.498385 4.333290 24 C 2.453697 6.695443 8.589969 5.395712 5.549994 25 C 6.389813 1.323809 1.353345 11.708237 4.126834 26 C 3.743719 7.869912 9.652216 4.833087 6.837284 27 C 2.829701 6.504146 8.579009 4.834629 5.611667 28 C 4.878241 8.727368 10.575637 3.510892 7.936243 29 C 4.214941 7.513482 9.602164 3.512208 6.903761 30 C 5.072153 8.572655 10.557457 2.592130 7.970555 31 C 6.467045 9.703352 11.692517 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953913 2.732269 4.161704 9.445786 2.160033 34 H 4.058639 3.303134 3.920167 11.106518 2.194103 35 H 2.796797 5.288856 7.173233 9.317554 2.830947 36 H 4.063809 5.509396 6.984551 11.065726 2.767571 37 H 3.259719 6.386861 7.986838 10.144110 3.502147 38 H 3.784307 1.920954 4.054827 9.713935 1.934193 39 H 5.275005 3.556062 4.966224 11.523854 2.708455 40 H 7.583890 6.074435 5.800372 15.062712 4.730981 41 H 7.579307 5.315197 5.866275 13.989918 4.713850 42 H 6.400677 3.228130 2.152204 12.865311 4.014450 43 H 3.358708 7.332360 8.683288 7.747249 5.836503 44 H 7.092514 2.103195 2.149898 11.865659 4.960894 45 H 4.107479 8.278604 9.903399 5.634070 7.128738 46 H 2.448428 5.767303 7.925237 5.654349 4.831234 47 H 5.844945 9.673957 11.445067 3.492674 8.914861 48 H 4.844079 7.654360 9.803578 3.495211 7.231067 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629877 6.126945 5.435965 22 C 3.914558 4.584128 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567738 7.048567 5.332422 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171473 6.703838 8.343151 6.608408 4.731175 27 C 5.220688 5.820208 7.063436 5.376918 4.121369 28 C 7.362930 7.831447 9.446997 7.683562 5.978547 29 C 6.583094 7.086934 8.333336 6.649067 5.506990 30 C 7.545432 8.004274 9.448412 7.706621 6.308485 31 C 8.919913 9.326049 10.747605 9.012788 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100561 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462838 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358797 6.879169 8.610624 6.916178 4.862345 46 H 4.567007 5.222763 6.218409 4.615514 3.712666 47 H 8.302763 8.732964 10.430681 8.659041 6.875662 48 H 7.045929 7.519745 8.582979 6.977651 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820059 4.534108 4.997549 22 C 6.660713 7.300260 1.373678 8.012936 8.565513 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919244 7.804684 1.470268 9.270603 9.173232 25 C 4.905291 4.346986 7.245191 5.578931 5.080776 26 C 9.131359 9.162626 2.511250 10.497060 10.527948 27 C 8.120327 7.586631 2.481812 9.422049 8.958028 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441341 8.755246 3.761825 10.726036 10.116305 30 C 10.472355 9.980841 4.273642 11.795676 11.354934 31 C 11.817833 11.198614 5.702537 13.126736 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492944 3.621683 5.471771 5.749703 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558648 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094398 4.392805 5.368608 43 H 7.579189 8.339881 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949046 6.362532 5.538810 45 H 9.254304 9.553971 2.745194 10.622557 10.893546 46 H 7.358415 6.627615 2.668642 8.615061 7.987275 47 H 11.258205 11.187087 4.656342 12.625292 12.564213 48 H 9.781304 8.837866 4.629392 11.011258 10.165680 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808017 2.539194 9.807581 0.000000 25 C 2.089958 7.664441 5.631883 7.932295 0.000000 26 C 8.857060 3.028821 11.109147 1.403415 9.055276 27 C 7.962284 3.776223 9.767663 1.402980 7.730387 28 C 9.890760 4.412160 12.213931 2.425587 9.875001 29 C 9.095210 4.958603 11.002275 2.426154 8.670821 30 C 10.003757 5.220000 12.171356 2.803583 9.704548 31 C 11.227689 6.625272 13.442009 4.232498 10.778036 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825260 6.132859 4.645050 3.870572 34 H 2.647805 4.607900 5.110944 6.047232 4.137262 35 H 6.405303 4.866563 5.734296 4.896556 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357775 7.591881 38 H 3.678724 5.670390 5.129835 5.621465 3.142204 39 H 4.691795 7.284382 3.373665 7.428691 4.286336 40 H 5.045814 8.512332 2.162479 9.984711 6.327349 41 H 5.781849 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943682 5.168468 8.197947 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471210 44 H 3.135537 8.483203 6.223118 8.494822 1.081424 45 H 9.016604 2.732669 11.352775 2.165018 9.442220 46 H 7.353324 4.039890 8.862681 2.146716 7.014108 47 H 10.746617 5.072575 13.204199 3.408813 10.791499 48 H 9.416289 5.900278 11.155538 3.409577 8.764065 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520171 8.393513 33 H 5.727316 4.951782 6.827956 6.189625 7.032443 34 H 7.076064 6.504519 8.294659 7.811378 8.625123 35 H 6.233220 4.686415 7.173819 5.873096 7.024600 36 H 7.689890 6.364690 8.749185 7.605073 8.717514 37 H 6.515957 5.551589 7.614032 6.803174 7.744549 38 H 6.946671 5.273917 7.800524 6.349369 7.545211 39 H 8.816277 7.031309 9.703129 8.107503 9.392808 40 H 11.152203 10.244765 12.389579 11.576169 12.589722 41 H 11.226818 9.501259 12.161815 10.581842 11.873464 42 H 9.178209 8.513869 10.292396 9.702761 10.536520 43 H 2.922018 4.322265 4.257989 5.323013 5.301395 44 H 9.616568 8.142337 10.323975 8.960474 10.027134 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349540 3.256750 0.000000 34 H 9.986028 2.608694 1.779507 0.000000 35 H 8.266586 3.059483 4.256101 4.744456 0.000000 36 H 9.996916 2.498634 4.714385 4.530198 1.776284 37 H 9.054055 2.475975 4.852741 4.878190 1.774342 38 H 8.712033 4.034416 2.594931 3.459951 3.484898 39 H 10.541861 4.311108 4.529481 4.582908 3.539238 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018723 5.798436 6.603174 6.119731 5.557035 42 H 11.806702 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666824 5.390122 5.922851 44 H 11.003080 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841637 5.921449 7.089524 6.700865 46 H 4.598289 5.573130 4.474367 6.004439 3.824905 47 H 2.675034 8.954898 7.711451 9.130696 8.194664 48 H 2.675932 8.049129 6.686567 8.339441 6.087609 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592984 6.665689 8.345516 9.351619 44 H 7.263751 8.337789 3.666705 4.672416 7.145977 45 H 8.002551 6.731905 7.467767 9.319653 11.188628 46 H 5.531319 4.935305 4.372075 6.015905 9.490375 47 H 9.736096 8.529802 8.827667 10.759595 13.291316 48 H 7.849274 7.213603 6.441330 8.084055 11.919398 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607973 0.000000 44 H 5.816729 4.166479 9.292092 0.000000 45 H 11.664032 9.214882 2.259810 10.086269 0.000000 46 H 8.483753 7.969225 4.792891 7.401234 4.297257 47 H 13.212224 11.100649 4.707228 11.247403 2.453507 48 H 10.526898 10.113370 6.344823 8.934518 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887323432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2825 2484. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000541 -0.000002598 -0.000001831 2 9 0.000000367 -0.000001874 -0.000000365 3 9 -0.000000209 0.000001226 0.000000276 4 8 -0.000000245 0.000001231 0.000000522 5 7 0.000000091 -0.000000875 0.000002602 6 7 0.000000104 -0.000000203 -0.000001261 7 7 -0.000000137 0.000000393 0.000003086 8 7 0.000000057 -0.000000864 0.000004539 9 7 -0.000000370 0.000001894 -0.000000516 10 6 0.000000003 0.000000063 0.000000159 11 6 0.000000090 -0.000000296 -0.000001343 12 6 0.000000189 -0.000001125 0.000001173 13 6 -0.000000045 0.000000377 0.000000187 14 6 -0.000000093 0.000000893 -0.000002306 15 6 0.000000161 -0.000000908 -0.000001328 16 6 0.000000066 -0.000000630 -0.000000076 17 6 -0.000000334 0.000001669 0.000000453 18 6 0.000000213 -0.000001018 -0.000001371 19 6 0.000000085 -0.000000346 -0.000000052 20 6 -0.000000387 0.000001966 0.000000523 21 6 0.000000118 -0.000001356 0.000003333 22 6 0.000000482 -0.000002347 -0.000001685 23 6 -0.000000204 0.000000954 0.000000207 24 6 0.000000131 -0.000000417 -0.000001205 25 6 -0.000000187 0.000000234 0.000004421 26 6 0.000000217 -0.000001162 -0.000001464 27 6 -0.000000168 0.000000927 -0.000000762 28 6 0.000000136 -0.000000594 -0.000001192 29 6 -0.000000347 0.000001545 -0.000000671 30 6 -0.000000210 0.000000767 -0.000000819 31 6 -0.000000038 0.000001462 -0.000000770 32 1 0.000000242 -0.000001096 -0.000001658 33 1 0.000000182 -0.000001192 0.000001191 34 1 0.000000343 -0.000002029 0.000000854 35 1 -0.000000255 0.000001688 -0.000002020 36 1 -0.000000178 0.000001302 -0.000002298 37 1 -0.000000013 0.000000575 -0.000003359 38 1 -0.000000269 0.000001308 0.000001513 39 1 -0.000000465 0.000002445 0.000000677 40 1 0.000000210 -0.000001147 -0.000000276 41 1 -0.000000562 0.000002981 0.000000735 42 1 0.000000368 -0.000002456 0.000003075 43 1 0.000000630 -0.000003174 -0.000001857 44 1 -0.000000326 0.000001029 0.000005143 45 1 0.000000455 -0.000002198 -0.000001804 46 1 -0.000000255 0.000001513 -0.000000596 47 1 0.000000271 -0.000001136 -0.000001488 48 1 -0.000000451 0.000002599 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000024 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= 2.09D-11 DEPred=-3.53D-12 R=-5.92D+00 Trust test=-5.92D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.04103966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 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1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 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D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.824466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718998 2.571733 2 9 0 -3.568840 -1.114855 1.743990 3 9 0 -7.012127 -1.112360 -1.424056 4 8 0 -0.871097 0.270588 -1.266956 5 7 0 -2.118223 2.042416 0.710863 6 7 0 1.546811 -1.022804 0.238438 7 7 0 -1.809838 2.736447 -0.406764 8 7 0 -3.471516 3.764291 0.718433 9 7 0 8.643685 0.965927 -1.664639 10 6 0 -1.558201 -0.216480 -0.142149 11 6 0 -0.888709 -1.568588 0.262967 12 6 0 -1.428068 0.804224 1.013327 13 6 0 -3.036807 -0.461684 -0.473975 14 6 0 -0.805910 -2.525843 -0.929191 15 6 0 0.475533 -1.388888 0.874220 16 6 0 -3.968700 -0.894931 0.470497 17 6 0 -3.518013 -0.261969 -1.770233 18 6 0 2.648901 -0.973449 1.062965 19 6 0 -5.305010 -1.120554 0.183604 20 6 0 -4.850705 -0.475129 -2.109706 21 6 0 -3.110308 2.667044 1.364976 22 6 0 2.401546 -1.319480 2.369130 23 6 0 -5.723656 -0.901290 -1.120631 24 6 0 3.943662 -0.566211 0.497777 25 6 0 -2.651622 3.756995 -0.358259 26 6 0 5.123765 -0.594187 1.256822 27 6 0 4.009801 -0.135898 -0.835944 28 6 0 6.332505 -0.201118 0.706608 29 6 0 5.213763 0.258884 -1.397557 30 6 0 6.385023 0.229492 -0.627698 31 6 0 7.629993 0.635346 -1.199653 32 1 0 -1.532188 -2.011903 1.029111 33 1 0 -0.368540 1.026899 1.163399 34 1 0 -1.846953 0.412240 1.940017 35 1 0 -0.149331 -2.116111 -1.698028 36 1 0 -1.796420 -2.689610 -1.361301 37 1 0 -0.407180 -3.491272 -0.606821 38 1 0 -1.060912 1.227189 -1.329425 39 1 0 -2.812362 0.062944 -2.526416 40 1 0 -5.990992 -1.455085 0.952569 41 1 0 -5.211093 -0.316745 -3.119850 42 1 0 -3.525256 2.297398 2.292384 43 1 0 3.084628 -1.357280 3.205619 44 1 0 -2.664851 4.518211 -1.126277 45 1 0 5.105342 -0.931713 2.287807 46 1 0 3.098873 -0.115075 -1.423472 47 1 0 7.238910 -0.227648 1.301967 48 1 0 5.253798 0.591439 -2.429442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617037 4.273532 6.296783 0.000000 5 N 5.082232 3.624915 6.201676 2.933678 0.000000 6 N 2.562475 5.333390 8.719365 3.128155 4.801169 7 N 5.938640 4.748933 6.550726 2.775180 1.351247 8 N 7.163070 4.986713 6.395929 4.786429 2.190048 9 N 9.353604 12.848899 15.794988 9.548441 11.073414 10 C 3.865683 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678676 2.966419 6.387163 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918587 14 C 3.914537 4.095188 6.384353 2.817510 5.028015 15 C 1.750721 4.145907 7.837321 3.025212 4.304428 16 C 5.229349 1.352789 3.591526 3.737957 3.479949 17 C 6.259281 3.616596 3.612733 2.746465 3.664074 18 C 2.538467 6.256525 9.976976 4.400744 5.651981 19 C 6.534988 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664772 21 C 5.965224 3.828402 6.106290 4.205250 1.342482 22 C 1.712682 6.006512 10.151276 5.143893 5.872011 23 C 7.496051 3.590946 1.340439 4.994200 5.001892 24 C 3.979873 7.634904 11.136474 5.195808 6.602787 25 C 7.080400 5.384762 6.622729 4.018835 2.089812 26 C 4.705028 8.721801 12.439272 6.561681 7.726327 27 C 4.975406 8.065372 11.080716 4.916724 6.685084 28 C 6.079799 9.997386 13.544346 7.483939 8.743470 29 C 6.293330 9.428181 12.302578 6.086273 7.834822 30 C 6.767832 10.320444 13.487713 7.284341 8.796796 31 C 8.192769 11.710769 14.747763 8.509178 10.032827 32 H 2.768923 2.337456 6.070992 3.304350 4.108798 33 H 3.281935 3.894371 7.443696 2.594455 2.073030 34 H 3.417240 2.309836 6.349836 3.355151 2.059583 35 H 4.381168 4.954094 6.941221 2.530435 5.193518 36 H 4.784075 3.906938 5.449336 3.102886 5.175857 37 H 3.818340 4.601062 7.067703 3.847414 5.940174 38 H 5.212769 4.606600 6.395265 0.977250 2.438294 39 H 6.468853 4.493978 4.498285 2.323330 3.857475 40 H 6.936272 2.570783 2.609314 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459473 42 H 5.871483 3.456314 6.131611 4.880719 2.132127 43 H 2.447494 6.816434 11.110281 6.188832 6.697119 44 H 8.014294 6.386476 7.119748 4.612986 3.131046 45 H 4.436513 8.693142 12.674526 7.056890 7.969447 46 H 4.904954 7.449214 10.160065 3.991729 6.035581 47 H 6.779534 10.853110 14.536368 8.521726 9.646685 48 H 7.116723 9.907973 12.424438 6.242488 8.143313 6 7 8 9 10 6 N 0.000000 7 N 5.080880 0.000000 8 N 6.951998 2.254707 0.000000 9 N 7.611990 10.676757 12.660489 0.000000 10 C 3.230495 2.975419 4.499768 10.382415 0.000000 11 C 2.496045 4.453127 5.942890 10.050173 1.562221 12 C 3.576086 2.428145 3.608966 10.422949 1.547223 13 C 4.672466 3.426078 4.412445 11.827496 1.535093 14 C 3.026182 5.382611 7.027511 10.100901 2.553142 15 C 1.298411 4.886944 6.492974 8.871847 2.558050 16 C 5.521871 4.314762 4.692229 12.926479 2.578010 17 C 5.501461 3.710446 4.733539 12.223984 2.548252 18 C 1.377274 5.983626 7.747541 6.865744 4.441285 19 C 6.852737 5.238437 5.244946 14.224469 3.868080 20 C 6.836807 4.739314 5.279509 13.578413 3.844315 21 C 6.047546 2.198886 1.323798 12.256783 3.604882 22 C 2.314830 6.472395 7.941183 7.775518 4.816921 23 C 7.397399 5.390798 5.497448 14.498377 4.333291 24 C 2.453698 6.695410 8.589925 5.395712 5.549983 25 C 6.389786 1.323809 1.353345 11.708145 4.126836 26 C 3.743717 7.869910 9.652204 4.833087 6.837284 27 C 2.829703 6.504058 8.578908 4.834629 5.611639 28 C 4.878240 8.727350 10.575606 3.510892 7.936238 29 C 4.214943 7.513386 9.602050 3.512209 6.903732 30 C 5.072153 8.572595 10.557378 2.592131 7.970536 31 C 6.467045 9.703283 11.692426 1.163215 9.287993 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953879 2.732271 4.161702 9.445725 2.160033 34 H 4.058615 3.303134 3.920168 11.106467 2.194102 35 H 2.796806 5.288853 7.173236 9.317576 2.830948 36 H 4.063816 5.509394 6.984560 11.065747 2.767571 37 H 3.259736 6.386858 7.986842 10.144150 3.502147 38 H 3.784294 1.920951 4.054827 9.713899 1.934193 39 H 5.275003 3.556065 4.966236 11.523847 2.708454 40 H 7.583886 6.074437 5.800385 15.062698 4.730982 41 H 7.579306 5.315200 5.866293 13.989917 4.713850 42 H 6.400648 3.228129 2.152204 12.865223 4.014454 43 H 3.358708 7.332374 8.683295 7.747246 5.836509 44 H 7.092488 2.103195 2.149898 11.865561 4.960895 45 H 4.107475 8.278637 9.903427 5.634070 7.128748 46 H 2.448432 5.767176 7.925102 5.654350 4.831191 47 H 5.844943 9.673958 11.445056 3.492674 8.914861 48 H 4.844081 7.654230 9.803428 3.495211 7.231028 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907368 3.874773 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823904 4.489787 17 C 3.571330 3.640445 1.397044 3.631527 4.920517 18 C 3.675442 4.447951 5.911968 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843042 5.827832 20 C 4.745802 4.806716 2.442544 4.686087 6.173133 21 C 4.908208 2.534499 3.629887 6.126951 5.435961 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182668 6.530476 24 C 4.940821 5.567708 7.048559 5.332432 3.584192 25 C 5.644078 3.478101 4.237807 6.573178 6.146398 26 C 6.171471 6.703832 8.343150 6.608403 4.731173 27 C 5.220690 5.820142 7.063416 5.376951 4.121370 28 C 7.362929 7.831430 9.446994 7.683564 5.978546 29 C 6.583096 7.086867 8.333315 6.649100 5.506991 30 C 7.545432 8.004228 9.448399 7.706639 6.308485 31 C 8.919914 9.325999 10.747591 9.012808 7.719117 32 H 1.094335 2.818095 2.631791 2.150944 2.107862 33 H 2.796052 1.093026 3.466486 4.146348 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126328 35 H 2.166094 4.185089 3.545836 1.090911 2.745135 36 H 2.172297 4.240451 2.699920 1.093000 3.442557 37 H 2.164513 4.703019 4.013851 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749743 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091998 3.427693 5.618952 6.467339 41 H 5.629704 5.714105 3.427708 5.393028 7.031344 42 H 5.100565 2.874674 3.937493 6.406016 5.621939 43 H 4.948865 5.462845 7.198158 5.796419 3.499114 44 H 6.491055 4.461080 5.036189 7.287881 6.982680 45 H 6.358792 6.879188 8.610631 6.916156 4.862342 46 H 4.567011 5.222672 6.218381 4.615566 3.712668 47 H 8.302761 8.732960 10.430681 8.659035 6.875661 48 H 7.045934 7.519659 8.582952 6.977698 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644533 6.823785 0.000000 19 C 1.385258 2.783524 8.003725 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771550 4.309857 6.820036 4.534121 4.997564 22 C 6.660712 7.300263 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652919 1.387217 1.386336 24 C 7.919234 7.804680 1.470268 9.270595 9.173230 25 C 4.905297 4.346996 7.245172 5.578940 5.080787 26 C 9.131356 9.162629 2.511249 10.497057 10.527950 27 C 8.120307 7.586618 2.481812 9.422034 8.958019 28 C 10.327243 10.157320 3.780532 11.685489 11.535636 29 C 9.441321 8.755232 3.761825 10.726020 10.116296 30 C 10.472341 9.980834 4.273641 11.795665 11.354929 31 C 11.817818 11.198606 5.702537 13.126724 12.563007 32 H 2.737931 3.852544 4.308252 3.967817 4.819378 33 H 4.139408 4.492946 3.621661 5.471772 5.749705 34 H 2.893094 4.124677 4.785610 4.170444 5.119591 35 H 4.558657 3.845916 4.093759 5.577875 4.996520 36 H 3.360827 3.004090 5.346321 4.142327 3.846127 37 H 4.537183 4.632409 4.297354 5.498528 5.576800 38 H 4.024717 2.906759 4.932449 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153099 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702280 4.801590 7.094373 4.392821 5.368623 43 H 7.579188 8.339885 2.219944 8.920462 9.591683 44 H 5.792393 4.898233 7.949029 6.362539 5.538820 45 H 9.254307 9.553978 2.745192 10.622559 10.893551 46 H 7.358389 6.627594 2.668642 8.615041 7.987261 47 H 11.258202 11.187090 4.656342 12.625290 12.564217 48 H 9.781279 8.837847 4.629392 11.011238 10.165666 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073542 8.852809 0.000000 24 C 7.807975 2.539193 9.807577 0.000000 25 C 2.089958 7.664448 5.631893 7.932256 0.000000 26 C 8.857047 3.028821 11.109146 1.403415 9.055270 27 C 7.962191 3.776221 9.767654 1.402980 7.730289 28 C 9.890729 4.412160 12.213929 2.425587 9.874976 29 C 9.095108 4.958601 11.002265 2.426154 8.670710 30 C 10.003685 5.219998 12.171350 2.803583 9.704475 31 C 11.227608 6.625271 13.442002 4.232498 10.777951 32 H 4.949324 4.213000 4.839757 5.688346 6.038055 33 H 3.201250 3.825266 6.132860 4.645013 3.870572 34 H 2.647806 4.607899 5.110945 6.047202 4.137263 35 H 6.405306 4.866557 5.734306 4.896565 6.523022 36 H 6.152449 5.780683 4.321943 6.396369 6.579984 37 H 7.008548 4.632700 5.936070 5.357793 7.591883 38 H 3.678723 5.670402 5.129835 5.621451 3.142203 39 H 4.691805 7.284388 3.373665 7.428690 4.286345 40 H 5.045827 8.512329 2.162479 9.984703 6.327357 41 H 5.781864 9.438573 2.145062 9.846776 5.547308 42 H 1.081159 6.943679 5.168485 8.197903 3.149534 43 H 7.613172 1.080622 9.823962 2.948922 8.471222 44 H 3.135538 8.483212 6.223128 8.494783 1.081424 45 H 9.016627 2.732670 11.352778 2.165018 9.442253 46 H 7.353201 4.039888 8.862667 2.146716 7.013972 47 H 10.746605 5.072576 13.204200 3.408813 10.791495 48 H 9.416157 5.900276 11.155524 3.409578 8.763916 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809073 6.140966 8.076902 7.520176 8.393515 33 H 5.727308 4.951701 6.827935 6.189544 7.032389 34 H 7.076055 6.504459 8.294639 7.811314 8.625079 35 H 6.233213 4.686450 7.173819 5.873131 7.024617 36 H 7.689885 6.364719 8.749186 7.605103 8.717530 37 H 6.515951 5.551644 7.614037 6.803230 7.744581 38 H 6.946676 5.273866 7.800520 6.349315 7.545181 39 H 8.816282 7.031297 9.703132 8.107490 9.392803 40 H 11.152199 10.244750 12.389573 11.576153 12.589710 41 H 11.226822 9.501254 12.161818 10.581837 11.873462 42 H 9.178192 8.513780 10.292362 9.702662 10.536448 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616564 8.142236 10.323950 8.960358 10.027059 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349482 3.256751 0.000000 34 H 9.985980 2.608696 1.779507 0.000000 35 H 8.266606 3.059483 4.256093 4.744455 0.000000 36 H 9.996935 2.498634 4.714382 4.530202 1.776284 37 H 9.054092 2.475975 4.852736 4.878190 1.774342 38 H 8.711999 4.034416 2.594931 3.459951 3.484896 39 H 10.541855 4.311102 4.529482 4.582908 3.539242 40 H 13.947516 4.494090 6.149526 4.651346 6.448846 41 H 13.018722 5.798429 6.603175 6.119732 5.557043 42 H 11.806621 4.913069 3.585196 2.548467 6.841002 43 H 6.636062 5.145941 4.666835 5.390124 5.922843 44 H 11.002991 6.969290 4.764968 5.189424 7.118213 45 H 4.581693 6.841632 5.921472 7.089539 6.700841 46 H 4.598290 5.573136 4.474255 6.004358 3.824965 47 H 2.675034 8.954897 7.711445 9.130688 8.194655 48 H 2.675932 8.049136 6.686465 8.339362 6.087660 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985387 4.818029 0.000000 39 H 3.156927 4.701298 2.419883 0.000000 40 H 4.946967 6.144649 6.058695 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419388 7.185854 4.509528 5.359276 4.685733 43 H 6.815900 5.592973 6.665704 8.345523 9.351614 44 H 7.263752 8.337790 3.666703 4.672425 7.145984 45 H 8.002531 6.731873 7.467792 9.319663 11.188629 46 H 5.531364 4.935386 4.371993 6.015885 9.490356 47 H 9.736089 8.529795 8.827673 10.759602 13.291313 48 H 7.849317 7.213678 6.441256 8.084037 11.919378 41 42 43 44 45 41 H 0.000000 42 H 6.242441 0.000000 43 H 10.483953 7.607972 0.000000 44 H 5.816741 4.166479 9.292106 0.000000 45 H 11.664038 9.214900 2.259816 10.086304 0.000000 46 H 8.483744 7.969109 4.792887 7.401093 4.297256 47 H 13.212229 11.100633 4.707230 11.247401 2.453508 48 H 10.526890 10.113245 6.344818 8.934359 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3894117094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000529 -0.000002882 -0.000001915 2 9 0.000000382 -0.000001854 -0.000000364 3 9 -0.000000344 0.000001218 0.000000223 4 8 -0.000000088 0.000001275 0.000000429 5 7 -0.000000211 -0.000000442 0.000002509 6 7 -0.000000010 -0.000000626 -0.000001111 7 7 0.000000246 0.000000447 0.000003008 8 7 0.000000187 -0.000000959 0.000004755 9 7 -0.000000452 0.000001857 -0.000000497 10 6 -0.000000074 0.000000000 0.000000319 11 6 0.000000115 -0.000000287 -0.000001357 12 6 0.000000230 -0.000001169 0.000001017 13 6 -0.000000166 0.000000395 0.000000114 14 6 -0.000000149 0.000000881 -0.000002345 15 6 0.000000230 -0.000000423 -0.000001407 16 6 0.000000233 -0.000000637 -0.000000048 17 6 -0.000000323 0.000001706 0.000000490 18 6 0.000000246 -0.000000969 -0.000001387 19 6 -0.000000128 -0.000000341 -0.000000220 20 6 -0.000000460 0.000001933 0.000000524 21 6 0.000000018 -0.000001502 0.000003364 22 6 0.000000488 -0.000002153 -0.000001570 23 6 0.000000057 0.000000962 0.000000345 24 6 0.000000119 -0.000000443 -0.000001229 25 6 -0.000000259 -0.000000142 0.000004420 26 6 0.000000347 -0.000001081 -0.000001526 27 6 -0.000000187 0.000000924 -0.000000833 28 6 -0.000000004 -0.000000559 -0.000001336 29 6 -0.000000183 0.000001509 -0.000000468 30 6 -0.000000100 0.000000796 -0.000000876 31 6 -0.000000139 0.000001423 -0.000000714 32 1 0.000000272 -0.000001191 -0.000001628 33 1 0.000000162 -0.000001185 0.000001195 34 1 0.000000283 -0.000001983 0.000000859 35 1 -0.000000269 0.000001691 -0.000001978 36 1 -0.000000177 0.000001304 -0.000002286 37 1 -0.000000018 0.000000563 -0.000003379 38 1 -0.000000281 0.000001413 0.000001447 39 1 -0.000000457 0.000002452 0.000000698 40 1 0.000000280 -0.000001157 -0.000000231 41 1 -0.000000570 0.000002986 0.000000738 42 1 0.000000311 -0.000002365 0.000003091 43 1 0.000000672 -0.000003149 -0.000001856 44 1 -0.000000334 0.000001034 0.000005157 45 1 0.000000449 -0.000002195 -0.000001757 46 1 -0.000000253 0.000001491 -0.000000612 47 1 0.000000261 -0.000001131 -0.000001465 48 1 -0.000000478 0.000002566 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000069 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= 1.27D-11 DEPred=-9.82D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.92209021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00662 0.00000 0.00000 0.00001 0.00001 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D4 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 -0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00001 -0.00001 1.40335 D8 3.11229 -0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 -0.98498 D11 1.10104 0.00000 0.00000 -0.00001 -0.00001 1.10104 D12 -3.12288 -0.00000 0.00000 -0.00001 -0.00001 -3.12288 D13 2.12111 -0.00000 0.00000 -0.00002 -0.00002 2.12109 D14 -2.07606 0.00000 0.00000 -0.00002 -0.00002 -2.07608 D15 -0.01679 -0.00000 0.00000 -0.00002 -0.00002 -0.01681 D16 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D18 -3.11348 0.00000 0.00000 0.00001 0.00001 -3.11347 D19 0.03503 0.00000 0.00000 0.00001 0.00001 0.03504 D20 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00705 D21 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11972 D22 0.00375 0.00000 0.00000 0.00000 0.00000 0.00376 D23 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13434 D24 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00002 -0.00002 -0.91719 D31 1.25163 -0.00000 0.00000 -0.00001 -0.00001 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00001 -0.00001 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00001 -0.00001 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00001 -0.00001 -0.81860 D35 1.22981 -0.00000 0.00000 -0.00001 -0.00001 1.22979 D36 1.17902 0.00000 0.00000 -0.00001 -0.00001 1.17900 D37 -2.93536 0.00000 0.00000 -0.00001 -0.00001 -2.93537 D38 -0.88696 0.00000 0.00000 -0.00001 -0.00001 -0.88698 D39 1.15990 0.00000 0.00000 0.00001 0.00001 1.15990 D40 -0.92469 -0.00000 0.00000 0.00001 0.00001 -0.92468 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00001 0.00001 -3.07258 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96683 0.00000 0.00000 0.00001 0.00001 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00001 0.00001 -3.05141 D47 1.13180 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0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00001 0.00001 0.00131 D86 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D87 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D88 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05425 -0.00000 0.00000 -0.00006 -0.00006 -3.05431 D90 0.08792 -0.00000 0.00000 -0.00006 -0.00006 0.08786 D91 0.09131 -0.00000 0.00000 -0.00007 -0.00007 0.09124 D92 -3.04970 -0.00000 0.00000 -0.00007 -0.00007 -3.04977 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 -0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 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0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000487 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-3.364305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718918 2.571741 2 9 0 -3.568845 -1.114898 1.743965 3 9 0 -7.012104 -1.112386 -1.424112 4 8 0 -0.871092 0.270651 -1.266923 5 7 0 -2.118280 2.042416 0.710916 6 7 0 1.546829 -1.022792 0.238432 7 7 0 -1.809892 2.736478 -0.406690 8 7 0 -3.471622 3.764251 0.718497 9 7 0 8.643736 0.965774 -1.664694 10 6 0 -1.558204 -0.216451 -0.142134 11 6 0 -0.888695 -1.568557 0.262963 12 6 0 -1.428103 0.804234 1.013363 13 6 0 -3.036803 -0.461670 -0.473981 14 6 0 -0.805885 -2.525793 -0.929210 15 6 0 0.475544 -1.388848 0.874219 16 6 0 -3.968696 -0.894953 0.470474 17 6 0 -3.518000 -0.261933 -1.770239 18 6 0 2.648915 -0.973416 1.062963 19 6 0 -5.305001 -1.120591 0.183563 20 6 0 -4.850685 -0.475106 -2.109728 21 6 0 -3.110397 2.667001 1.365023 22 6 0 2.401550 -1.319405 2.369139 23 6 0 -5.723638 -0.901304 -1.120670 24 6 0 3.943683 -0.566210 0.497767 25 6 0 -2.651709 3.756999 -0.358180 26 6 0 5.123769 -0.594099 1.256841 27 6 0 4.009846 -0.136020 -0.835991 28 6 0 6.332517 -0.201070 0.706616 29 6 0 5.213816 0.258722 -1.397614 30 6 0 6.385060 0.229414 -0.627729 31 6 0 7.630037 0.635227 -1.199696 32 1 0 -1.532167 -2.011892 1.029100 33 1 0 -0.368581 1.026929 1.163451 34 1 0 -1.846989 0.412224 1.940042 35 1 0 -0.149314 -2.116040 -1.698042 36 1 0 -1.796394 -2.689566 -1.361320 37 1 0 -0.407143 -3.491222 -0.606856 38 1 0 -1.060924 1.227250 -1.329378 39 1 0 -2.812346 0.063008 -2.526408 40 1 0 -5.990984 -1.455150 0.952516 41 1 0 -5.211068 -0.316705 -3.119872 42 1 0 -3.525352 2.297327 2.292416 43 1 0 3.084628 -1.357190 3.205631 44 1 0 -2.664944 4.518231 -1.126183 45 1 0 5.105328 -0.931523 2.287860 46 1 0 3.098931 -0.115261 -1.423542 47 1 0 7.238909 -0.227533 1.301999 48 1 0 5.253869 0.591181 -2.429531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617007 4.273531 6.296787 0.000000 5 N 5.082190 3.624909 6.201664 2.933680 0.000000 6 N 2.562474 5.333407 8.719370 3.128168 4.801226 7 N 5.938594 4.748930 6.550719 2.775184 1.351247 8 N 7.163027 4.986696 6.395888 4.786427 2.190047 9 N 9.353606 12.848941 15.794998 9.548475 11.073558 10 C 3.865661 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367924 2.392393 3.840790 12 C 3.678637 2.966416 6.387158 2.407213 1.449454 13 C 5.018515 2.372564 4.138744 2.419784 2.918581 14 C 3.914559 4.095173 6.384340 2.817517 5.028014 15 C 1.750722 4.145913 7.837323 3.025203 4.304436 16 C 5.229345 1.352789 3.591526 3.737958 3.479941 17 C 6.259272 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256542 9.976981 4.400741 5.652020 19 C 6.534989 2.334336 2.344971 4.868163 4.520830 20 C 7.403643 4.111375 2.355404 4.135654 4.664761 21 C 5.965184 3.828385 6.106256 4.205249 1.342482 22 C 1.712683 6.006520 10.151280 5.143871 5.872003 23 C 7.496050 3.590946 1.340439 4.994203 5.001880 24 C 3.979873 7.634929 11.136480 5.195818 6.602860 25 C 7.080355 5.384750 6.622701 4.018834 2.089810 26 C 4.705028 8.721816 12.439275 6.561672 7.726353 27 C 4.975407 8.065416 11.080729 4.916771 6.685240 28 C 6.079800 9.997407 13.544350 7.483941 8.743525 29 C 6.293332 9.428229 12.302592 6.086323 7.834992 30 C 6.767834 10.320481 13.487722 7.284368 8.796916 31 C 8.192771 11.710809 14.747773 8.509209 10.032961 32 H 2.768926 2.337453 6.071002 3.304352 4.108794 33 H 3.281888 3.894369 7.443692 2.594454 2.073030 34 H 3.417206 2.309835 6.349833 3.355152 2.059582 35 H 4.381187 4.954079 6.941199 2.530440 5.193522 36 H 4.784092 3.906912 5.449318 3.102899 5.175851 37 H 3.818379 4.601048 7.067693 3.847418 5.940174 38 H 5.212734 4.606600 6.395265 0.977250 2.438298 39 H 6.468841 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223904 41 H 8.359242 5.195278 2.598546 4.755396 5.459461 42 H 5.871450 3.456293 6.131571 4.880717 2.132129 43 H 2.447494 6.816442 11.110286 6.188807 6.697103 44 H 8.014248 6.386465 7.119720 4.612987 3.131044 45 H 4.436514 8.693143 12.674526 7.056862 7.969416 46 H 4.904956 7.449269 10.160083 3.991809 6.035791 47 H 6.779534 10.853124 14.536369 8.521717 9.646711 48 H 7.116724 9.908030 12.424456 6.242559 8.143530 6 7 8 9 10 6 N 0.000000 7 N 5.080933 0.000000 8 N 6.952057 2.254708 0.000000 9 N 7.611989 10.676905 12.660686 0.000000 10 C 3.230517 2.975421 4.499761 10.382457 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576137 2.428144 3.608964 10.423052 1.547222 13 C 4.672480 3.426075 4.412424 11.827526 1.535093 14 C 3.026163 5.382616 7.027499 10.100857 2.553141 15 C 1.298411 4.886948 6.492981 8.871847 2.558049 16 C 5.521884 4.314759 4.692205 12.926511 2.578009 17 C 5.501469 3.710440 4.733510 12.224002 2.548253 18 C 1.377274 5.983657 7.747588 6.865745 4.441295 19 C 6.852747 5.238432 5.244913 14.224494 3.868079 20 C 6.836812 4.739308 5.279472 13.578424 3.844316 21 C 6.047605 2.198888 1.323797 12.256957 3.604875 22 C 2.314830 6.472377 7.941179 7.775521 4.816913 23 C 7.397405 5.390792 5.497410 14.498392 4.333290 24 C 2.453697 6.695478 8.590015 5.395712 5.550005 25 C 6.389841 1.323809 1.353345 11.708330 4.126831 26 C 3.743720 7.869927 9.652242 4.833087 6.837288 27 C 2.829700 6.504221 8.579097 4.834629 5.611691 28 C 4.878241 8.727398 10.575682 3.510893 7.936251 29 C 4.214941 7.513567 9.602265 3.512208 6.903787 30 C 5.072153 8.572716 10.557536 2.592130 7.970573 31 C 6.467045 9.703421 11.692608 1.163215 9.288033 32 H 3.329218 4.968465 6.100966 10.939471 2.143846 33 H 2.953948 2.732267 4.161705 9.445845 2.160034 34 H 4.058664 3.303133 3.920164 11.106568 2.194103 35 H 2.796788 5.288861 7.173229 9.317533 2.830947 36 H 4.063801 5.509397 6.984539 11.065707 2.767571 37 H 3.259703 6.386864 7.986832 10.144074 3.502147 38 H 3.784322 1.920957 4.054828 9.713971 1.934195 39 H 5.275008 3.556060 4.966211 11.523861 2.708456 40 H 7.583895 6.074431 5.800353 15.062725 4.730980 41 H 7.579309 5.315193 5.866255 13.989921 4.713851 42 H 6.400707 3.228132 2.152203 12.865397 4.014447 43 H 3.358707 7.332347 8.683283 7.747251 5.836497 44 H 7.092542 2.103195 2.149897 11.865757 4.960892 45 H 4.107481 8.278593 9.903397 5.634070 7.128734 46 H 2.448427 5.767404 7.925346 5.654348 4.831268 47 H 5.844945 9.673974 11.445099 3.492676 8.914865 48 H 4.844077 7.654469 9.803705 3.495210 7.231099 11 12 13 14 15 11 C 0.000000 12 C 2.546409 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073244 0.000000 15 C 1.505682 2.907377 3.874775 2.487380 0.000000 16 C 3.159622 3.104284 1.395763 3.823889 4.489791 17 C 3.571333 3.640442 1.397044 3.631523 4.920517 18 C 3.675442 4.447985 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843026 5.827836 20 C 4.745805 4.806712 2.442544 4.686080 6.173134 21 C 4.908202 2.534498 3.629867 6.126939 5.435970 22 C 3.914558 4.584126 6.196347 4.756271 2.439079 23 C 5.073100 5.090637 2.798315 5.182655 6.530478 24 C 4.940820 5.567767 7.048574 5.332413 3.584192 25 C 5.644075 3.478098 4.237792 6.573174 6.146402 26 C 6.171474 6.703853 8.343154 6.608409 4.731175 27 C 5.220686 5.820264 7.063452 5.376892 4.121369 28 C 7.362931 7.831472 9.447004 7.683557 5.978548 29 C 6.583092 7.086994 8.333353 6.649040 5.506989 30 C 7.545432 8.004318 9.448425 7.706604 6.308485 31 C 8.919912 9.326097 10.747619 9.012769 7.719117 32 H 1.094335 2.818092 2.631799 2.150943 2.107861 33 H 2.796059 1.093026 3.466485 4.146359 2.575301 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185095 3.545823 1.090911 2.745138 36 H 2.172297 4.240447 2.699908 1.093000 3.442558 37 H 2.164513 4.703021 4.013845 1.093143 2.718951 38 H 3.222072 2.408776 2.736467 3.782923 3.749738 39 H 3.760721 3.872405 2.130287 3.644011 4.947966 40 H 5.149922 5.091994 3.427693 5.618933 6.467342 41 H 5.629707 5.714102 3.427708 5.393023 7.031344 42 H 5.100558 2.874675 3.937473 6.406001 5.621951 43 H 4.948866 5.462832 7.198154 5.796433 3.499115 44 H 6.491054 4.461078 5.036176 7.287879 6.982683 45 H 6.358799 6.879165 8.610622 6.916189 4.862347 46 H 4.567004 5.222835 6.218432 4.615476 3.712665 47 H 8.302764 8.732980 10.430684 8.659042 6.875663 48 H 7.045926 7.519817 8.583001 6.977615 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644545 6.823788 0.000000 19 C 1.385258 2.783524 8.003735 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771527 4.309833 6.820084 4.534092 4.997534 22 C 6.660715 7.300258 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919253 7.804687 1.470268 9.270610 9.173235 25 C 4.905281 4.346974 7.245211 5.578918 5.080761 26 C 9.131365 9.162627 2.511250 10.497065 10.527948 27 C 8.120343 7.586642 2.481812 9.422061 8.958035 28 C 10.327257 10.157322 3.780533 11.685501 11.535636 29 C 9.441359 8.755258 3.761825 10.726050 10.116313 30 C 10.472369 9.980849 4.273642 11.795687 11.354939 31 C 11.817848 11.198623 5.702538 13.126748 12.563018 32 H 2.737935 3.852556 4.308251 3.967823 4.819389 33 H 4.139406 4.492943 3.621706 5.471770 5.749702 34 H 2.893093 4.124676 4.785647 4.170442 5.119588 35 H 4.558640 3.845903 4.093754 5.577855 4.996503 36 H 3.360804 3.004088 5.346316 4.142302 3.846120 37 H 4.537171 4.632408 4.297340 5.498515 5.576796 38 H 4.024718 2.906759 4.932457 5.080703 4.227204 39 H 3.352034 1.084124 6.616882 3.867580 2.148956 40 H 2.153098 3.866886 8.654023 1.083416 3.411467 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702253 4.801565 7.094426 4.392786 5.368591 43 H 7.579191 8.339878 2.219944 8.920468 9.591679 44 H 5.792378 4.898212 7.949066 6.362519 5.538794 45 H 9.254304 9.553968 2.745194 10.622559 10.893544 46 H 7.358435 6.627630 2.668643 8.615076 7.987286 47 H 11.258210 11.187087 4.656342 12.625297 12.564213 48 H 9.781326 8.837882 4.629392 11.011274 10.165690 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073510 8.852811 0.000000 24 C 7.808062 2.539194 9.807585 0.000000 25 C 2.089957 7.664436 5.631867 7.932337 0.000000 26 C 8.857086 3.028820 11.109149 1.403416 9.055298 27 C 7.962364 3.776224 9.767672 1.402980 7.730473 28 C 9.890801 4.412160 12.213934 2.425587 9.875040 29 C 9.095300 4.958604 11.002284 2.426154 8.670920 30 C 10.003828 5.220001 12.171363 2.803584 9.704622 31 C 11.227770 6.625273 13.442017 4.232498 10.778122 32 H 4.949312 4.213001 4.839767 5.688343 6.038048 33 H 3.201253 3.825257 6.132857 4.645088 3.870571 34 H 2.647803 4.607901 5.110941 6.047262 4.137260 35 H 6.405300 4.866569 5.734286 4.896547 6.523021 36 H 6.152427 5.780692 4.321925 6.396353 6.579974 37 H 7.008538 4.632719 5.936060 5.357758 7.591879 38 H 3.678726 5.670379 5.129835 5.621481 3.142205 39 H 4.691785 7.284378 3.373665 7.428693 4.286325 40 H 5.045797 8.512336 2.162480 9.984719 6.327336 41 H 5.781834 9.438569 2.145062 9.846777 5.547280 42 H 1.081159 6.943688 5.168449 8.197993 3.149533 43 H 7.613165 1.080622 9.823964 2.948923 8.471201 44 H 3.135537 8.483197 6.223102 8.494864 1.081424 45 H 9.016603 2.732668 11.352775 2.165018 9.442213 46 H 7.353423 4.039892 8.862692 2.146716 7.014218 47 H 10.746647 5.072574 13.204201 3.408813 10.791525 48 H 9.416401 5.900279 11.155550 3.409577 8.764192 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412169 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809075 6.140958 8.076901 7.520168 8.393511 33 H 5.727335 4.951852 6.827986 6.189697 7.032497 34 H 7.076082 6.504572 8.294685 7.811433 8.625167 35 H 6.233221 4.686387 7.173815 5.873067 7.024583 36 H 7.689890 6.364667 8.749181 7.605049 8.717499 37 H 6.515955 5.551547 7.614021 6.803129 7.744520 38 H 6.946673 5.273959 7.800534 6.349414 7.545241 39 H 8.816275 7.031318 9.703129 8.107513 9.392814 40 H 11.152209 10.244777 12.389586 11.576183 12.589733 41 H 11.226817 9.501263 12.161814 10.581847 11.873466 42 H 9.178238 8.513948 10.292440 9.702849 10.536592 43 H 2.922017 4.322267 4.257989 5.323014 5.301397 44 H 9.616589 8.142425 10.324014 8.960578 10.027212 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349598 3.256749 0.000000 34 H 9.986076 2.608691 1.779508 0.000000 35 H 8.266567 3.059483 4.256110 4.744458 0.000000 36 H 9.996899 2.498633 4.714388 4.530194 1.776284 37 H 9.054021 2.475975 4.852748 4.878191 1.774341 38 H 8.712067 4.034418 2.594931 3.459953 3.484901 39 H 10.541868 4.311114 4.529480 4.582907 3.539235 40 H 13.947541 4.494093 6.149522 4.651342 6.448824 41 H 13.018726 5.798442 6.603172 6.119729 5.557028 42 H 11.806783 4.913056 3.585202 2.548466 6.840994 43 H 6.636066 5.145943 4.666816 5.390120 5.922858 44 H 11.003171 6.969285 4.764967 5.189420 7.118215 45 H 4.581693 6.841638 5.921444 7.089524 6.700877 46 H 4.598290 5.573126 4.474457 6.004504 3.824861 47 H 2.675035 8.954897 7.711470 9.130714 8.194665 48 H 2.675932 8.049125 6.686653 8.339507 6.087570 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156937 4.701302 2.419880 0.000000 40 H 4.946938 6.144633 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500049 4.299845 42 H 6.419360 7.185840 4.509530 5.359256 4.685697 43 H 6.815911 5.592997 6.665676 8.345510 9.351623 44 H 7.263746 8.337788 3.666705 4.672405 7.145965 45 H 8.002562 6.731921 7.467755 9.319648 11.188631 46 H 5.531286 4.935244 4.372138 6.015920 9.490390 47 H 9.736096 8.529800 8.827670 10.759593 13.291322 48 H 7.849241 7.213544 6.441391 8.084070 11.919413 41 42 43 44 45 41 H 0.000000 42 H 6.242408 0.000000 43 H 10.483948 7.607975 0.000000 44 H 5.816712 4.166478 9.292081 0.000000 45 H 11.664029 9.214886 2.259806 10.086260 0.000000 46 H 8.483760 7.969319 4.792894 7.401347 4.297257 47 H 13.212222 11.100682 4.707227 11.247429 2.453506 48 H 10.526905 10.113478 6.344825 8.934654 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740154 0.0625195 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3880789078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000004 -0.000002 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2228 2076. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3127 1895. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000528 -0.000002089 -0.000001527 2 9 0.000000313 -0.000001935 -0.000000386 3 9 -0.000000049 0.000001224 0.000000322 4 8 -0.000000514 0.000001168 0.000000725 5 7 0.000000641 -0.000001538 0.000002673 6 7 0.000000164 0.000000496 -0.000001393 7 7 -0.000000890 0.000000225 0.000003500 8 7 -0.000000202 -0.000000635 0.000004054 9 7 -0.000000124 0.000001982 -0.000000593 10 6 0.000000066 0.000000202 -0.000000142 11 6 0.000000061 -0.000000335 -0.000001262 12 6 0.000000072 -0.000000990 0.000001391 13 6 0.000000097 0.000000331 0.000000386 14 6 -0.000000023 0.000000924 -0.000002211 15 6 0.000000183 -0.000001710 -0.000001474 16 6 -0.000000076 -0.000000534 -0.000000205 17 6 -0.000000331 0.000001598 0.000000437 18 6 0.000000213 -0.000001115 -0.000001378 19 6 0.000000393 -0.000000378 0.000000204 20 6 -0.000000215 0.000002052 0.000000470 21 6 0.000000437 -0.000001377 0.000003309 22 6 0.000000432 -0.000002693 -0.000001912 23 6 -0.000000575 0.000000926 0.000000082 24 6 0.000000076 -0.000000366 -0.000001199 25 6 -0.000000059 0.000001029 0.000004299 26 6 0.000000097 -0.000001257 -0.000001357 27 6 -0.000000073 0.000000954 -0.000000692 28 6 0.000000408 -0.000000554 -0.000001222 29 6 -0.000000409 0.000001588 -0.000000883 30 6 -0.000000221 0.000000740 -0.000000762 31 6 -0.000000380 0.000001374 -0.000000651 32 1 0.000000201 -0.000000947 -0.000001729 33 1 0.000000229 -0.000001232 0.000001193 34 1 0.000000461 -0.000002116 0.000000848 35 1 -0.000000216 0.000001686 -0.000002111 36 1 -0.000000177 0.000001296 -0.000002314 37 1 -0.000000001 0.000000606 -0.000003337 38 1 -0.000000281 0.000001057 0.000001669 39 1 -0.000000492 0.000002451 0.000000627 40 1 0.000000118 -0.000001136 -0.000000337 41 1 -0.000000556 0.000002979 0.000000731 42 1 0.000000456 -0.000002588 0.000003034 43 1 0.000000569 -0.000003207 -0.000001831 44 1 -0.000000325 0.000001043 0.000005136 45 1 0.000000452 -0.000002177 -0.000001852 46 1 -0.000000267 0.000001521 -0.000000578 47 1 0.000000217 -0.000001135 -0.000001517 48 1 -0.000000429 0.000002593 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000675 RMS 0.000000127 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 4.32D-11 DEPred=-3.36D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.21550859D-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: 0.37066 0.62934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79315 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91953 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 -0.00000 -0.00000 1.89106 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0.00000 0.00000 1.92764 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 -0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 0.00000 -0.00000 0.00000 0.00000 2.06920 A61 2.08538 0.00000 0.00000 -0.00000 0.00000 2.08539 A62 2.12860 -0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 -0.00000 0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 0.00000 2.07217 A66 2.00264 -0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10118 0.00000 -0.00000 -0.00000 -0.00000 2.10118 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A73 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D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13769 0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.920418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571737 2 9 0 -3.568843 -1.114872 1.743981 3 9 0 -7.012118 -1.112371 -1.424078 4 8 0 -0.871095 0.270612 -1.266943 5 7 0 -2.118245 2.042416 0.710883 6 7 0 1.546817 -1.022799 0.238436 7 7 0 -1.809858 2.736459 -0.406736 8 7 0 -3.471556 3.764276 0.718456 9 7 0 8.643704 0.965869 -1.664660 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262966 12 6 0 -1.428082 0.804228 1.013341 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805900 -2.525824 -0.929197 15 6 0 0.475537 -1.388872 0.874220 16 6 0 -3.968699 -0.894939 0.470488 17 6 0 -3.518008 -0.261955 -1.770235 18 6 0 2.648906 -0.973436 1.062964 19 6 0 -5.305007 -1.120569 0.183588 20 6 0 -4.850697 -0.475121 -2.109715 21 6 0 -3.110342 2.667028 1.364993 22 6 0 2.401548 -1.319451 2.369134 23 6 0 -5.723649 -0.901296 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756997 -0.358229 26 6 0 5.123767 -0.594155 1.256829 27 6 0 4.009818 -0.135943 -0.835961 28 6 0 6.332510 -0.201101 0.706610 29 6 0 5.213783 0.258824 -1.397578 30 6 0 6.385037 0.229462 -0.627710 31 6 0 7.630009 0.635301 -1.199669 32 1 0 -1.532180 -2.011898 1.029107 33 1 0 -0.368556 1.026911 1.163419 34 1 0 -1.846967 0.412234 1.940027 35 1 0 -0.149325 -2.116084 -1.698033 36 1 0 -1.796410 -2.689594 -1.361307 37 1 0 -0.407165 -3.491253 -0.606833 38 1 0 -1.060916 1.227212 -1.329407 39 1 0 -2.812356 0.062968 -2.526413 40 1 0 -5.990989 -1.455111 0.952548 41 1 0 -5.211083 -0.316730 -3.119859 42 1 0 -3.525293 2.297371 2.292395 43 1 0 3.084628 -1.357245 3.205624 44 1 0 -2.664885 4.518219 -1.126242 45 1 0 5.105337 -0.931644 2.287826 46 1 0 3.098894 -0.115143 -1.423498 47 1 0 7.238910 -0.227607 1.301978 48 1 0 5.253824 0.591344 -2.429475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801191 7 N 5.938622 4.748932 6.550724 2.775182 1.351247 8 N 7.163054 4.986707 6.395914 4.786428 2.190048 9 N 9.353604 12.848915 15.794991 9.548454 11.073469 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828396 6.106278 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602815 25 C 7.080383 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561678 7.726338 27 C 4.975406 8.065389 11.080720 4.916741 6.685142 28 C 6.079799 9.997395 13.544347 7.483940 8.743492 29 C 6.293331 9.428199 12.302582 6.086292 7.834886 30 C 6.767833 10.320459 13.487716 7.284351 8.796842 31 C 8.192770 11.710784 14.747767 8.509189 10.032878 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594454 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784082 3.906927 5.449329 3.102891 5.175855 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456307 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697113 44 H 8.014276 6.386472 7.119739 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056879 7.969436 46 H 4.904955 7.449235 10.160071 3.991758 6.035660 47 H 6.779534 10.853116 14.536368 8.521723 9.646696 48 H 7.116723 9.907995 12.424444 6.242515 8.143394 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676813 12.660563 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422989 1.547222 13 C 4.672471 3.426077 4.412437 11.827508 1.535093 14 C 3.026175 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578010 17 C 5.501464 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441288 19 C 6.852741 5.238435 5.244934 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047569 2.198887 1.323798 12.256849 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397402 5.390796 5.497434 14.498383 4.333290 24 C 2.453697 6.695435 8.589959 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708215 4.126835 26 C 3.743718 7.869917 9.652220 4.833087 6.837286 27 C 2.829702 6.504119 8.578979 4.834629 5.611658 28 C 4.878240 8.727369 10.575636 3.510892 7.936243 29 C 4.214942 7.513453 9.602131 3.512208 6.903753 30 C 5.072153 8.572641 10.557438 2.592131 7.970550 31 C 6.467045 9.703335 11.692495 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445771 2.160033 34 H 4.058634 3.303134 3.920167 11.106506 2.194103 35 H 2.796799 5.288856 7.173233 9.317560 2.830948 36 H 4.063810 5.509395 6.984552 11.065732 2.767571 37 H 3.259723 6.386860 7.986839 10.144121 3.502147 38 H 3.784304 1.920953 4.054827 9.713926 1.934193 39 H 5.275004 3.556063 4.966226 11.523852 2.708455 40 H 7.583889 6.074435 5.800374 15.062708 4.730981 41 H 7.579307 5.315198 5.866279 13.989918 4.713850 42 H 6.400670 3.228130 2.152204 12.865290 4.014451 43 H 3.358708 7.332364 8.683291 7.747248 5.836505 44 H 7.092508 2.103195 2.149898 11.865635 4.960894 45 H 4.107477 8.278621 9.903418 5.634070 7.128743 46 H 2.448430 5.767261 7.925193 5.654349 4.831220 47 H 5.844944 9.673965 11.445074 3.492674 8.914863 48 H 4.844080 7.654319 9.803532 3.495211 7.231055 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173134 21 C 4.908206 2.534499 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567731 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703841 8.343152 6.608405 4.731174 27 C 5.220689 5.820188 7.063430 5.376929 4.121370 28 C 7.362930 7.831446 9.446997 7.683561 5.978547 29 C 6.583095 7.086915 8.333329 6.649078 5.506990 30 C 7.545432 8.004263 9.448409 7.706625 6.308485 31 C 8.919913 9.326037 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879180 8.610628 6.916168 4.862344 46 H 4.567008 5.222733 6.218400 4.615532 3.712667 47 H 8.302762 8.732968 10.430682 8.659037 6.875662 48 H 7.045931 7.519719 8.582970 6.977667 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309848 6.820054 4.534110 4.997552 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578932 5.080778 26 C 9.131360 9.162628 2.511249 10.497060 10.527949 27 C 8.120321 7.586627 2.481812 9.422044 8.958025 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441335 8.755242 3.761825 10.726031 10.116302 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198612 5.702537 13.126733 12.563011 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094393 4.392808 5.368611 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362533 5.538811 45 H 9.254306 9.553974 2.745193 10.622559 10.893548 46 H 7.358406 6.627607 2.668642 8.615054 7.987270 47 H 11.258206 11.187089 4.656342 12.625293 12.564215 48 H 9.781296 8.837859 4.629392 11.011251 10.165675 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808008 2.539194 9.807580 0.000000 25 C 2.089958 7.664443 5.631884 7.932287 0.000000 26 C 8.857063 3.028821 11.109147 1.403415 9.055281 27 C 7.962256 3.776223 9.767660 1.402980 7.730358 28 C 9.890758 4.412160 12.213931 2.425587 9.875001 29 C 9.095180 4.958602 11.002272 2.426154 8.670788 30 C 10.003740 5.219999 12.171354 2.803583 9.704531 31 C 11.227669 6.625272 13.442007 4.232498 10.778016 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645042 3.870572 34 H 2.647805 4.607901 5.110944 6.047225 4.137262 35 H 6.405303 4.866562 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286338 40 H 5.045816 8.512332 2.162479 9.984709 6.327350 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197937 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483206 6.223119 8.494813 1.081424 45 H 9.016620 2.732669 11.352777 2.165018 9.442239 46 H 7.353284 4.039889 8.862676 2.146716 7.014063 47 H 10.746623 5.072575 13.204200 3.408813 10.791507 48 H 9.416249 5.900277 11.155533 3.409577 8.764018 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809074 6.140963 8.076902 7.520173 8.393513 33 H 5.727319 4.951758 6.827955 6.189602 7.032430 34 H 7.076066 6.504501 8.294658 7.811359 8.625113 35 H 6.233216 4.686427 7.173817 5.873107 7.024604 36 H 7.689886 6.364700 8.749184 7.605083 8.717518 37 H 6.515952 5.551607 7.614030 6.803191 7.744557 38 H 6.946675 5.273900 7.800525 6.349352 7.545204 39 H 8.816279 7.031304 9.703130 8.107498 9.392807 40 H 11.152203 10.244760 12.389578 11.576164 12.589719 41 H 11.226820 9.501257 12.161816 10.581840 11.873463 42 H 9.178211 8.513843 10.292393 9.702733 10.536503 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616574 8.142306 10.323975 8.960440 10.027116 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349526 3.256750 0.000000 34 H 9.986017 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054065 2.475975 4.852740 4.878191 1.774342 38 H 8.712025 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448838 41 H 13.018723 5.798434 6.603174 6.119731 5.557037 42 H 11.806683 4.913064 3.585198 2.548466 6.840999 43 H 6.636063 5.145942 4.666827 5.390123 5.922849 44 H 11.003059 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841634 5.921463 7.089535 6.700854 46 H 4.598290 5.573132 4.474331 6.004413 3.824927 47 H 2.675034 8.954897 7.711456 9.130699 8.194659 48 H 2.675932 8.049132 6.686536 8.339417 6.087627 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359268 4.685720 43 H 6.815904 5.592982 6.665693 8.345518 9.351618 44 H 7.263751 8.337789 3.666704 4.672417 7.145978 45 H 8.002542 6.731890 7.467778 9.319657 11.188630 46 H 5.531335 4.935333 4.372047 6.015897 9.490368 47 H 9.736092 8.529796 8.827672 10.759598 13.291317 48 H 7.849289 7.213628 6.441306 8.084048 11.919391 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664034 9.214897 2.259812 10.086289 0.000000 46 H 8.483749 7.969187 4.792889 7.401187 4.297257 47 H 13.212226 11.100653 4.707229 11.247412 2.453507 48 H 10.526895 10.113332 6.344821 8.934469 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888977686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2833 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2320 1826. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000002592 -0.000001783 2 9 0.000000363 -0.000001888 -0.000000344 3 9 -0.000000226 0.000001221 0.000000264 4 8 -0.000000235 0.000001221 0.000000510 5 7 -0.000000007 -0.000000706 0.000002552 6 7 0.000000101 -0.000000235 -0.000001257 7 7 -0.000000112 0.000000341 0.000003180 8 7 -0.000000042 -0.000000900 0.000004659 9 7 -0.000000343 0.000001882 -0.000000534 10 6 -0.000000039 0.000000079 0.000000195 11 6 0.000000085 -0.000000326 -0.000001368 12 6 0.000000172 -0.000001081 0.000001182 13 6 -0.000000071 0.000000377 0.000000150 14 6 -0.000000097 0.000000895 -0.000002321 15 6 0.000000195 -0.000000884 -0.000001366 16 6 0.000000109 -0.000000601 -0.000000112 17 6 -0.000000310 0.000001670 0.000000491 18 6 0.000000228 -0.000001012 -0.000001387 19 6 0.000000046 -0.000000361 -0.000000073 20 6 -0.000000368 0.000001974 0.000000518 21 6 0.000000190 -0.000001516 0.000003367 22 6 0.000000464 -0.000002346 -0.000001671 23 6 -0.000000178 0.000000947 0.000000251 24 6 0.000000132 -0.000000409 -0.000001200 25 6 -0.000000069 0.000000204 0.000004294 26 6 0.000000227 -0.000001140 -0.000001456 27 6 -0.000000158 0.000000921 -0.000000783 28 6 0.000000127 -0.000000553 -0.000001269 29 6 -0.000000254 0.000001527 -0.000000625 30 6 -0.000000110 0.000000796 -0.000000876 31 6 -0.000000233 0.000001413 -0.000000679 32 1 0.000000246 -0.000001103 -0.000001650 33 1 0.000000184 -0.000001211 0.000001193 34 1 0.000000355 -0.000002028 0.000000834 35 1 -0.000000259 0.000001686 -0.000002011 36 1 -0.000000171 0.000001305 -0.000002289 37 1 -0.000000014 0.000000584 -0.000003358 38 1 -0.000000278 0.000001315 0.000001520 39 1 -0.000000474 0.000002453 0.000000676 40 1 0.000000223 -0.000001152 -0.000000272 41 1 -0.000000570 0.000002986 0.000000729 42 1 0.000000371 -0.000002417 0.000003025 43 1 0.000000629 -0.000003169 -0.000001856 44 1 -0.000000341 0.000001074 0.000005120 45 1 0.000000450 -0.000002175 -0.000001799 46 1 -0.000000259 0.000001494 -0.000000605 47 1 0.000000253 -0.000001126 -0.000001475 48 1 -0.000000462 0.000002566 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005120 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000021 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= -6.87D-11 DEPred=-5.92D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.12120289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72981 0.27019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 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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=-4.960358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718958 2.571737 2 9 0 -3.568843 -1.114878 1.743977 3 9 0 -7.012116 -1.112373 -1.424085 4 8 0 -0.871095 0.270620 -1.266939 5 7 0 -2.118251 2.042416 0.710891 6 7 0 1.546819 -1.022797 0.238435 7 7 0 -1.809864 2.736463 -0.406725 8 7 0 -3.471568 3.764272 0.718466 9 7 0 8.643711 0.965850 -1.664667 10 6 0 -1.558202 -0.216466 -0.142141 11 6 0 -0.888702 -1.568573 0.262964 12 6 0 -1.428085 0.804228 1.013346 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805897 -2.525818 -0.929201 15 6 0 0.475538 -1.388868 0.874219 16 6 0 -3.968698 -0.894943 0.470485 17 6 0 -3.518007 -0.261950 -1.770236 18 6 0 2.648908 -0.973432 1.062964 19 6 0 -5.305006 -1.120574 0.183583 20 6 0 -4.850695 -0.475117 -2.109717 21 6 0 -3.110352 2.667022 1.365001 22 6 0 2.401548 -1.319444 2.369134 23 6 0 -5.723647 -0.901297 -1.120651 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651664 3.756998 -0.358218 26 6 0 5.123766 -0.594137 1.256833 27 6 0 4.009824 -0.135964 -0.835969 28 6 0 6.332510 -0.201089 0.706613 29 6 0 5.213790 0.258798 -1.397588 30 6 0 6.385041 0.229453 -0.627714 31 6 0 7.630015 0.635286 -1.199675 32 1 0 -1.532178 -2.011898 1.029105 33 1 0 -0.368560 1.026913 1.163426 34 1 0 -1.846971 0.412231 1.940031 35 1 0 -0.149323 -2.116074 -1.698036 36 1 0 -1.796407 -2.689588 -1.361311 37 1 0 -0.407160 -3.491247 -0.606840 38 1 0 -1.060918 1.227220 -1.329400 39 1 0 -2.812354 0.062978 -2.526411 40 1 0 -5.990988 -1.455119 0.952541 41 1 0 -5.211080 -0.316723 -3.119861 42 1 0 -3.525303 2.297362 2.292401 43 1 0 3.084628 -1.357237 3.205624 44 1 0 -2.664895 4.518223 -1.126228 45 1 0 5.105333 -0.931608 2.287837 46 1 0 3.098903 -0.115177 -1.423510 47 1 0 7.238908 -0.227581 1.301985 48 1 0 5.253835 0.591301 -2.429490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082210 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333399 8.719367 3.128161 4.801197 7 N 5.938616 4.748932 6.550724 2.775182 1.351247 8 N 7.163048 4.986706 6.395910 4.786428 2.190048 9 N 9.353605 12.848921 15.794993 9.548459 11.073486 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678656 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095180 6.384346 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.652000 19 C 6.534988 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965203 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143882 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602823 25 C 7.080377 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561676 7.726337 27 C 4.975407 8.065395 11.080723 4.916749 6.685164 28 C 6.079800 9.997396 13.544347 7.483939 8.743494 29 C 6.293331 9.428206 12.302585 6.086300 7.834909 30 C 6.767833 10.320463 13.487717 7.284354 8.796856 31 C 8.192770 11.710789 14.747768 8.509194 10.032894 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281910 3.894371 7.443694 2.594454 2.073030 34 H 3.417222 2.309837 6.349836 3.355151 2.059583 35 H 4.381178 4.954086 6.941209 2.530437 5.193520 36 H 4.784084 3.906925 5.449327 3.102893 5.175854 37 H 3.818359 4.601055 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871466 3.456305 6.131592 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697110 44 H 8.014270 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693141 12.674525 7.056874 7.969425 46 H 4.904955 7.449243 10.160074 3.991772 6.035692 47 H 6.779534 10.853116 14.536367 8.521721 9.646694 48 H 7.116724 9.908003 12.424447 6.242526 8.143425 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952026 2.254707 0.000000 9 N 7.611989 10.676831 12.660587 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.423001 1.547222 13 C 4.672473 3.426077 4.412435 11.827512 1.535093 14 C 3.026173 5.382613 7.027505 10.100878 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692218 12.926496 2.578009 17 C 5.501464 3.710443 4.733524 12.223993 2.548253 18 C 1.377274 5.983641 7.747563 6.865744 4.441290 19 C 6.852742 5.238436 5.244931 14.224482 3.868080 20 C 6.836809 4.739312 5.279491 13.578418 3.844316 21 C 6.047575 2.198887 1.323798 12.256870 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390796 5.497431 14.498385 4.333290 24 C 2.453698 6.695443 8.589969 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708237 4.126834 26 C 3.743719 7.869915 9.652219 4.833087 6.837285 27 C 2.829701 6.504142 8.579006 4.834629 5.611666 28 C 4.878241 8.727370 10.575640 3.510892 7.936244 29 C 4.214942 7.513478 9.602160 3.512208 6.903760 30 C 5.072153 8.572655 10.557456 2.592131 7.970555 31 C 6.467045 9.703351 11.692517 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953912 2.732269 4.161704 9.445786 2.160033 34 H 4.058639 3.303134 3.920167 11.106518 2.194103 35 H 2.796797 5.288856 7.173232 9.317554 2.830947 36 H 4.063809 5.509396 6.984550 11.065727 2.767572 37 H 3.259719 6.386861 7.986838 10.144110 3.502147 38 H 3.784307 1.920954 4.054827 9.713935 1.934193 39 H 5.275005 3.556062 4.966223 11.523854 2.708455 40 H 7.583890 6.074436 5.800372 15.062712 4.730981 41 H 7.579307 5.315197 5.866274 13.989918 4.713850 42 H 6.400676 3.228130 2.152204 12.865310 4.014450 43 H 3.358708 7.332360 8.683289 7.747249 5.836503 44 H 7.092514 2.103195 2.149898 11.865658 4.960894 45 H 4.107479 8.278609 9.903405 5.634070 7.128739 46 H 2.448428 5.767296 7.925230 5.654349 4.831232 47 H 5.844944 9.673961 11.445072 3.492674 8.914862 48 H 4.844079 7.654355 9.803572 3.495211 7.231065 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073099 5.090639 2.798316 5.182661 6.530477 24 C 4.940821 5.567738 7.048567 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703840 8.343151 6.608407 4.731174 27 C 5.220688 5.820205 7.063435 5.376920 4.121369 28 C 7.362930 7.831449 9.446998 7.683561 5.978547 29 C 6.583094 7.086932 8.333335 6.649068 5.506990 30 C 7.545432 8.004273 9.448412 7.706621 6.308485 31 C 8.919913 9.326049 10.747605 9.012788 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618942 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937483 6.406008 5.621945 43 H 4.948865 5.462838 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879172 8.610625 6.916175 4.862345 46 H 4.567007 5.222758 6.218408 4.615517 3.712666 47 H 8.302762 8.732967 10.430682 8.659040 6.875662 48 H 7.045930 7.519742 8.582978 6.977654 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309845 6.820059 4.534108 4.997549 22 C 6.660714 7.300260 1.373678 8.012936 8.565513 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919244 7.804684 1.470268 9.270603 9.173232 25 C 4.905291 4.346986 7.245191 5.578931 5.080776 26 C 9.131360 9.162627 2.511249 10.497060 10.527948 27 C 8.120326 7.586631 2.481812 9.422048 8.958027 28 C 10.327250 10.157321 3.780532 11.685494 11.535635 29 C 9.441341 8.755245 3.761825 10.726035 10.116305 30 C 10.472355 9.980841 4.273642 11.795676 11.354933 31 C 11.817833 11.198614 5.702538 13.126736 12.563013 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492944 3.621683 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558648 3.845909 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094399 4.392805 5.368607 43 H 7.579190 8.339881 2.219944 8.920465 9.591681 44 H 5.792387 4.898223 7.949046 6.362532 5.538809 45 H 9.254305 9.553972 2.745194 10.622558 10.893546 46 H 7.358413 6.627613 2.668642 8.615060 7.987274 47 H 11.258206 11.187087 4.656342 12.625293 12.564214 48 H 9.781303 8.837865 4.629392 11.011257 10.165679 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808017 2.539194 9.807581 0.000000 25 C 2.089958 7.664441 5.631882 7.932295 0.000000 26 C 8.857063 3.028821 11.109147 1.403415 9.055279 27 C 7.962280 3.776223 9.767663 1.402980 7.730383 28 C 9.890762 4.412160 12.213931 2.425587 9.875004 29 C 9.095207 4.958603 11.002275 2.426154 8.670817 30 C 10.003756 5.219999 12.171356 2.803583 9.704548 31 C 11.227688 6.625272 13.442009 4.232498 10.778036 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645050 3.870572 34 H 2.647805 4.607900 5.110944 6.047231 4.137262 35 H 6.405302 4.866563 5.734295 4.896556 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357775 7.591881 38 H 3.678723 5.670390 5.129835 5.621465 3.142204 39 H 4.691795 7.284382 3.373665 7.428691 4.286336 40 H 5.045814 8.512333 2.162479 9.984711 6.327349 41 H 5.781849 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168468 8.197947 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223117 8.494822 1.081424 45 H 9.016609 2.732669 11.352776 2.165018 9.442226 46 H 7.353317 4.039890 8.862680 2.146716 7.014101 47 H 10.746621 5.072575 13.204199 3.408813 10.791504 48 H 9.416284 5.900278 11.155538 3.409578 8.764059 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727318 4.951779 6.827958 6.189623 7.032443 34 H 7.076066 6.504517 8.294660 7.811376 8.625123 35 H 6.233219 4.686417 7.173818 5.873097 7.024600 36 H 7.689889 6.364692 8.749185 7.605075 8.717514 37 H 6.515955 5.551592 7.614030 6.803176 7.744549 38 H 6.946673 5.273914 7.800525 6.349366 7.545211 39 H 8.816277 7.031308 9.703130 8.107502 9.392808 40 H 11.152204 10.244764 12.389580 11.576169 12.589722 41 H 11.226818 9.501258 12.161815 10.581842 11.873463 42 H 9.178212 8.513866 10.292398 9.702758 10.536519 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616572 8.142333 10.323978 8.960470 10.027134 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349540 3.256750 0.000000 34 H 9.986028 2.608694 1.779508 0.000000 35 H 8.266586 3.059483 4.256101 4.744457 0.000000 36 H 9.996917 2.498633 4.714385 4.530199 1.776284 37 H 9.054055 2.475975 4.852741 4.878191 1.774342 38 H 8.712033 4.034416 2.594930 3.459951 3.484898 39 H 10.541861 4.311108 4.529481 4.582908 3.539238 40 H 13.947529 4.494091 6.149525 4.651345 6.448835 41 H 13.018723 5.798435 6.603174 6.119731 5.557035 42 H 11.806702 4.913062 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922851 44 H 11.003080 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921453 7.089528 6.700862 46 H 4.598290 5.573130 4.474361 6.004435 3.824909 47 H 2.675034 8.954898 7.711454 9.130698 8.194662 48 H 2.675932 8.049130 6.686563 8.339438 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946952 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592984 6.665689 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672415 7.145977 45 H 8.002549 6.731901 7.467770 9.319654 11.188629 46 H 5.531322 4.935309 4.372070 6.015904 9.490374 47 H 9.736094 8.529800 8.827669 10.759596 13.291317 48 H 7.849277 7.213606 6.441327 8.084054 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816728 4.166479 9.292093 0.000000 45 H 11.664032 9.214887 2.259810 10.086275 0.000000 46 H 8.483752 7.969219 4.792891 7.401226 4.297257 47 H 13.212224 11.100653 4.707229 11.247408 2.453507 48 H 10.526897 10.113366 6.344822 8.934512 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887300023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 343 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2432 766. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000519 -0.000002601 -0.000001829 2 9 0.000000353 -0.000001877 -0.000000383 3 9 -0.000000224 0.000001223 0.000000270 4 8 -0.000000242 0.000001232 0.000000513 5 7 0.000000089 -0.000000823 0.000002535 6 7 0.000000077 -0.000000221 -0.000001247 7 7 -0.000000145 0.000000353 0.000003140 8 7 0.000000060 -0.000000831 0.000004510 9 7 -0.000000299 0.000001918 -0.000000551 10 6 0.000000009 0.000000076 0.000000155 11 6 0.000000096 -0.000000301 -0.000001320 12 6 0.000000177 -0.000001086 0.000001158 13 6 -0.000000072 0.000000378 0.000000163 14 6 -0.000000096 0.000000891 -0.000002322 15 6 0.000000185 -0.000000895 -0.000001351 16 6 0.000000091 -0.000000616 -0.000000044 17 6 -0.000000318 0.000001668 0.000000470 18 6 0.000000193 -0.000001024 -0.000001377 19 6 0.000000085 -0.000000351 -0.000000042 20 6 -0.000000392 0.000001967 0.000000510 21 6 0.000000146 -0.000001448 0.000003360 22 6 0.000000492 -0.000002350 -0.000001662 23 6 -0.000000191 0.000000957 0.000000204 24 6 0.000000115 -0.000000411 -0.000001220 25 6 -0.000000191 0.000000244 0.000004424 26 6 0.000000306 -0.000001149 -0.000001453 27 6 -0.000000126 0.000000958 -0.000000837 28 6 0.000000153 -0.000000527 -0.000001395 29 6 -0.000000161 0.000001542 -0.000000544 30 6 -0.000000057 0.000000820 -0.000000901 31 6 -0.000000455 0.000001324 -0.000000575 32 1 0.000000253 -0.000001108 -0.000001654 33 1 0.000000190 -0.000001204 0.000001197 34 1 0.000000340 -0.000002029 0.000000847 35 1 -0.000000257 0.000001690 -0.000002014 36 1 -0.000000176 0.000001304 -0.000002294 37 1 -0.000000016 0.000000580 -0.000003357 38 1 -0.000000278 0.000001293 0.000001524 39 1 -0.000000459 0.000002448 0.000000674 40 1 0.000000212 -0.000001148 -0.000000273 41 1 -0.000000566 0.000002981 0.000000734 42 1 0.000000354 -0.000002437 0.000003078 43 1 0.000000637 -0.000003172 -0.000001851 44 1 -0.000000329 0.000001024 0.000005153 45 1 0.000000445 -0.000002207 -0.000001789 46 1 -0.000000270 0.000001510 -0.000000594 47 1 0.000000226 -0.000001149 -0.000001483 48 1 -0.000000483 0.000002583 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001399 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 0.000000024 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -1.68D-11 DEPred=-4.96D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.11036439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 0.00000 0.00000 0.00000 0.00000 1.10104 D12 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D13 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 D14 -2.07607 0.00000 0.00000 0.00001 0.00001 -2.07606 D15 -0.01680 0.00000 0.00000 0.00001 0.00001 -0.01679 D16 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11348 -0.00000 0.00000 -0.00000 -0.00000 -3.11348 D19 0.03504 0.00000 0.00000 -0.00001 -0.00001 0.03503 D20 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00704 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D24 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D26 0.00726 0.00000 0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00001 0.00001 -0.91718 D31 1.25162 0.00000 0.00000 0.00001 0.00001 1.25163 D32 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D33 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98740 D34 -0.81860 0.00000 0.00000 0.00001 0.00001 -0.81859 D35 1.22980 0.00000 0.00000 0.00001 0.00001 1.22981 D36 1.17901 0.00000 0.00000 0.00001 0.00001 1.17902 D37 -2.93537 -0.00000 0.00000 0.00001 0.00001 -2.93536 D38 -0.88697 0.00000 0.00000 0.00001 0.00001 -0.88696 D39 1.15990 -0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 -0.00000 -0.00000 -0.96683 D46 -3.05141 0.00000 0.00000 -0.00000 -0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 -0.00000 -0.00000 1.13180 D48 -3.09521 0.00000 0.00000 0.00000 0.00000 -3.09521 D49 0.05236 0.00000 0.00000 0.00000 0.00000 0.05236 D50 1.12805 0.00000 0.00000 0.00000 0.00000 1.12805 D51 -2.00756 0.00000 0.00000 0.00000 0.00000 -2.00756 D52 -0.98448 -0.00000 0.00000 0.00000 0.00000 -0.98448 D53 2.16309 -0.00000 0.00000 0.00000 0.00000 2.16309 D54 1.12694 0.00000 0.00000 0.00000 0.00000 1.12694 D55 -0.97573 0.00000 0.00000 0.00000 0.00000 -0.97573 D56 -3.06462 0.00000 0.00000 0.00000 0.00000 -3.06462 D57 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 0.00000 0.00000 3.10942 D59 1.02053 -0.00000 0.00000 0.00000 0.00000 1.02053 D60 -3.11792 0.00000 0.00000 0.00000 0.00000 -3.11792 D61 1.06260 0.00000 0.00000 0.00000 0.00000 1.06260 D62 -1.02629 0.00000 0.00000 0.00000 0.00000 -1.02629 D63 1.93477 0.00000 0.00000 0.00002 0.00002 1.93479 D64 -1.23770 0.00000 0.00000 0.00002 0.00002 -1.23768 D65 -2.16757 0.00000 0.00000 0.00002 0.00002 -2.16755 D66 0.94314 0.00000 0.00000 0.00002 0.00002 0.94317 D67 -0.10332 0.00000 0.00000 0.00002 0.00002 -0.10330 D68 3.00739 0.00000 0.00000 0.00002 0.00002 3.00742 D69 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13909 -0.00000 0.00000 -0.00001 -0.00001 3.13908 D88 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D89 -3.05428 0.00000 0.00000 0.00005 0.00005 -3.05424 D90 0.08789 0.00000 0.00000 0.00005 0.00005 0.08793 D91 0.09127 0.00000 0.00000 0.00005 0.00005 0.09132 D92 -3.04974 0.00000 0.00000 0.00005 0.00005 -3.04969 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00001 0.00001 0.01135 D103 0.00402 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.082014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718993 2.571736 2 9 0 -3.568842 -1.114855 1.743990 3 9 0 -7.012126 -1.112362 -1.424059 4 8 0 -0.871096 0.270588 -1.266955 5 7 0 -2.118225 2.042417 0.710862 6 7 0 1.546811 -1.022804 0.238440 7 7 0 -1.809839 2.736447 -0.406764 8 7 0 -3.471519 3.764291 0.718430 9 7 0 8.643685 0.965925 -1.664641 10 6 0 -1.558201 -0.216480 -0.142148 11 6 0 -0.888709 -1.568587 0.262969 12 6 0 -1.428070 0.804225 1.013327 13 6 0 -3.036807 -0.461684 -0.473975 14 6 0 -0.805909 -2.525844 -0.929187 15 6 0 0.475533 -1.388886 0.874222 16 6 0 -3.968700 -0.894931 0.470497 17 6 0 -3.518012 -0.261970 -1.770234 18 6 0 2.648902 -0.973447 1.062965 19 6 0 -5.305010 -1.120555 0.183602 20 6 0 -4.850703 -0.475131 -2.109708 21 6 0 -3.110311 2.667044 1.364974 22 6 0 2.401547 -1.319476 2.369132 23 6 0 -5.723655 -0.901292 -1.120633 24 6 0 3.943663 -0.566211 0.497776 25 6 0 -2.651624 3.756995 -0.358261 26 6 0 5.123768 -0.594197 1.256818 27 6 0 4.009799 -0.135889 -0.835941 28 6 0 6.332508 -0.201129 0.706603 29 6 0 5.213761 0.258893 -1.397554 30 6 0 6.385023 0.229491 -0.627699 31 6 0 7.629992 0.635345 -1.199654 32 1 0 -1.532187 -2.011901 1.029114 33 1 0 -0.368541 1.026901 1.163400 34 1 0 -1.846955 0.412242 1.940018 35 1 0 -0.149331 -2.116112 -1.698025 36 1 0 -1.796419 -2.689612 -1.361297 37 1 0 -0.407179 -3.491272 -0.606817 38 1 0 -1.060911 1.227189 -1.329424 39 1 0 -2.812360 0.062942 -2.526416 40 1 0 -5.990993 -1.455086 0.952567 41 1 0 -5.211090 -0.316748 -3.119852 42 1 0 -3.525259 2.297398 2.292381 43 1 0 3.084629 -1.357273 3.205621 44 1 0 -2.664851 4.518210 -1.126280 45 1 0 5.105346 -0.931732 2.287801 46 1 0 3.098870 -0.115057 -1.423467 47 1 0 7.238914 -0.227668 1.301960 48 1 0 5.253795 0.591456 -2.429437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617035 4.273532 6.296783 0.000000 5 N 5.082230 3.624915 6.201676 2.933678 0.000000 6 N 2.562475 5.333391 8.719365 3.128154 4.801171 7 N 5.938638 4.748933 6.550726 2.775180 1.351247 8 N 7.163069 4.986713 6.395929 4.786429 2.190048 9 N 9.353603 12.848900 15.794986 9.548441 11.073417 10 C 3.865683 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678675 2.966419 6.387163 2.407213 1.449454 13 C 5.018526 2.372564 4.138744 2.419782 2.918587 14 C 3.914538 4.095188 6.384352 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025211 4.304428 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259281 3.616596 3.612733 2.746465 3.664074 18 C 2.538467 6.256527 9.976976 4.400743 5.651982 19 C 6.534990 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664772 21 C 5.965223 3.828402 6.106290 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143892 5.872011 23 C 7.496052 3.590946 1.340439 4.994200 5.001892 24 C 3.979873 7.634906 11.136473 5.195807 6.602789 25 C 7.080399 5.384762 6.622729 4.018835 2.089812 26 C 4.705028 8.721805 12.439273 6.561682 7.726335 27 C 4.975406 8.065372 11.080714 4.916720 6.685080 28 C 6.079799 9.997389 13.544346 7.483940 8.743477 29 C 6.293330 9.428182 12.302576 6.086270 7.834819 30 C 6.767832 10.320446 13.487711 7.284340 8.796799 31 C 8.192768 11.710770 14.747761 8.509177 10.032829 32 H 2.768924 2.337457 6.070993 3.304350 4.108797 33 H 3.281933 3.894371 7.443696 2.594455 2.073030 34 H 3.417239 2.309837 6.349837 3.355151 2.059583 35 H 4.381168 4.954093 6.941219 2.530435 5.193518 36 H 4.784076 3.906936 5.449335 3.102887 5.175857 37 H 3.818341 4.601062 7.067703 3.847414 5.940174 38 H 5.212768 4.606600 6.395265 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323330 3.857475 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459473 42 H 5.871483 3.456313 6.131609 4.880719 2.132127 43 H 2.447494 6.816436 11.110282 6.188831 6.697118 44 H 8.014292 6.386476 7.119748 4.612986 3.131046 45 H 4.436513 8.693147 12.674528 7.056892 7.969458 46 H 4.904954 7.449212 10.160062 3.991723 6.035572 47 H 6.779534 10.853114 14.536368 8.521728 9.646695 48 H 7.116722 9.907972 12.424435 6.242484 8.143306 6 7 8 9 10 6 N 0.000000 7 N 5.080881 0.000000 8 N 6.951999 2.254707 0.000000 9 N 7.611989 10.676758 12.660492 0.000000 10 C 3.230496 2.975420 4.499768 10.382415 0.000000 11 C 2.496044 4.453128 5.942890 10.050173 1.562221 12 C 3.576087 2.428145 3.608966 10.422951 1.547223 13 C 4.672466 3.426078 4.412444 11.827496 1.535093 14 C 3.026181 5.382611 7.027510 10.100900 2.553142 15 C 1.298411 4.886944 6.492974 8.871847 2.558050 16 C 5.521871 4.314763 4.692228 12.926479 2.578010 17 C 5.501460 3.710446 4.733538 12.223983 2.548252 18 C 1.377274 5.983627 7.747542 6.865744 4.441285 19 C 6.852738 5.238437 5.244945 14.224468 3.868080 20 C 6.836806 4.739315 5.279508 13.578411 3.844315 21 C 6.047548 2.198886 1.323798 12.256786 3.604882 22 C 2.314830 6.472394 7.941183 7.775518 4.816921 23 C 7.397399 5.390799 5.497448 14.498376 4.333291 24 C 2.453698 6.695411 8.589927 5.395711 5.549984 25 C 6.389787 1.323809 1.353345 11.708147 4.126836 26 C 3.743717 7.869917 9.652213 4.833086 6.837286 27 C 2.829704 6.504052 8.578903 4.834629 5.611637 28 C 4.878239 8.727356 10.575615 3.510891 7.936239 29 C 4.214943 7.513382 9.602046 3.512208 6.903731 30 C 5.072153 8.572596 10.557381 2.592130 7.970537 31 C 6.467045 9.703284 11.692429 1.163215 9.287993 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953881 2.732271 4.161703 9.445727 2.160033 34 H 4.058617 3.303134 3.920168 11.106469 2.194102 35 H 2.796805 5.288853 7.173236 9.317575 2.830948 36 H 4.063815 5.509394 6.984560 11.065747 2.767572 37 H 3.259735 6.386859 7.986842 10.144148 3.502147 38 H 3.784294 1.920951 4.054827 9.713899 1.934193 39 H 5.275001 3.556065 4.966236 11.523845 2.708454 40 H 7.583886 6.074437 5.800385 15.062698 4.730982 41 H 7.579305 5.315200 5.866293 13.989914 4.713849 42 H 6.400650 3.228129 2.152204 12.865227 4.014454 43 H 3.358708 7.332372 8.683294 7.747245 5.836509 44 H 7.092489 2.103195 2.149898 11.865562 4.960896 45 H 4.107474 8.278647 9.903442 5.634070 7.128751 46 H 2.448433 5.767164 7.925091 5.654349 4.831187 47 H 5.844943 9.673967 11.445069 3.492673 8.914864 48 H 4.844082 7.654222 9.803420 3.495211 7.231026 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907368 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447952 5.911968 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843041 5.827833 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629886 6.126950 5.435962 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182667 6.530476 24 C 4.940821 5.567710 7.048559 5.332431 3.584192 25 C 5.644078 3.478101 4.237807 6.573178 6.146398 26 C 6.171470 6.703838 8.343152 6.608399 4.731173 27 C 5.220691 5.820140 7.063414 5.376953 4.121371 28 C 7.362929 7.831435 9.446995 7.683561 5.978546 29 C 6.583097 7.086865 8.333313 6.649102 5.506991 30 C 7.545432 8.004230 9.448399 7.706638 6.308485 31 C 8.919913 9.326001 10.747590 9.012807 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796052 1.093026 3.466486 4.146349 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185089 3.545835 1.090911 2.745135 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091999 3.427693 5.618951 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937492 6.406015 5.621940 43 H 4.948865 5.462845 7.198158 5.796420 3.499114 44 H 6.491056 4.461080 5.036189 7.287881 6.982679 45 H 6.358791 6.879197 8.610633 6.916151 4.862341 46 H 4.567012 5.222665 6.218377 4.615572 3.712669 47 H 8.302760 8.732967 10.430683 8.659031 6.875661 48 H 7.045934 7.519655 8.582949 6.977702 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771549 4.309857 6.820038 4.534120 4.997563 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387217 1.386336 24 C 7.919235 7.804679 1.470268 9.270596 9.173229 25 C 4.905297 4.346996 7.245173 5.578939 5.080787 26 C 9.131359 9.162629 2.511249 10.497059 10.527950 27 C 8.120306 7.586616 2.481812 9.422033 8.958017 28 C 10.327245 10.157320 3.780532 11.685491 11.535635 29 C 9.441320 8.755230 3.761825 10.726019 10.116293 30 C 10.472342 9.980832 4.273641 11.795665 11.354927 31 C 11.817818 11.198604 5.702537 13.126723 12.563005 32 H 2.737932 3.852545 4.308252 3.967818 4.819378 33 H 4.139408 4.492946 3.621663 5.471772 5.749705 34 H 2.893094 4.124677 4.785612 4.170444 5.119591 35 H 4.558656 3.845915 4.093758 5.577874 4.996518 36 H 3.360826 3.004089 5.346321 4.142326 3.846127 37 H 4.537183 4.632409 4.297353 5.498528 5.576800 38 H 4.024717 2.906759 4.932448 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702279 4.801589 7.094375 4.392820 5.368622 43 H 7.579189 8.339885 2.219944 8.920464 9.591683 44 H 5.792393 4.898233 7.949030 6.362539 5.538821 45 H 9.254310 9.553979 2.745192 10.622561 10.893552 46 H 7.358386 6.627590 2.668642 8.615039 7.987258 47 H 11.258205 11.187091 4.656342 12.625292 12.564217 48 H 9.781277 8.837843 4.629392 11.011236 10.165663 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073542 8.852810 0.000000 24 C 7.807978 2.539193 9.807576 0.000000 25 C 2.089958 7.664447 5.631893 7.932257 0.000000 26 C 8.857056 3.028821 11.109147 1.403415 9.055278 27 C 7.962187 3.776221 9.767652 1.402980 7.730283 28 C 9.890738 4.412160 12.213929 2.425587 9.874983 29 C 9.095105 4.958601 11.002263 2.426154 8.670705 30 C 10.003688 5.219998 12.171349 2.803583 9.704477 31 C 11.227611 6.625270 13.442001 4.232497 10.777953 32 H 4.949323 4.213000 4.839758 5.688346 6.038055 33 H 3.201250 3.825266 6.132860 4.645015 3.870572 34 H 2.647806 4.607901 5.110945 6.047204 4.137264 35 H 6.405305 4.866557 5.734305 4.896564 6.523022 36 H 6.152448 5.780683 4.321942 6.396368 6.579984 37 H 7.008547 4.632700 5.936069 5.357792 7.591883 38 H 3.678723 5.670400 5.129834 5.621451 3.142203 39 H 4.691805 7.284387 3.373665 7.428689 4.286345 40 H 5.045826 8.512331 2.162479 9.984704 6.327356 41 H 5.781864 9.438573 2.145062 9.846775 5.547308 42 H 1.081159 6.943681 5.168484 8.197906 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471220 44 H 3.135538 8.483211 6.223128 8.494784 1.081424 45 H 9.016641 2.732671 11.352779 2.165017 9.442266 46 H 7.353191 4.039887 8.862664 2.146716 7.013959 47 H 10.746618 5.072576 13.204201 3.408813 10.791506 48 H 9.416150 5.900275 11.155521 3.409577 8.763906 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140966 8.076901 7.520176 8.393515 33 H 5.727316 4.951698 6.827941 6.189542 7.032392 34 H 7.076062 6.504457 8.294645 7.811313 8.625081 35 H 6.233209 4.686453 7.173816 5.873133 7.024616 36 H 7.689881 6.364721 8.749183 7.605105 8.717530 37 H 6.515946 5.551648 7.614032 6.803233 7.744580 38 H 6.946679 5.273861 7.800522 6.349312 7.545181 39 H 8.816281 7.031294 9.703131 8.107487 9.392801 40 H 11.152202 10.244749 12.389575 11.576153 12.589711 41 H 11.226821 9.501251 12.161817 10.581834 11.873460 42 H 9.178202 8.513777 10.292371 9.702660 10.536451 43 H 2.922021 4.322261 4.257989 5.323008 5.301392 44 H 9.616572 8.142229 10.323958 8.960353 10.027060 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159098 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349484 3.256751 0.000000 34 H 9.985982 2.608696 1.779507 0.000000 35 H 8.266605 3.059483 4.256094 4.744455 0.000000 36 H 9.996934 2.498634 4.714382 4.530202 1.776284 37 H 9.054090 2.475975 4.852736 4.878190 1.774342 38 H 8.711999 4.034416 2.594931 3.459950 3.484896 39 H 10.541853 4.311103 4.529482 4.582908 3.539241 40 H 13.947516 4.494091 6.149526 4.651347 6.448845 41 H 13.018719 5.798430 6.603175 6.119732 5.557041 42 H 11.806624 4.913069 3.585196 2.548467 6.841002 43 H 6.636061 5.145941 4.666833 5.390125 5.922844 44 H 11.002992 6.969290 4.764968 5.189424 7.118213 45 H 4.581693 6.841630 5.921483 7.089549 6.700835 46 H 4.598290 5.573137 4.474247 6.004353 3.824972 47 H 2.675034 8.954896 7.711454 9.130696 8.194651 48 H 2.675931 8.049136 6.686461 8.339358 6.087664 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156927 4.701297 2.419882 0.000000 40 H 4.946966 6.144649 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419386 7.185853 4.509527 5.359275 4.685732 43 H 6.815900 5.592974 6.665702 8.345522 9.351616 44 H 7.263753 8.337790 3.666704 4.672425 7.145984 45 H 8.002526 6.731863 7.467797 9.319663 11.188632 46 H 5.531370 4.935395 4.371984 6.015880 9.490354 47 H 9.736085 8.529788 8.827678 10.759601 13.291316 48 H 7.849321 7.213684 6.441249 8.084032 11.919376 41 42 43 44 45 41 H 0.000000 42 H 6.242440 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816742 4.166479 9.292104 0.000000 45 H 11.664038 9.214915 2.259818 10.086317 0.000000 46 H 8.483740 7.969100 4.792886 7.401079 4.297256 47 H 13.212228 11.100645 4.707231 11.247412 2.453508 48 H 10.526886 10.113239 6.344817 8.934348 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3894286030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2432 766. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2719 1528. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 -0.000002904 -0.000001933 2 9 0.000000384 -0.000001840 -0.000000397 3 9 -0.000000351 0.000001218 0.000000224 4 8 -0.000000083 0.000001299 0.000000426 5 7 -0.000000228 -0.000000404 0.000002491 6 7 0.000000016 -0.000000641 -0.000001109 7 7 0.000000271 0.000000391 0.000003056 8 7 0.000000186 -0.000000937 0.000004755 9 7 -0.000000459 0.000001857 -0.000000493 10 6 -0.000000081 -0.000000005 0.000000315 11 6 0.000000114 -0.000000283 -0.000001360 12 6 0.000000197 -0.000001128 0.000001018 13 6 -0.000000181 0.000000383 0.000000125 14 6 -0.000000151 0.000000871 -0.000002349 15 6 0.000000203 -0.000000403 -0.000001382 16 6 0.000000246 -0.000000658 -0.000000019 17 6 -0.000000314 0.000001711 0.000000496 18 6 0.000000269 -0.000000957 -0.000001371 19 6 -0.000000116 -0.000000335 -0.000000219 20 6 -0.000000467 0.000001930 0.000000517 21 6 0.000000069 -0.000001553 0.000003355 22 6 0.000000497 -0.000002134 -0.000001589 23 6 0.000000056 0.000000961 0.000000348 24 6 0.000000110 -0.000000454 -0.000001220 25 6 -0.000000291 -0.000000134 0.000004419 26 6 0.000000304 -0.000001091 -0.000001519 27 6 -0.000000213 0.000000910 -0.000000808 28 6 -0.000000026 -0.000000591 -0.000001239 29 6 -0.000000273 0.000001505 -0.000000512 30 6 -0.000000094 0.000000800 -0.000000886 31 6 -0.000000007 0.000001465 -0.000000775 32 1 0.000000267 -0.000001189 -0.000001627 33 1 0.000000161 -0.000001188 0.000001191 34 1 0.000000286 -0.000001987 0.000000861 35 1 -0.000000269 0.000001693 -0.000001976 36 1 -0.000000180 0.000001302 -0.000002289 37 1 -0.000000017 0.000000561 -0.000003379 38 1 -0.000000268 0.000001415 0.000001431 39 1 -0.000000459 0.000002451 0.000000697 40 1 0.000000276 -0.000001157 -0.000000235 41 1 -0.000000570 0.000002986 0.000000739 42 1 0.000000307 -0.000002356 0.000003089 43 1 0.000000666 -0.000003151 -0.000001863 44 1 -0.000000334 0.000001032 0.000005155 45 1 0.000000451 -0.000002191 -0.000001764 46 1 -0.000000247 0.000001489 -0.000000611 47 1 0.000000278 -0.000001128 -0.000001456 48 1 -0.000000473 0.000002571 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000073 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= 8.87D-11 DEPred=-1.08D-11 R=-8.20D+00 Trust test=-8.20D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.59961232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37068 0.62932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 -0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 -0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 -0.00000 0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 -0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 -0.00000 0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 -0.00000 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A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 -0.00000 0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 -0.00000 0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 -0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12084 D3 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D4 3.13371 -0.00000 0.00000 -0.00000 0.00000 3.13372 D5 -2.79910 -0.00000 -0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 0.00000 -0.00000 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D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.191655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571738 2 9 0 -3.568843 -1.114870 1.743981 3 9 0 -7.012118 -1.112371 -1.424078 4 8 0 -0.871095 0.270611 -1.266943 5 7 0 -2.118245 2.042417 0.710882 6 7 0 1.546818 -1.022799 0.238437 7 7 0 -1.809859 2.736459 -0.406737 8 7 0 -3.471557 3.764276 0.718454 9 7 0 8.643704 0.965869 -1.664660 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262967 12 6 0 -1.428082 0.804229 1.013340 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805900 -2.525825 -0.929195 15 6 0 0.475537 -1.388872 0.874221 16 6 0 -3.968699 -0.894939 0.470488 17 6 0 -3.518007 -0.261956 -1.770235 18 6 0 2.648907 -0.973436 1.062965 19 6 0 -5.305006 -1.120568 0.183588 20 6 0 -4.850696 -0.475122 -2.109715 21 6 0 -3.110343 2.667028 1.364992 22 6 0 2.401548 -1.319450 2.369135 23 6 0 -5.723649 -0.901297 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756996 -0.358231 26 6 0 5.123769 -0.594162 1.256826 27 6 0 4.009817 -0.135936 -0.835959 28 6 0 6.332511 -0.201108 0.706608 29 6 0 5.213782 0.258831 -1.397576 30 6 0 6.385037 0.229462 -0.627710 31 6 0 7.630009 0.635301 -1.199669 32 1 0 -1.532180 -2.011898 1.029109 33 1 0 -0.368556 1.026911 1.163419 34 1 0 -1.846967 0.412235 1.940027 35 1 0 -0.149325 -2.116085 -1.698031 36 1 0 -1.796410 -2.689595 -1.361306 37 1 0 -0.407165 -3.491254 -0.606831 38 1 0 -1.060916 1.227211 -1.329408 39 1 0 -2.812355 0.062966 -2.526413 40 1 0 -5.990989 -1.455110 0.952548 41 1 0 -5.211082 -0.316732 -3.119859 42 1 0 -3.525293 2.297372 2.292394 43 1 0 3.084629 -1.357242 3.205625 44 1 0 -2.664886 4.518218 -1.126245 45 1 0 5.105339 -0.931657 2.287822 46 1 0 3.098892 -0.115131 -1.423494 47 1 0 7.238912 -0.227619 1.301974 48 1 0 5.253822 0.591356 -2.429471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801191 7 N 5.938622 4.748932 6.550723 2.775182 1.351247 8 N 7.163054 4.986706 6.395913 4.786428 2.190048 9 N 9.353604 12.848915 15.794991 9.548453 11.073469 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828395 6.106277 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634914 11.136476 5.195812 6.602815 25 C 7.080383 5.384758 6.622719 4.018835 2.089812 26 C 4.705028 8.721809 12.439274 6.561679 7.726342 27 C 4.975406 8.065388 11.080720 4.916739 6.685139 28 C 6.079799 9.997396 13.544348 7.483941 8.743495 29 C 6.293331 9.428199 12.302582 6.086290 7.834883 30 C 6.767833 10.320459 13.487716 7.284350 8.796842 31 C 8.192769 11.710784 14.747766 8.509189 10.032878 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594455 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059582 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784082 3.906927 5.449329 3.102891 5.175854 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438296 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456306 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014276 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693145 12.674527 7.056881 7.969443 46 H 4.904955 7.449233 10.160070 3.991754 6.035652 47 H 6.779534 10.853118 14.536369 8.521724 9.646702 48 H 7.116723 9.907993 12.424443 6.242512 8.143388 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676813 12.660563 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422988 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314761 4.692219 12.926491 2.578010 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441288 19 C 6.852741 5.238435 5.244933 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047569 2.198887 1.323797 12.256849 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397401 5.390796 5.497434 14.498382 4.333290 24 C 2.453698 6.695436 8.589960 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708215 4.126834 26 C 3.743718 7.869921 9.652225 4.833087 6.837287 27 C 2.829702 6.504114 8.578975 4.834629 5.611657 28 C 4.878240 8.727372 10.575640 3.510892 7.936244 29 C 4.214942 7.513450 9.602127 3.512208 6.903751 30 C 5.072153 8.572641 10.557438 2.592130 7.970550 31 C 6.467045 9.703335 11.692495 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445771 2.160033 34 H 4.058634 3.303134 3.920167 11.106506 2.194103 35 H 2.796799 5.288856 7.173233 9.317559 2.830948 36 H 4.063810 5.509395 6.984552 11.065732 2.767571 37 H 3.259723 6.386861 7.986838 10.144121 3.502147 38 H 3.784304 1.920954 4.054827 9.713925 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074435 5.800373 15.062708 4.730981 41 H 7.579307 5.315197 5.866278 13.989917 4.713850 42 H 6.400671 3.228130 2.152204 12.865290 4.014451 43 H 3.358708 7.332363 8.683291 7.747247 5.836505 44 H 7.092509 2.103195 2.149898 11.865635 4.960894 45 H 4.107477 8.278628 9.903426 5.634070 7.128745 46 H 2.448431 5.767252 7.925184 5.654349 4.831217 47 H 5.844944 9.673971 11.445081 3.492674 8.914865 48 H 4.844080 7.654313 9.803524 3.495211 7.231052 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182663 6.530477 24 C 4.940821 5.567731 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703844 8.343153 6.608403 4.731174 27 C 5.220689 5.820185 7.063428 5.376931 4.121370 28 C 7.362930 7.831449 9.446998 7.683559 5.978547 29 C 6.583095 7.086912 8.333328 6.649079 5.506990 30 C 7.545432 8.004263 9.448408 7.706626 6.308485 31 C 8.919913 9.326037 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358794 6.879186 8.610629 6.916164 4.862343 46 H 4.567009 5.222727 6.218397 4.615537 3.712667 47 H 8.302761 8.732972 10.430684 8.659034 6.875662 48 H 7.045931 7.519714 8.582968 6.977670 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534109 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270601 9.173232 25 C 4.905291 4.346988 7.245188 5.578931 5.080778 26 C 9.131361 9.162628 2.511249 10.497061 10.527950 27 C 8.120320 7.586626 2.481812 9.422044 8.958024 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441334 8.755240 3.761825 10.726030 10.116301 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126733 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785625 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702269 4.801580 7.094394 4.392807 5.368611 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792387 4.898225 7.949043 6.362532 5.538811 45 H 9.254308 9.553975 2.745193 10.622560 10.893549 46 H 7.358404 6.627605 2.668642 8.615053 7.987268 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781295 8.837858 4.629392 11.011250 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808009 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631883 7.932287 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055286 27 C 7.962252 3.776222 9.767659 1.402980 7.730353 28 C 9.890762 4.412160 12.213931 2.425587 9.875005 29 C 9.095177 4.958602 11.002271 2.426154 8.670784 30 C 10.003740 5.219999 12.171354 2.803583 9.704531 31 C 11.227669 6.625271 13.442007 4.232498 10.778016 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645042 3.870572 34 H 2.647805 4.607901 5.110943 6.047226 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152440 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045815 8.512332 2.162479 9.984709 6.327349 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197938 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471213 44 H 3.135537 8.483207 6.223118 8.494814 1.081424 45 H 9.016628 2.732670 11.352778 2.165018 9.442247 46 H 7.353276 4.039889 8.862674 2.146716 7.014054 47 H 10.746629 5.072575 13.204201 3.408813 10.791514 48 H 9.416242 5.900277 11.155532 3.409577 8.764011 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727323 4.951754 6.827958 6.189599 7.032431 34 H 7.076069 6.504499 8.294660 7.811357 8.625113 35 H 6.233213 4.686429 7.173815 5.873109 7.024604 36 H 7.689884 6.364701 8.749182 7.605085 8.717518 37 H 6.515949 5.551611 7.614028 6.803195 7.744558 38 H 6.946677 5.273897 7.800527 6.349349 7.545203 39 H 8.816279 7.031303 9.703131 8.107497 9.392806 40 H 11.152204 10.244759 12.389579 11.576164 12.589719 41 H 11.226820 9.501256 12.161816 10.581839 11.873462 42 H 9.178216 8.513840 10.292397 9.702730 10.536503 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616579 8.142302 10.323979 8.960436 10.027116 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349526 3.256750 0.000000 34 H 9.986017 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054065 2.475975 4.852741 4.878190 1.774342 38 H 8.712024 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806683 4.913064 3.585198 2.548466 6.840999 43 H 6.636063 5.145942 4.666827 5.390123 5.922849 44 H 11.003059 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841633 5.921470 7.089540 6.700850 46 H 4.598290 5.573133 4.474324 6.004408 3.824932 47 H 2.675034 8.954896 7.711460 9.130703 8.194656 48 H 2.675931 8.049132 6.686531 8.339413 6.087630 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509528 5.359268 4.685719 43 H 6.815904 5.592982 6.665693 8.345518 9.351619 44 H 7.263750 8.337789 3.666704 4.672418 7.145977 45 H 8.002539 6.731884 7.467782 9.319658 11.188631 46 H 5.531339 4.935340 4.372041 6.015895 9.490367 47 H 9.736089 8.529792 8.827675 10.759599 13.291318 48 H 7.849292 7.213633 6.441302 8.084046 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816730 4.166479 9.292096 0.000000 45 H 11.664035 9.214905 2.259813 10.086297 0.000000 46 H 8.483748 7.969180 4.792889 7.401177 4.297256 47 H 13.212226 11.100659 4.707229 11.247419 2.453508 48 H 10.526893 10.113326 6.344820 8.934460 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889324281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1624 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 663. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000544 -0.000002597 -0.000001761 2 9 0.000000353 -0.000001880 -0.000000384 3 9 -0.000000225 0.000001223 0.000000268 4 8 -0.000000276 0.000001284 0.000000548 5 7 0.000000345 -0.000000822 0.000002231 6 7 0.000000113 -0.000000184 -0.000001200 7 7 -0.000000375 0.000000347 0.000003420 8 7 -0.000000051 -0.000000559 0.000004361 9 7 -0.000000340 0.000001909 -0.000000527 10 6 0.000000005 0.000000117 0.000000132 11 6 0.000000096 -0.000000290 -0.000001321 12 6 0.000000110 -0.000001017 0.000001185 13 6 -0.000000048 0.000000361 0.000000196 14 6 -0.000000102 0.000000894 -0.000002301 15 6 0.000000167 -0.000000919 -0.000001432 16 6 0.000000149 -0.000000610 -0.000000049 17 6 -0.000000345 0.000001665 0.000000446 18 6 0.000000281 -0.000001033 -0.000001310 19 6 0.000000039 -0.000000357 -0.000000057 20 6 -0.000000355 0.000001977 0.000000508 21 6 0.000000237 -0.000001627 0.000003441 22 6 0.000000498 -0.000002329 -0.000001791 23 6 -0.000000199 0.000000958 0.000000197 24 6 0.000000044 -0.000000424 -0.000001238 25 6 -0.000000042 0.000000126 0.000004354 26 6 0.000000161 -0.000001174 -0.000001471 27 6 -0.000000159 0.000000918 -0.000000706 28 6 0.000000153 -0.000000612 -0.000001152 29 6 -0.000000435 0.000001543 -0.000000683 30 6 -0.000000203 0.000000767 -0.000000822 31 6 -0.000000001 0.000001473 -0.000000792 32 1 0.000000237 -0.000001106 -0.000001659 33 1 0.000000166 -0.000001219 0.000001194 34 1 0.000000351 -0.000002047 0.000000871 35 1 -0.000000247 0.000001692 -0.000002029 36 1 -0.000000184 0.000001300 -0.000002299 37 1 -0.000000008 0.000000569 -0.000003360 38 1 -0.000000261 0.000001230 0.000001526 39 1 -0.000000472 0.000002442 0.000000680 40 1 0.000000211 -0.000001149 -0.000000261 41 1 -0.000000561 0.000002978 0.000000747 42 1 0.000000304 -0.000002469 0.000003182 43 1 0.000000609 -0.000003175 -0.000001870 44 1 -0.000000353 0.000001046 0.000005166 45 1 0.000000467 -0.000002202 -0.000001804 46 1 -0.000000237 0.000001519 -0.000000594 47 1 0.000000283 -0.000001143 -0.000001481 48 1 -0.000000443 0.000002606 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005166 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000046 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= -6.59D-11 DEPred=-2.19D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.75976463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54445 0.45555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -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 0.000083 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.701626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718972 2.571739 2 9 0 -3.568842 -1.114865 1.743984 3 9 0 -7.012120 -1.112370 -1.424072 4 8 0 -0.871095 0.270604 -1.266946 5 7 0 -2.118240 2.042417 0.710874 6 7 0 1.546816 -1.022801 0.238439 7 7 0 -1.809853 2.736455 -0.406747 8 7 0 -3.471547 3.764281 0.718443 9 7 0 8.643698 0.965886 -1.664655 10 6 0 -1.558201 -0.216472 -0.142144 11 6 0 -0.888705 -1.568579 0.262969 12 6 0 -1.428079 0.804229 1.013336 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805903 -2.525831 -0.929191 15 6 0 0.475536 -1.388875 0.874222 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518008 -0.261961 -1.770235 18 6 0 2.648905 -0.973439 1.062966 19 6 0 -5.305007 -1.120565 0.183593 20 6 0 -4.850698 -0.475126 -2.109713 21 6 0 -3.110335 2.667033 1.364984 22 6 0 2.401548 -1.319456 2.369135 23 6 0 -5.723650 -0.901296 -1.120642 24 6 0 3.943668 -0.566211 0.497774 25 6 0 -2.651647 3.756995 -0.358243 26 6 0 5.123770 -0.594180 1.256821 27 6 0 4.009810 -0.135915 -0.835951 28 6 0 6.332512 -0.201122 0.706604 29 6 0 5.213774 0.258857 -1.397567 30 6 0 6.385033 0.229471 -0.627707 31 6 0 7.630004 0.635314 -1.199665 32 1 0 -1.532182 -2.011898 1.029112 33 1 0 -0.368552 1.026909 1.163414 34 1 0 -1.846965 0.412239 1.940024 35 1 0 -0.149327 -2.116094 -1.698028 36 1 0 -1.796413 -2.689600 -1.361301 37 1 0 -0.407169 -3.491259 -0.606824 38 1 0 -1.060914 1.227204 -1.329413 39 1 0 -2.812356 0.062958 -2.526414 40 1 0 -5.990990 -1.455103 0.952554 41 1 0 -5.211084 -0.316738 -3.119857 42 1 0 -3.525285 2.297381 2.292388 43 1 0 3.084629 -1.357248 3.205624 44 1 0 -2.664876 4.518214 -1.126259 45 1 0 5.105344 -0.931694 2.287811 46 1 0 3.098883 -0.115096 -1.423481 47 1 0 7.238916 -0.227648 1.301965 48 1 0 5.253811 0.591400 -2.429457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617028 4.273531 6.296785 0.000000 5 N 5.082221 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128158 4.801186 7 N 5.938627 4.748932 6.550724 2.775181 1.351247 8 N 7.163060 4.986709 6.395917 4.786428 2.190048 9 N 9.353604 12.848911 15.794989 9.548449 11.073454 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678666 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095183 6.384349 2.817513 5.028015 15 C 1.750721 4.145909 7.837321 3.025209 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400742 5.651993 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965215 3.828397 6.106280 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872010 23 C 7.496052 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634912 11.136475 5.195810 6.602809 25 C 7.080388 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561681 7.726345 27 C 4.975406 8.065382 11.080717 4.916731 6.685117 28 C 6.079799 9.997395 13.544348 7.483941 8.743494 29 C 6.293330 9.428192 12.302579 6.086282 7.834861 30 C 6.767833 10.320455 13.487714 7.284347 8.796830 31 C 8.192769 11.710780 14.747765 8.509185 10.032864 32 H 2.768924 2.337455 6.070995 3.304351 4.108797 33 H 3.281922 3.894370 7.443695 2.594455 2.073030 34 H 3.417233 2.309835 6.349835 3.355151 2.059583 35 H 4.381173 4.954089 6.941213 2.530436 5.193519 36 H 4.784080 3.906929 5.449330 3.102890 5.175855 37 H 3.818350 4.601057 7.067700 3.847415 5.940174 38 H 5.212759 4.606600 6.395266 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871477 3.456309 6.131598 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188824 6.697115 44 H 8.014281 6.386473 7.119741 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056886 7.969456 46 H 4.904954 7.449224 10.160066 3.991740 6.035620 47 H 6.779533 10.853118 14.536369 8.521727 9.646706 48 H 7.116723 9.907985 12.424439 6.242500 8.143357 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952015 2.254707 0.000000 9 N 7.611990 10.676796 12.660543 0.000000 10 C 3.230502 2.975420 4.499766 10.382426 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576102 2.428145 3.608965 10.422978 1.547222 13 C 4.672470 3.426077 4.412438 11.827504 1.535093 14 C 3.026176 5.382612 7.027507 10.100889 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521875 4.314762 4.692222 12.926487 2.578010 17 C 5.501463 3.710444 4.733530 12.223988 2.548253 18 C 1.377274 5.983635 7.747556 6.865744 4.441288 19 C 6.852740 5.238436 5.244937 14.224475 3.868080 20 C 6.836808 4.739313 5.279498 13.578414 3.844316 21 C 6.047564 2.198887 1.323798 12.256831 3.604880 22 C 2.314830 6.472390 7.941184 7.775519 4.816919 23 C 7.397401 5.390797 5.497437 14.498380 4.333290 24 C 2.453697 6.695429 8.589951 5.395712 5.549989 25 C 6.389802 1.323809 1.353345 11.708195 4.126834 26 C 3.743717 7.869925 9.652228 4.833087 6.837288 27 C 2.829703 6.504091 8.578949 4.834629 5.611649 28 C 4.878240 8.727372 10.575638 3.510892 7.936244 29 C 4.214943 7.513425 9.602098 3.512208 6.903744 30 C 5.072153 8.572627 10.557422 2.592131 7.970546 31 C 6.467045 9.703320 11.692476 1.163215 9.288004 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953900 2.732270 4.161703 9.445759 2.160033 34 H 4.058630 3.303134 3.920167 11.106496 2.194103 35 H 2.796800 5.288855 7.173234 9.317565 2.830948 36 H 4.063812 5.509395 6.984554 11.065737 2.767571 37 H 3.259726 6.386860 7.986839 10.144130 3.502147 38 H 3.784301 1.920953 4.054827 9.713917 1.934193 39 H 5.275004 3.556063 4.966228 11.523849 2.708455 40 H 7.583888 6.074436 5.800376 15.062705 4.730981 41 H 7.579307 5.315198 5.866281 13.989916 4.713850 42 H 6.400666 3.228130 2.152204 12.865273 4.014452 43 H 3.358708 7.332366 8.683293 7.747247 5.836506 44 H 7.092503 2.103195 2.149898 11.865613 4.960894 45 H 4.107475 8.278642 9.903442 5.634071 7.128749 46 H 2.448432 5.767216 7.925147 5.654349 4.831205 47 H 5.844943 9.673976 11.445086 3.492674 8.914867 48 H 4.844081 7.654277 9.803485 3.495211 7.231042 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447962 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534499 3.629881 6.126947 5.435965 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073100 5.090640 2.798316 5.182664 6.530477 24 C 4.940820 5.567726 7.048563 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703846 8.343154 6.608399 4.731173 27 C 5.220690 5.820169 7.063423 5.376940 4.121370 28 C 7.362929 7.831449 9.446998 7.683558 5.978546 29 C 6.583096 7.086896 8.333322 6.649088 5.506991 30 C 7.545432 8.004254 9.448405 7.706629 6.308485 31 C 8.919913 9.326027 10.747598 9.012798 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618946 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937487 6.406012 5.621944 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879196 8.610632 6.916156 4.862342 46 H 4.567011 5.222703 6.218389 4.615552 3.712668 47 H 8.302760 8.732976 10.430685 8.659031 6.875661 48 H 7.045933 7.519692 8.582960 6.977683 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771543 4.309850 6.820051 4.534112 4.997554 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173231 25 C 4.905293 4.346989 7.245184 5.578934 5.080780 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120314 7.586621 2.481812 9.422039 8.958021 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441329 8.755236 3.761825 10.726026 10.116298 30 C 10.472349 9.980837 4.273642 11.795670 11.354930 31 C 11.817826 11.198609 5.702537 13.126730 12.563009 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621676 5.471771 5.749704 34 H 2.893093 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845912 4.093757 5.577868 4.996514 36 H 3.360819 3.004089 5.346319 4.142319 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576798 38 H 4.024718 2.906760 4.932450 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702272 4.801582 7.094391 4.392811 5.368613 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792389 4.898226 7.949040 6.362534 5.538813 45 H 9.254310 9.553978 2.745192 10.622562 10.893551 46 H 7.358396 6.627598 2.668642 8.615046 7.987263 47 H 11.258208 11.187091 4.656342 12.625295 12.564217 48 H 9.781287 8.837851 4.629392 11.011244 10.165668 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.808001 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631886 7.932279 0.000000 26 C 8.857070 3.028821 11.109148 1.403415 9.055289 27 C 7.962229 3.776222 9.767656 1.402980 7.730327 28 C 9.890760 4.412160 12.213931 2.425587 9.875004 29 C 9.095152 4.958601 11.002267 2.426154 8.670756 30 C 10.003726 5.219998 12.171352 2.803583 9.704515 31 C 11.227653 6.625271 13.442005 4.232498 10.777997 32 H 4.949321 4.213000 4.839761 5.688345 6.038053 33 H 3.201251 3.825265 6.132859 4.645036 3.870572 34 H 2.647805 4.607903 5.110943 6.047221 4.137262 35 H 6.405304 4.866560 5.734299 4.896559 6.523021 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008545 4.632705 5.936066 5.357783 7.591881 38 H 3.678724 5.670395 5.129835 5.621459 3.142203 39 H 4.691799 7.284385 3.373665 7.428690 4.286339 40 H 5.045818 8.512332 2.162479 9.984708 6.327351 41 H 5.781854 9.438572 2.145062 9.846775 5.547300 42 H 1.081159 6.943685 5.168474 8.197931 3.149533 43 H 7.613172 1.080622 9.823964 2.948922 8.471216 44 H 3.135537 8.483208 6.223120 8.494806 1.081424 45 H 9.016642 2.732670 11.352779 2.165018 9.442262 46 H 7.353242 4.039888 8.862670 2.146716 7.014015 47 H 10.746634 5.072575 13.204202 3.408813 10.791520 48 H 9.416208 5.900276 11.155527 3.409577 8.763970 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140965 8.076901 7.520174 8.393514 33 H 5.727326 4.951735 6.827957 6.189580 7.032420 34 H 7.076072 6.504485 8.294660 7.811343 8.625105 35 H 6.233210 4.686438 7.173814 5.873118 7.024608 36 H 7.689881 6.364709 8.749181 7.605093 8.717522 37 H 6.515944 5.551625 7.614027 6.803209 7.744565 38 H 6.946680 5.273883 7.800528 6.349335 7.545196 39 H 8.816280 7.031299 9.703131 8.107493 9.392805 40 H 11.152204 10.244755 12.389579 11.576159 12.589716 41 H 11.226821 9.501253 12.161817 10.581837 11.873461 42 H 9.178218 8.513818 10.292395 9.702706 10.536490 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616583 8.142274 10.323978 8.960405 10.027100 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349515 3.256750 0.000000 34 H 9.986008 2.608694 1.779508 0.000000 35 H 8.266596 3.059483 4.256099 4.744456 0.000000 36 H 9.996926 2.498634 4.714384 4.530199 1.776284 37 H 9.054073 2.475975 4.852740 4.878191 1.774342 38 H 8.712016 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311106 4.529482 4.582908 3.539240 40 H 13.947522 4.494091 6.149524 4.651344 6.448839 41 H 13.018721 5.798434 6.603175 6.119731 5.557038 42 H 11.806667 4.913066 3.585198 2.548467 6.841000 43 H 6.636062 5.145942 4.666829 5.390125 5.922848 44 H 11.003039 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921482 7.089550 6.700842 46 H 4.598290 5.573135 4.474295 6.004387 3.824949 47 H 2.675034 8.954895 7.711465 9.130707 8.194652 48 H 2.675932 8.049134 6.686506 8.339393 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946957 6.144644 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500048 4.299844 42 H 6.419379 7.185850 4.509529 5.359269 4.685722 43 H 6.815903 5.592980 6.665695 8.345519 9.351618 44 H 7.263750 8.337789 3.666703 4.672418 7.145979 45 H 8.002531 6.731872 7.467791 9.319661 11.188633 46 H 5.531353 4.935364 4.372017 6.015888 9.490361 47 H 9.736085 8.529786 8.827679 10.759601 13.291318 48 H 7.849304 7.213653 6.441281 8.084040 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483952 7.607976 0.000000 44 H 5.816733 4.166479 9.292098 0.000000 45 H 11.664036 9.214918 2.259816 10.086313 0.000000 46 H 8.483744 7.969149 4.792887 7.401137 4.297256 47 H 13.212227 11.100664 4.707230 11.247425 2.453508 48 H 10.526889 10.113294 6.344818 8.934417 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890657160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1314 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002597 -0.000001760 2 9 0.000000351 -0.000001884 -0.000000382 3 9 -0.000000245 0.000001219 0.000000254 4 8 -0.000000235 0.000001212 0.000000528 5 7 -0.000000021 -0.000000783 0.000002672 6 7 0.000000027 -0.000000230 -0.000001220 7 7 -0.000000080 0.000000307 0.000003153 8 7 0.000000072 -0.000000962 0.000004583 9 7 -0.000000343 0.000001895 -0.000000528 10 6 -0.000000042 0.000000057 0.000000165 11 6 0.000000095 -0.000000324 -0.000001322 12 6 0.000000171 -0.000001105 0.000001153 13 6 -0.000000092 0.000000374 0.000000207 14 6 -0.000000103 0.000000895 -0.000002303 15 6 0.000000232 -0.000000878 -0.000001447 16 6 0.000000120 -0.000000594 -0.000000112 17 6 -0.000000306 0.000001666 0.000000495 18 6 0.000000232 -0.000001017 -0.000001411 19 6 0.000000070 -0.000000352 -0.000000076 20 6 -0.000000373 0.000001978 0.000000499 21 6 0.000000183 -0.000001466 0.000003326 22 6 0.000000451 -0.000002356 -0.000001661 23 6 -0.000000160 0.000000943 0.000000288 24 6 0.000000128 -0.000000413 -0.000001206 25 6 -0.000000247 0.000000384 0.000004349 26 6 0.000000275 -0.000001134 -0.000001468 27 6 -0.000000141 0.000000937 -0.000000800 28 6 0.000000130 -0.000000549 -0.000001316 29 6 -0.000000227 0.000001534 -0.000000604 30 6 -0.000000120 0.000000780 -0.000000844 31 6 -0.000000268 0.000001396 -0.000000674 32 1 0.000000253 -0.000001098 -0.000001668 33 1 0.000000200 -0.000001201 0.000001195 34 1 0.000000355 -0.000002026 0.000000837 35 1 -0.000000251 0.000001688 -0.000002023 36 1 -0.000000172 0.000001303 -0.000002291 37 1 -0.000000014 0.000000586 -0.000003363 38 1 -0.000000290 0.000001307 0.000001528 39 1 -0.000000467 0.000002456 0.000000666 40 1 0.000000227 -0.000001149 -0.000000274 41 1 -0.000000570 0.000002986 0.000000726 42 1 0.000000396 -0.000002413 0.000002996 43 1 0.000000644 -0.000003170 -0.000001836 44 1 -0.000000325 0.000001045 0.000005134 45 1 0.000000448 -0.000002179 -0.000001791 46 1 -0.000000264 0.000001494 -0.000000606 47 1 0.000000239 -0.000001126 -0.000001482 48 1 -0.000000463 0.000002565 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005134 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.55D-11 DEPred=-7.70D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.51152793D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10876 -0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D4 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98498 -0.00000 0.00000 -0.00000 -0.00000 -0.98498 D11 1.10104 0.00000 0.00000 -0.00000 -0.00000 1.10104 D12 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D13 2.12110 -0.00000 0.00000 -0.00001 -0.00001 2.12110 D14 -2.07607 0.00000 0.00000 -0.00000 -0.00000 -2.07607 D15 -0.01680 -0.00000 0.00000 -0.00001 -0.00001 -0.01680 D16 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D18 -3.11348 0.00000 0.00000 0.00000 0.00000 -3.11348 D19 0.03504 -0.00000 0.00000 0.00000 0.00000 0.03504 D20 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00705 D21 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11972 D22 0.00375 -0.00000 0.00000 0.00000 0.00000 0.00375 D23 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D24 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 -0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00000 -0.00000 -0.91719 D31 1.25163 0.00000 0.00000 -0.00000 -0.00000 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00000 -0.00000 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00000 -0.00000 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17901 -0.00000 0.00000 -0.00000 -0.00000 1.17901 D37 -2.93536 0.00000 0.00000 -0.00000 -0.00000 -2.93537 D38 -0.88697 -0.00000 0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 -0.00000 0.00000 -0.00000 -0.00000 -3.09521 D49 0.05236 -0.00000 0.00000 -0.00000 -0.00000 0.05236 D50 1.12805 -0.00000 0.00000 -0.00000 -0.00000 1.12805 D51 -2.00756 -0.00000 0.00000 -0.00000 -0.00000 -2.00756 D52 -0.98448 0.00000 0.00000 -0.00000 -0.00000 -0.98448 D53 2.16309 0.00000 0.00000 -0.00000 -0.00000 2.16309 D54 1.12694 -0.00000 0.00000 -0.00000 -0.00000 1.12694 D55 -0.97573 -0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 -0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93478 -0.00000 0.00000 -0.00001 -0.00001 1.93476 D64 -1.23769 -0.00000 0.00000 -0.00002 -0.00002 -1.23771 D65 -2.16756 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0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D88 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05425 -0.00000 0.00000 -0.00003 -0.00003 -3.05428 D90 0.08792 -0.00000 0.00000 -0.00003 -0.00003 0.08789 D91 0.09131 -0.00000 0.00000 -0.00003 -0.00003 0.09127 D92 -3.04971 -0.00000 0.00000 -0.00003 -0.00003 -3.04974 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 0.00000 -0.00000 -0.00000 0.01134 D103 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13082 -0.00000 0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.954454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718948 2.571739 2 9 0 -3.568843 -1.114880 1.743976 3 9 0 -7.012113 -1.112378 -1.424089 4 8 0 -0.871094 0.270626 -1.266936 5 7 0 -2.118258 2.042417 0.710894 6 7 0 1.546822 -1.022797 0.238435 7 7 0 -1.809871 2.736466 -0.406721 8 7 0 -3.471581 3.764267 0.718469 9 7 0 8.643716 0.965835 -1.664671 10 6 0 -1.558203 -0.216462 -0.142140 11 6 0 -0.888700 -1.568569 0.262965 12 6 0 -1.428089 0.804231 1.013348 13 6 0 -3.036805 -0.461676 -0.473978 14 6 0 -0.805895 -2.525813 -0.929201 15 6 0 0.475540 -1.388863 0.874220 16 6 0 -3.968698 -0.894944 0.470483 17 6 0 -3.518005 -0.261948 -1.770236 18 6 0 2.648910 -0.973429 1.062964 19 6 0 -5.305004 -1.120577 0.183580 20 6 0 -4.850693 -0.475117 -2.109719 21 6 0 -3.110362 2.667019 1.365003 22 6 0 2.401549 -1.319433 2.369136 23 6 0 -5.723645 -0.901300 -1.120654 24 6 0 3.943675 -0.566211 0.497771 25 6 0 -2.651676 3.756997 -0.358214 26 6 0 5.123769 -0.594141 1.256832 27 6 0 4.009827 -0.135966 -0.835970 28 6 0 6.332514 -0.201096 0.706611 29 6 0 5.213794 0.258792 -1.397589 30 6 0 6.385046 0.229445 -0.627716 31 6 0 7.630020 0.635274 -1.199678 32 1 0 -1.532175 -2.011895 1.029105 33 1 0 -0.368565 1.026918 1.163430 34 1 0 -1.846975 0.412232 1.940032 35 1 0 -0.149321 -2.116068 -1.698036 36 1 0 -1.796404 -2.689584 -1.361311 37 1 0 -0.407157 -3.491242 -0.606840 38 1 0 -1.060919 1.227226 -1.329398 39 1 0 -2.812353 0.062982 -2.526411 40 1 0 -5.990987 -1.455125 0.952537 41 1 0 -5.211078 -0.316723 -3.119863 42 1 0 -3.525314 2.297356 2.292402 43 1 0 3.084628 -1.357223 3.205627 44 1 0 -2.664908 4.518223 -1.126223 45 1 0 5.105335 -0.931611 2.287836 46 1 0 3.098906 -0.115177 -1.423511 47 1 0 7.238912 -0.227590 1.301983 48 1 0 5.253839 0.591294 -2.429492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437274 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617019 4.273531 6.296786 0.000000 5 N 5.082206 3.624911 6.201669 2.933679 0.000000 6 N 2.562474 5.333400 8.719368 3.128163 4.801204 7 N 5.938613 4.748931 6.550722 2.775183 1.351247 8 N 7.163045 4.986703 6.395904 4.786428 2.190048 9 N 9.353605 12.848924 15.794994 9.548462 11.073501 10 C 3.865670 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678653 2.966417 6.387160 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419783 2.918583 14 C 3.914550 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304433 16 C 5.229346 1.352789 3.591526 3.737958 3.479945 17 C 6.259276 3.616596 3.612733 2.746467 3.664068 18 C 2.538467 6.256535 9.976979 4.400743 5.652005 19 C 6.534988 2.334336 2.344971 4.868162 4.520834 20 C 7.403644 4.111375 2.355404 4.135652 4.664765 21 C 5.965200 3.828392 6.106270 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143880 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001885 24 C 3.979873 7.634919 11.136478 5.195815 6.602832 25 C 7.080373 5.384755 6.622712 4.018834 2.089811 26 C 4.705028 8.721811 12.439274 6.561678 7.726347 27 C 4.975407 8.065398 11.080724 4.916752 6.685175 28 C 6.079800 9.997399 13.544349 7.483942 8.743507 29 C 6.293331 9.428209 12.302586 6.086303 7.834923 30 C 6.767833 10.320467 13.487719 7.284357 8.796870 31 C 8.192770 11.710793 14.747770 8.509197 10.032909 32 H 2.768925 2.337454 6.070998 3.304351 4.108795 33 H 3.281907 3.894370 7.443694 2.594454 2.073030 34 H 3.417220 2.309835 6.349834 3.355151 2.059582 35 H 4.381179 4.954084 6.941207 2.530438 5.193521 36 H 4.784085 3.906922 5.449325 3.102894 5.175853 37 H 3.818363 4.601053 7.067697 3.847417 5.940174 38 H 5.212748 4.606600 6.395265 0.977250 2.438297 39 H 6.468846 4.493978 4.498285 2.323333 3.857470 40 H 6.936273 2.570782 2.609316 5.841025 5.223908 41 H 8.359243 5.195278 2.598547 4.755394 5.459466 42 H 5.871463 3.456302 6.131587 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188817 6.697109 44 H 8.014267 6.386469 7.119731 4.612986 3.131044 45 H 4.436514 8.693144 12.674527 7.056875 7.969435 46 H 4.904955 7.449246 10.160075 3.991775 6.035702 47 H 6.779534 10.853119 14.536369 8.521723 9.646706 48 H 7.116724 9.908006 12.424449 6.242530 8.143439 6 7 8 9 10 6 N 0.000000 7 N 5.080912 0.000000 8 N 6.952034 2.254708 0.000000 9 N 7.611989 10.676847 12.660609 0.000000 10 C 3.230509 2.975420 4.499764 10.382441 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576117 2.428145 3.608965 10.423012 1.547222 13 C 4.672475 3.426076 4.412432 11.827515 1.535093 14 C 3.026170 5.382614 7.027504 10.100875 2.553142 15 C 1.298411 4.886947 6.492978 8.871847 2.558050 16 C 5.521879 4.314761 4.692214 12.926499 2.578009 17 C 5.501466 3.710442 4.733521 12.223996 2.548253 18 C 1.377274 5.983646 7.747570 6.865744 4.441291 19 C 6.852743 5.238434 5.244926 14.224484 3.868080 20 C 6.836810 4.739310 5.279486 13.578420 3.844316 21 C 6.047583 2.198887 1.323797 12.256889 3.604877 22 C 2.314830 6.472385 7.941182 7.775520 4.816916 23 C 7.397403 5.390794 5.497425 14.498387 4.333290 24 C 2.453697 6.695452 8.589981 5.395712 5.549997 25 C 6.389820 1.323809 1.353345 11.708258 4.126833 26 C 3.743719 7.869925 9.652233 4.833087 6.837288 27 C 2.829702 6.504154 8.579019 4.834629 5.611670 28 C 4.878240 8.727383 10.575657 3.510892 7.936247 29 C 4.214942 7.513492 9.602177 3.512208 6.903764 30 C 5.072153 8.572669 10.557474 2.592130 7.970559 31 C 6.467045 9.703367 11.692537 1.163215 9.288018 32 H 3.329219 4.968465 6.100971 10.939473 2.143845 33 H 2.953921 2.732269 4.161704 9.445798 2.160034 34 H 4.058645 3.303133 3.920166 11.106528 2.194103 35 H 2.796795 5.288857 7.173232 9.317550 2.830947 36 H 4.063807 5.509396 6.984547 11.065723 2.767571 37 H 3.259715 6.386861 7.986836 10.144104 3.502147 38 H 3.784312 1.920955 4.054828 9.713943 1.934194 39 H 5.275006 3.556062 4.966220 11.523856 2.708455 40 H 7.583891 6.074434 5.800366 15.062714 4.730981 41 H 7.579308 5.315196 5.866270 13.989920 4.713850 42 H 6.400684 3.228131 2.152204 12.865329 4.014450 43 H 3.358708 7.332358 8.683288 7.747249 5.836502 44 H 7.092521 2.103195 2.149897 11.865681 4.960893 45 H 4.107478 8.278617 9.903417 5.634070 7.128742 46 H 2.448429 5.767307 7.925242 5.654349 4.831235 47 H 5.844944 9.673974 11.445089 3.492675 8.914866 48 H 4.844079 7.654369 9.803590 3.495211 7.231069 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823895 4.489789 17 C 3.571332 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447972 5.911973 4.279520 2.220753 19 C 4.439678 4.407252 2.451788 4.843032 5.827834 20 C 4.745804 4.806714 2.442544 4.686083 6.173134 21 C 4.908204 2.534498 3.629875 6.126944 5.435967 22 C 3.914558 4.584129 6.196348 4.756267 2.439079 23 C 5.073099 5.090638 2.798316 5.182660 6.530477 24 C 4.940821 5.567745 7.048569 5.332420 3.584192 25 C 5.644076 3.478099 4.237797 6.573175 6.146401 26 C 6.171472 6.703848 8.343154 6.608404 4.731174 27 C 5.220688 5.820214 7.063437 5.376917 4.121370 28 C 7.362930 7.831458 9.447001 7.683558 5.978547 29 C 6.583094 7.086942 8.333338 6.649065 5.506990 30 C 7.545432 8.004283 9.448415 7.706618 6.308485 31 C 8.919913 9.326059 10.747608 9.012785 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107861 33 H 2.796056 1.093026 3.466485 4.146355 2.575296 34 H 2.766662 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185093 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699913 1.093000 3.442558 37 H 2.164513 4.703020 4.013847 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782921 3.749740 39 H 3.760720 3.872406 2.130288 3.644010 4.947967 40 H 5.149923 5.091996 3.427693 5.618940 6.467340 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874675 3.937481 6.406007 5.621947 43 H 4.948865 5.462837 7.198155 5.796428 3.499115 44 H 6.491054 4.461079 5.036181 7.287879 6.982682 45 H 6.358796 6.879179 8.610627 6.916173 4.862345 46 H 4.567007 5.222766 6.218410 4.615515 3.712667 47 H 8.302762 8.732976 10.430684 8.659037 6.875662 48 H 7.045930 7.519751 8.582981 6.977651 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823787 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771536 4.309842 6.820066 4.534103 4.997545 22 C 6.660714 7.300260 1.373678 8.012937 8.565514 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919246 7.804685 1.470268 9.270604 9.173233 25 C 4.905287 4.346982 7.245197 5.578927 5.080771 26 C 9.131362 9.162628 2.511249 10.497062 10.527950 27 C 8.120328 7.586632 2.481812 9.422050 8.958029 28 C 10.327252 10.157323 3.780532 11.685497 11.535637 29 C 9.441343 8.755248 3.761825 10.726038 10.116306 30 C 10.472358 9.980843 4.273642 11.795678 11.354935 31 C 11.817836 11.198616 5.702538 13.126739 12.563015 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139406 4.492944 3.621689 5.471771 5.749703 34 H 2.893093 4.124676 4.785633 4.170443 5.119589 35 H 4.558647 3.845908 4.093756 5.577863 4.996509 36 H 3.360813 3.004089 5.346318 4.142312 3.846123 37 H 4.537175 4.632409 4.297345 5.498520 5.576797 38 H 4.024717 2.906759 4.932454 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702264 4.801575 7.094405 4.392800 5.368604 43 H 7.579190 8.339881 2.219944 8.920465 9.591681 44 H 5.792384 4.898220 7.949053 6.362527 5.538804 45 H 9.254306 9.553973 2.745193 10.622560 10.893547 46 H 7.358415 6.627615 2.668642 8.615061 7.987275 47 H 11.258208 11.187089 4.656342 12.625295 12.564216 48 H 9.781306 8.837867 4.629392 11.011259 10.165680 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073523 8.852810 0.000000 24 C 7.808028 2.539194 9.807582 0.000000 25 C 2.089958 7.664441 5.631877 7.932306 0.000000 26 C 8.857075 3.028821 11.109148 1.403415 9.055292 27 C 7.962293 3.776223 9.767664 1.402980 7.730397 28 C 9.890777 4.412160 12.213933 2.425587 9.875020 29 C 9.095222 4.958603 11.002276 2.426154 8.670834 30 C 10.003773 5.219999 12.171358 2.803583 9.704565 31 C 11.227706 6.625272 13.442011 4.232498 10.778055 32 H 4.949317 4.213000 4.839763 5.688344 6.038051 33 H 3.201252 3.825261 6.132858 4.645059 3.870572 34 H 2.647804 4.607901 5.110943 6.047239 4.137261 35 H 6.405302 4.866564 5.734293 4.896554 6.523021 36 H 6.152436 5.780688 4.321932 6.396359 6.579978 37 H 7.008542 4.632711 5.936064 5.357771 7.591880 38 H 3.678724 5.670389 5.129835 5.621470 3.142204 39 H 4.691793 7.284382 3.373665 7.428693 4.286333 40 H 5.045809 8.512333 2.162479 9.984712 6.327344 41 H 5.781845 9.438571 2.145062 9.846777 5.547291 42 H 1.081159 6.943685 5.168463 8.197958 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471210 44 H 3.135537 8.483204 6.223112 8.494833 1.081424 45 H 9.016620 2.732669 11.352777 2.165018 9.442237 46 H 7.353328 4.039890 8.862682 2.146716 7.014113 47 H 10.746637 5.072575 13.204201 3.408813 10.791520 48 H 9.416299 5.900277 11.155539 3.409577 8.764076 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140962 8.076901 7.520171 8.393512 33 H 5.727328 4.951789 6.827969 6.189634 7.032455 34 H 7.076074 6.504525 8.294669 7.811384 8.625132 35 H 6.233216 4.686414 7.173815 5.873094 7.024597 36 H 7.689886 6.364689 8.749182 7.605072 8.717512 37 H 6.515950 5.551587 7.614025 6.803171 7.744543 38 H 6.946677 5.273920 7.800531 6.349374 7.545218 39 H 8.816278 7.031309 9.703131 8.107504 9.392810 40 H 11.152205 10.244765 12.389582 11.576171 12.589724 41 H 11.226820 9.501259 12.161817 10.581843 11.873465 42 H 9.178224 8.513878 10.292413 9.702773 10.536535 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616585 8.142347 10.323994 8.960488 10.027153 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349552 3.256750 0.000000 34 H 9.986038 2.608693 1.779508 0.000000 35 H 8.266583 3.059483 4.256104 4.744457 0.000000 36 H 9.996913 2.498633 4.714386 4.530197 1.776284 37 H 9.054049 2.475975 4.852743 4.878191 1.774342 38 H 8.712041 4.034417 2.594931 3.459952 3.484899 39 H 10.541864 4.311109 4.529481 4.582908 3.539238 40 H 13.947531 4.494091 6.149524 4.651344 6.448833 41 H 13.018725 5.798437 6.603173 6.119730 5.557034 42 H 11.806719 4.913061 3.585200 2.548466 6.840997 43 H 6.636064 5.145942 4.666824 5.390122 5.922852 44 H 11.003101 6.969287 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921462 7.089535 6.700860 46 H 4.598290 5.573131 4.474371 6.004442 3.824907 47 H 2.675034 8.954897 7.711464 9.130707 8.194659 48 H 2.675932 8.049130 6.686575 8.339447 6.087609 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818032 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946949 6.144639 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419371 7.185846 4.509529 5.359263 4.685711 43 H 6.815907 5.592987 6.665687 8.345515 9.351619 44 H 7.263749 8.337789 3.666704 4.672412 7.145973 45 H 8.002547 6.731897 7.467774 9.319655 11.188631 46 H 5.531320 4.935306 4.372076 6.015905 9.490375 47 H 9.736091 8.529794 8.827675 10.759598 13.291319 48 H 7.849274 7.213601 6.441335 8.084056 11.919399 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816723 4.166479 9.292091 0.000000 45 H 11.664033 9.214899 2.259811 10.086286 0.000000 46 H 8.483753 7.969230 4.792891 7.401238 4.297257 47 H 13.212225 11.100668 4.707228 11.247425 2.453507 48 H 10.526899 10.113381 6.344822 8.934531 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740148 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3885960645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2848 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000542 -0.000002387 -0.000001681 2 9 0.000000340 -0.000001908 -0.000000352 3 9 -0.000000151 0.000001224 0.000000294 4 8 -0.000000363 0.000001240 0.000000596 5 7 0.000000455 -0.000001002 0.000002285 6 7 0.000000148 0.000000087 -0.000001325 7 7 -0.000000621 0.000000320 0.000003478 8 7 -0.000000219 -0.000000533 0.000004323 9 7 -0.000000185 0.000001950 -0.000000592 10 6 0.000000025 0.000000175 0.000000057 11 6 0.000000076 -0.000000313 -0.000001324 12 6 0.000000103 -0.000000990 0.000001299 13 6 0.000000012 0.000000351 0.000000204 14 6 -0.000000065 0.000000913 -0.000002292 15 6 0.000000164 -0.000001240 -0.000001401 16 6 0.000000062 -0.000000572 -0.000000110 17 6 -0.000000336 0.000001638 0.000000452 18 6 0.000000231 -0.000001078 -0.000001310 19 6 0.000000153 -0.000000375 0.000000049 20 6 -0.000000292 0.000002005 0.000000505 21 6 0.000000334 -0.000001627 0.000003452 22 6 0.000000469 -0.000002480 -0.000001807 23 6 -0.000000348 0.000000952 0.000000128 24 6 0.000000070 -0.000000390 -0.000001224 25 6 0.000000137 0.000000335 0.000004252 26 6 0.000000211 -0.000001195 -0.000001408 27 6 -0.000000089 0.000000956 -0.000000776 28 6 0.000000273 -0.000000513 -0.000001383 29 6 -0.000000215 0.000001559 -0.000000647 30 6 -0.000000057 0.000000818 -0.000000889 31 6 -0.000000592 0.000001294 -0.000000525 32 1 0.000000226 -0.000001050 -0.000001669 33 1 0.000000181 -0.000001236 0.000001195 34 1 0.000000396 -0.000002072 0.000000851 35 1 -0.000000244 0.000001686 -0.000002048 36 1 -0.000000176 0.000001303 -0.000002298 37 1 -0.000000007 0.000000583 -0.000003344 38 1 -0.000000264 0.000001166 0.000001581 39 1 -0.000000485 0.000002442 0.000000668 40 1 0.000000172 -0.000001146 -0.000000286 41 1 -0.000000562 0.000002978 0.000000741 42 1 0.000000342 -0.000002504 0.000003138 43 1 0.000000589 -0.000003186 -0.000001868 44 1 -0.000000360 0.000001071 0.000005145 45 1 0.000000451 -0.000002205 -0.000001819 46 1 -0.000000267 0.000001522 -0.000000585 47 1 0.000000213 -0.000001157 -0.000001494 48 1 -0.000000473 0.000002590 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005145 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000067 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= -1.82D-11 DEPred=-4.95D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.16132969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24143 0.75857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 -0.00000 -0.00000 1.89106 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.171771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571738 2 9 0 -3.568843 -1.114868 1.743983 3 9 0 -7.012119 -1.112372 -1.424076 4 8 0 -0.871095 0.270609 -1.266944 5 7 0 -2.118243 2.042417 0.710879 6 7 0 1.546817 -1.022800 0.238438 7 7 0 -1.809857 2.736457 -0.406741 8 7 0 -3.471553 3.764278 0.718449 9 7 0 8.643702 0.965876 -1.664658 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568577 0.262968 12 6 0 -1.428081 0.804229 1.013339 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805901 -2.525827 -0.929194 15 6 0 0.475537 -1.388873 0.874221 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518008 -0.261958 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120568 0.183590 20 6 0 -4.850697 -0.475124 -2.109714 21 6 0 -3.110340 2.667030 1.364988 22 6 0 2.401548 -1.319452 2.369135 23 6 0 -5.723649 -0.901297 -1.120645 24 6 0 3.943670 -0.566211 0.497774 25 6 0 -2.651652 3.756996 -0.358236 26 6 0 5.123769 -0.594170 1.256824 27 6 0 4.009814 -0.135927 -0.835955 28 6 0 6.332512 -0.201115 0.706606 29 6 0 5.213779 0.258842 -1.397572 30 6 0 6.385035 0.229465 -0.627708 31 6 0 7.630007 0.635306 -1.199668 32 1 0 -1.532181 -2.011898 1.029110 33 1 0 -0.368555 1.026911 1.163417 34 1 0 -1.846966 0.412237 1.940026 35 1 0 -0.149326 -2.116088 -1.698030 36 1 0 -1.796411 -2.689597 -1.361304 37 1 0 -0.407166 -3.491255 -0.606828 38 1 0 -1.060915 1.227209 -1.329410 39 1 0 -2.812356 0.062963 -2.526413 40 1 0 -5.990989 -1.455108 0.952551 41 1 0 -5.211083 -0.316735 -3.119858 42 1 0 -3.525290 2.297376 2.292391 43 1 0 3.084629 -1.357244 3.205625 44 1 0 -2.664883 4.518217 -1.126251 45 1 0 5.105342 -0.931674 2.287817 46 1 0 3.098888 -0.115115 -1.423489 47 1 0 7.238914 -0.227633 1.301970 48 1 0 5.253818 0.591375 -2.429465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082218 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128159 4.801189 7 N 5.938624 4.748932 6.550724 2.775181 1.351247 8 N 7.163056 4.986708 6.395915 4.786428 2.190048 9 N 9.353604 12.848913 15.794990 9.548452 11.073463 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678663 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256532 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965211 3.828397 6.106279 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136476 5.195811 6.602813 25 C 7.080385 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561680 7.726344 27 C 4.975406 8.065385 11.080719 4.916736 6.685130 28 C 6.079799 9.997395 13.544348 7.483941 8.743496 29 C 6.293331 9.428196 12.302581 6.086287 7.834874 30 C 6.767833 10.320457 13.487715 7.284349 8.796838 31 C 8.192769 11.710783 14.747766 8.509188 10.032873 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594455 2.073030 34 H 3.417229 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530436 5.193519 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818353 4.601057 7.067699 3.847415 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456308 6.131597 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697114 44 H 8.014278 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693146 12.674527 7.056884 7.969450 46 H 4.904955 7.449229 10.160068 3.991749 6.035639 47 H 6.779533 10.853118 14.536369 8.521726 9.646705 48 H 7.116723 9.907990 12.424442 6.242508 8.143375 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952019 2.254707 0.000000 9 N 7.611989 10.676807 12.660556 0.000000 10 C 3.230503 2.975420 4.499766 10.382429 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422985 1.547222 13 C 4.672471 3.426077 4.412437 11.827506 1.535093 14 C 3.026175 5.382613 7.027506 10.100886 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926490 2.578010 17 C 5.501463 3.710444 4.733528 12.223989 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238436 5.244935 14.224477 3.868080 20 C 6.836809 4.739312 5.279496 13.578416 3.844316 21 C 6.047567 2.198887 1.323798 12.256843 3.604879 22 C 2.314830 6.472389 7.941183 7.775519 4.816919 23 C 7.397401 5.390797 5.497435 14.498382 4.333290 24 C 2.453697 6.695433 8.589957 5.395712 5.549991 25 C 6.389805 1.323809 1.353345 11.708208 4.126834 26 C 3.743718 7.869924 9.652227 4.833087 6.837288 27 C 2.829703 6.504105 8.578964 4.834629 5.611654 28 C 4.878240 8.727373 10.575641 3.510892 7.936244 29 C 4.214943 7.513440 9.602116 3.512208 6.903748 30 C 5.072153 8.572636 10.557432 2.592130 7.970549 31 C 6.467045 9.703330 11.692489 1.163215 9.288007 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953904 2.732270 4.161703 9.445767 2.160033 34 H 4.058633 3.303134 3.920167 11.106502 2.194103 35 H 2.796799 5.288855 7.173233 9.317562 2.830948 36 H 4.063811 5.509395 6.984553 11.065734 2.767571 37 H 3.259724 6.386860 7.986839 10.144124 3.502147 38 H 3.784303 1.920953 4.054827 9.713923 1.934193 39 H 5.275004 3.556063 4.966227 11.523851 2.708455 40 H 7.583889 6.074435 5.800375 15.062707 4.730981 41 H 7.579307 5.315198 5.866280 13.989917 4.713850 42 H 6.400669 3.228130 2.152204 12.865283 4.014451 43 H 3.358708 7.332364 8.683292 7.747247 5.836505 44 H 7.092507 2.103195 2.149898 11.865627 4.960894 45 H 4.107476 8.278635 9.903434 5.634070 7.128747 46 H 2.448431 5.767237 7.925169 5.654349 4.831212 47 H 5.844943 9.673974 11.445085 3.492674 8.914866 48 H 4.844081 7.654298 9.803508 3.495211 7.231048 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703846 8.343153 6.608401 4.731173 27 C 5.220689 5.820179 7.063426 5.376935 4.121370 28 C 7.362929 7.831449 9.446998 7.683558 5.978547 29 C 6.583096 7.086906 8.333326 6.649083 5.506991 30 C 7.545432 8.004260 9.448407 7.706627 6.308485 31 C 8.919913 9.326033 10.747600 9.012795 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358793 6.879191 8.610631 6.916161 4.862343 46 H 4.567010 5.222717 6.218394 4.615543 3.712668 47 H 8.302761 8.732975 10.430685 8.659032 6.875661 48 H 7.045932 7.519705 8.582965 6.977675 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820054 4.534111 4.997553 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173231 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120318 7.586624 2.481812 9.422042 8.958023 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441332 8.755239 3.761825 10.726029 10.116300 30 C 10.472351 9.980838 4.273642 11.795672 11.354932 31 C 11.817828 11.198611 5.702537 13.126732 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142318 3.846125 37 H 4.537178 4.632409 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801581 7.094393 4.392809 5.368612 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538812 45 H 9.254309 9.553977 2.745193 10.622561 10.893550 46 H 7.358401 6.627603 2.668642 8.615050 7.987266 47 H 11.258208 11.187091 4.656342 12.625294 12.564217 48 H 9.781292 8.837855 4.629392 11.011248 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808006 2.539193 9.807579 0.000000 25 C 2.089958 7.664444 5.631885 7.932285 0.000000 26 C 8.857070 3.028821 11.109148 1.403415 9.055289 27 C 7.962243 3.776222 9.767658 1.402980 7.730343 28 C 9.890762 4.412160 12.213931 2.425587 9.875006 29 C 9.095167 4.958602 11.002270 2.426154 8.670773 30 C 10.003735 5.219999 12.171354 2.803583 9.704525 31 C 11.227663 6.625271 13.442006 4.232498 10.778009 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645040 3.870572 34 H 2.647805 4.607902 5.110944 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896559 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621461 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943684 5.168472 8.197935 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223119 8.494811 1.081424 45 H 9.016635 2.732670 11.352778 2.165018 9.442255 46 H 7.353261 4.039889 8.862673 2.146716 7.014038 47 H 10.746632 5.072575 13.204201 3.408813 10.791518 48 H 9.416228 5.900276 11.155530 3.409577 8.763994 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727325 4.951746 6.827958 6.189591 7.032427 34 H 7.076071 6.504493 8.294660 7.811351 8.625110 35 H 6.233212 4.686433 7.173815 5.873113 7.024606 36 H 7.689883 6.364705 8.749182 7.605088 8.717520 37 H 6.515946 5.551616 7.614026 6.803200 7.744560 38 H 6.946679 5.273892 7.800528 6.349344 7.545201 39 H 8.816280 7.031302 9.703131 8.107496 9.392806 40 H 11.152204 10.244758 12.389579 11.576162 12.589718 41 H 11.226820 9.501255 12.161817 10.581838 11.873462 42 H 9.178217 8.513831 10.292397 9.702720 10.536498 43 H 2.922020 4.322262 4.257989 5.323010 5.301394 44 H 9.616582 8.142291 10.323980 8.960424 10.027111 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349522 3.256750 0.000000 34 H 9.986014 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256100 4.744456 0.000000 36 H 9.996923 2.498634 4.714384 4.530199 1.776284 37 H 9.054067 2.475975 4.852740 4.878191 1.774342 38 H 8.712022 4.034416 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806677 4.913065 3.585198 2.548466 6.840999 43 H 6.636062 5.145942 4.666828 5.390124 5.922849 44 H 11.003052 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921476 7.089545 6.700847 46 H 4.598290 5.573134 4.474312 6.004399 3.824939 47 H 2.675034 8.954896 7.711463 9.130705 8.194654 48 H 2.675932 8.049133 6.686521 8.339405 6.087636 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818030 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685721 43 H 6.815904 5.592981 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002535 6.731878 7.467786 9.319659 11.188632 46 H 5.531345 4.935350 4.372031 6.015893 9.490365 47 H 9.736087 8.529789 8.827678 10.759600 13.291318 48 H 7.849297 7.213641 6.441293 8.084044 11.919388 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664036 9.214911 2.259814 10.086305 0.000000 46 H 8.483746 7.969167 4.792888 7.401160 4.297256 47 H 13.212227 11.100662 4.707230 11.247424 2.453508 48 H 10.526892 10.113313 6.344819 8.934443 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889702400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3363 2825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000511 -0.000002599 -0.000001796 2 9 0.000000355 -0.000001880 -0.000000383 3 9 -0.000000238 0.000001220 0.000000259 4 8 -0.000000220 0.000001214 0.000000514 5 7 -0.000000044 -0.000000812 0.000002709 6 7 0.000000041 -0.000000243 -0.000001229 7 7 -0.000000028 0.000000323 0.000003076 8 7 0.000000091 -0.000000982 0.000004582 9 7 -0.000000340 0.000001893 -0.000000533 10 6 -0.000000030 0.000000057 0.000000164 11 6 0.000000096 -0.000000316 -0.000001318 12 6 0.000000191 -0.000001115 0.000001150 13 6 -0.000000090 0.000000374 0.000000194 14 6 -0.000000100 0.000000894 -0.000002314 15 6 0.000000227 -0.000000871 -0.000001404 16 6 0.000000102 -0.000000607 -0.000000089 17 6 -0.000000305 0.000001670 0.000000488 18 6 0.000000203 -0.000001011 -0.000001422 19 6 0.000000085 -0.000000353 -0.000000058 20 6 -0.000000386 0.000001973 0.000000499 21 6 0.000000155 -0.000001399 0.000003297 22 6 0.000000469 -0.000002353 -0.000001641 23 6 -0.000000174 0.000000945 0.000000260 24 6 0.000000127 -0.000000412 -0.000001201 25 6 -0.000000280 0.000000366 0.000004413 26 6 0.000000293 -0.000001138 -0.000001444 27 6 -0.000000152 0.000000941 -0.000000831 28 6 0.000000130 -0.000000538 -0.000001329 29 6 -0.000000207 0.000001528 -0.000000590 30 6 -0.000000097 0.000000795 -0.000000870 31 6 -0.000000291 0.000001387 -0.000000655 32 1 0.000000253 -0.000001101 -0.000001660 33 1 0.000000200 -0.000001200 0.000001194 34 1 0.000000347 -0.000002023 0.000000839 35 1 -0.000000257 0.000001687 -0.000002016 36 1 -0.000000173 0.000001303 -0.000002293 37 1 -0.000000016 0.000000584 -0.000003361 38 1 -0.000000286 0.000001318 0.000001521 39 1 -0.000000465 0.000002457 0.000000669 40 1 0.000000220 -0.000001151 -0.000000277 41 1 -0.000000570 0.000002986 0.000000728 42 1 0.000000387 -0.000002422 0.000003012 43 1 0.000000647 -0.000003170 -0.000001839 44 1 -0.000000318 0.000001030 0.000005137 45 1 0.000000441 -0.000002182 -0.000001788 46 1 -0.000000268 0.000001492 -0.000000601 47 1 0.000000236 -0.000001129 -0.000001475 48 1 -0.000000473 0.000002564 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005137 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000021 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= 4.55D-13 DEPred=-2.17D-11 R=-2.09D-02 Trust test=-2.09D-02 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.25361401D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73308 0.26692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 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-3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.988916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571738 2 9 0 -3.568843 -1.114871 1.743981 3 9 0 -7.012118 -1.112372 -1.424079 4 8 0 -0.871095 0.270612 -1.266942 5 7 0 -2.118246 2.042417 0.710882 6 7 0 1.546818 -1.022799 0.238437 7 7 0 -1.809859 2.736459 -0.406737 8 7 0 -3.471558 3.764276 0.718454 9 7 0 8.643705 0.965867 -1.664661 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568575 0.262967 12 6 0 -1.428082 0.804229 1.013341 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805900 -2.525824 -0.929195 15 6 0 0.475537 -1.388871 0.874221 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518007 -0.261956 -1.770235 18 6 0 2.648907 -0.973435 1.062965 19 6 0 -5.305006 -1.120569 0.183588 20 6 0 -4.850696 -0.475122 -2.109715 21 6 0 -3.110344 2.667028 1.364992 22 6 0 2.401548 -1.319449 2.369135 23 6 0 -5.723648 -0.901297 -1.120647 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651656 3.756996 -0.358231 26 6 0 5.123769 -0.594162 1.256826 27 6 0 4.009817 -0.135937 -0.835959 28 6 0 6.332512 -0.201109 0.706608 29 6 0 5.213782 0.258830 -1.397576 30 6 0 6.385037 0.229461 -0.627710 31 6 0 7.630010 0.635300 -1.199670 32 1 0 -1.532180 -2.011897 1.029109 33 1 0 -0.368556 1.026912 1.163420 34 1 0 -1.846968 0.412236 1.940027 35 1 0 -0.149325 -2.116084 -1.698032 36 1 0 -1.796410 -2.689594 -1.361305 37 1 0 -0.407165 -3.491253 -0.606831 38 1 0 -1.060916 1.227212 -1.329407 39 1 0 -2.812355 0.062967 -2.526413 40 1 0 -5.990989 -1.455111 0.952548 41 1 0 -5.211082 -0.316732 -3.119859 42 1 0 -3.525295 2.297372 2.292394 43 1 0 3.084629 -1.357241 3.205625 44 1 0 -2.664887 4.518218 -1.126244 45 1 0 5.105340 -0.931656 2.287822 46 1 0 3.098893 -0.115132 -1.423494 47 1 0 7.238913 -0.227619 1.301974 48 1 0 5.253822 0.591354 -2.429472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801192 7 N 5.938621 4.748932 6.550724 2.775182 1.351247 8 N 7.163053 4.986707 6.395913 4.786428 2.190048 9 N 9.353604 12.848916 15.794991 9.548454 11.073470 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828396 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136476 5.195812 6.602816 25 C 7.080382 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561679 7.726343 27 C 4.975406 8.065388 11.080720 4.916740 6.685140 28 C 6.079799 9.997396 13.544348 7.483941 8.743496 29 C 6.293331 9.428199 12.302582 6.086290 7.834884 30 C 6.767833 10.320459 13.487716 7.284351 8.796843 31 C 8.192769 11.710785 14.747766 8.509189 10.032879 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281916 3.894370 7.443695 2.594454 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906927 5.449328 3.102891 5.175855 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456306 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014276 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693145 12.674527 7.056881 7.969444 46 H 4.904955 7.449233 10.160070 3.991755 6.035653 47 H 6.779534 10.853118 14.536369 8.521724 9.646702 48 H 7.116723 9.907994 12.424443 6.242513 8.143390 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676814 12.660566 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422990 1.547222 13 C 4.672472 3.426077 4.412436 11.827507 1.535093 14 C 3.026174 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578010 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983639 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244933 14.224478 3.868080 20 C 6.836809 4.739312 5.279494 13.578416 3.844316 21 C 6.047570 2.198887 1.323798 12.256851 3.604879 22 C 2.314830 6.472387 7.941182 7.775519 4.816918 23 C 7.397401 5.390797 5.497434 14.498382 4.333290 24 C 2.453698 6.695436 8.589961 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708217 4.126834 26 C 3.743718 7.869922 9.652226 4.833087 6.837287 27 C 2.829702 6.504116 8.578976 4.834629 5.611657 28 C 4.878240 8.727373 10.575642 3.510892 7.936244 29 C 4.214942 7.513451 9.602129 3.512208 6.903752 30 C 5.072153 8.572642 10.557440 2.592130 7.970551 31 C 6.467045 9.703336 11.692497 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953907 2.732269 4.161703 9.445772 2.160033 34 H 4.058635 3.303134 3.920167 11.106507 2.194103 35 H 2.796799 5.288856 7.173233 9.317559 2.830947 36 H 4.063810 5.509396 6.984552 11.065731 2.767571 37 H 3.259722 6.386860 7.986838 10.144119 3.502147 38 H 3.784304 1.920953 4.054827 9.713926 1.934193 39 H 5.275004 3.556063 4.966225 11.523851 2.708455 40 H 7.583889 6.074435 5.800374 15.062708 4.730981 41 H 7.579307 5.315198 5.866278 13.989917 4.713850 42 H 6.400672 3.228130 2.152204 12.865292 4.014451 43 H 3.358708 7.332363 8.683291 7.747247 5.836504 44 H 7.092509 2.103195 2.149898 11.865636 4.960894 45 H 4.107477 8.278628 9.903427 5.634070 7.128745 46 H 2.448431 5.767253 7.925186 5.654349 4.831217 47 H 5.844944 9.673971 11.445082 3.492674 8.914865 48 H 4.844080 7.654314 9.803527 3.495211 7.231053 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171472 6.703845 8.343153 6.608402 4.731174 27 C 5.220689 5.820186 7.063429 5.376930 4.121370 28 C 7.362930 7.831450 9.446998 7.683559 5.978547 29 C 6.583095 7.086914 8.333328 6.649079 5.506990 30 C 7.545432 8.004264 9.448409 7.706625 6.308485 31 C 8.919913 9.326038 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358794 6.879186 8.610629 6.916164 4.862343 46 H 4.567009 5.222728 6.218398 4.615536 3.712667 47 H 8.302761 8.732973 10.430684 8.659034 6.875662 48 H 7.045931 7.519716 8.582969 6.977669 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309847 6.820056 4.534110 4.997551 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905291 4.346987 7.245188 5.578932 5.080777 26 C 9.131361 9.162628 2.511249 10.497061 10.527950 27 C 8.120320 7.586626 2.481812 9.422044 8.958024 28 C 10.327250 10.157321 3.780532 11.685495 11.535636 29 C 9.441335 8.755241 3.761825 10.726031 10.116301 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126733 12.563010 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785626 4.170444 5.119590 35 H 4.558650 3.845910 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142316 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801580 7.094395 4.392807 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949044 6.362532 5.538811 45 H 9.254308 9.553975 2.745193 10.622561 10.893549 46 H 7.358404 6.627605 2.668642 8.615053 7.987268 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781295 8.837858 4.629392 11.011250 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808010 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631884 7.932288 0.000000 26 C 8.857069 3.028821 11.109148 1.403415 9.055287 27 C 7.962254 3.776222 9.767659 1.402980 7.730354 28 C 9.890763 4.412160 12.213931 2.425587 9.875006 29 C 9.095179 4.958602 11.002271 2.426154 8.670786 30 C 10.003742 5.219999 12.171354 2.803583 9.704532 31 C 11.227671 6.625271 13.442007 4.232498 10.778017 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645043 3.870572 34 H 2.647805 4.607901 5.110944 6.047226 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152440 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632707 5.936066 5.357778 7.591881 38 H 3.678724 5.670392 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286337 40 H 5.045816 8.512332 2.162479 9.984710 6.327349 41 H 5.781852 9.438571 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197939 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471213 44 H 3.135537 8.483206 6.223118 8.494815 1.081424 45 H 9.016629 2.732670 11.352778 2.165018 9.442248 46 H 7.353277 4.039889 8.862675 2.146716 7.014055 47 H 10.746630 5.072575 13.204201 3.408813 10.791515 48 H 9.416244 5.900277 11.155532 3.409577 8.764013 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140963 8.076901 7.520173 8.393513 33 H 5.727324 4.951756 6.827959 6.189601 7.032432 34 H 7.076070 6.504500 8.294661 7.811359 8.625114 35 H 6.233213 4.686428 7.173815 5.873109 7.024604 36 H 7.689884 6.364701 8.749182 7.605084 8.717518 37 H 6.515948 5.551610 7.614027 6.803193 7.744557 38 H 6.946678 5.273898 7.800527 6.349350 7.545204 39 H 8.816279 7.031303 9.703131 8.107497 9.392806 40 H 11.152204 10.244759 12.389579 11.576164 12.589719 41 H 11.226820 9.501256 12.161816 10.581839 11.873462 42 H 9.178217 8.513841 10.292399 9.702732 10.536505 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616580 8.142303 10.323980 8.960437 10.027118 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349527 3.256750 0.000000 34 H 9.986018 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054063 2.475975 4.852740 4.878191 1.774342 38 H 8.712025 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798435 6.603174 6.119731 5.557036 42 H 11.806685 4.913064 3.585199 2.548466 6.840998 43 H 6.636063 5.145942 4.666827 5.390123 5.922849 44 H 11.003060 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921470 7.089541 6.700851 46 H 4.598289 5.573133 4.474326 6.004409 3.824931 47 H 2.675034 8.954896 7.711461 9.130704 8.194656 48 H 2.675931 8.049132 6.686533 8.339414 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701299 2.419882 0.000000 40 H 4.946955 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359267 4.685719 43 H 6.815904 5.592982 6.665692 8.345517 9.351619 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002539 6.731884 7.467782 9.319658 11.188631 46 H 5.531339 4.935339 4.372042 6.015895 9.490367 47 H 9.736089 8.529791 8.827675 10.759599 13.291318 48 H 7.849292 7.213631 6.441303 8.084047 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816730 4.166479 9.292095 0.000000 45 H 11.664035 9.214906 2.259813 10.086297 0.000000 46 H 8.483747 7.969182 4.792889 7.401178 4.297256 47 H 13.212226 11.100661 4.707229 11.247420 2.453507 48 H 10.526893 10.113328 6.344820 8.934462 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889169336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002601 -0.000001787 2 9 0.000000356 -0.000001880 -0.000000373 3 9 -0.000000228 0.000001222 0.000000266 4 8 -0.000000241 0.000001230 0.000000520 5 7 0.000000044 -0.000000791 0.000002574 6 7 0.000000099 -0.000000216 -0.000001228 7 7 -0.000000126 0.000000334 0.000003149 8 7 0.000000036 -0.000000865 0.000004555 9 7 -0.000000362 0.000001893 -0.000000522 10 6 -0.000000016 0.000000076 0.000000158 11 6 0.000000087 -0.000000311 -0.000001335 12 6 0.000000172 -0.000001087 0.000001162 13 6 -0.000000072 0.000000375 0.000000178 14 6 -0.000000100 0.000000891 -0.000002314 15 6 0.000000205 -0.000000890 -0.000001385 16 6 0.000000102 -0.000000610 -0.000000080 17 6 -0.000000314 0.000001668 0.000000480 18 6 0.000000212 -0.000001017 -0.000001400 19 6 0.000000076 -0.000000352 -0.000000055 20 6 -0.000000380 0.000001971 0.000000508 21 6 0.000000176 -0.000001469 0.000003349 22 6 0.000000485 -0.000002345 -0.000001689 23 6 -0.000000184 0.000000952 0.000000233 24 6 0.000000118 -0.000000416 -0.000001201 25 6 -0.000000179 0.000000271 0.000004383 26 6 0.000000219 -0.000001158 -0.000001458 27 6 -0.000000175 0.000000926 -0.000000769 28 6 0.000000122 -0.000000592 -0.000001198 29 6 -0.000000343 0.000001538 -0.000000655 30 6 -0.000000165 0.000000778 -0.000000841 31 6 -0.000000071 0.000001454 -0.000000756 32 1 0.000000248 -0.000001103 -0.000001657 33 1 0.000000190 -0.000001205 0.000001194 34 1 0.000000347 -0.000002031 0.000000847 35 1 -0.000000254 0.000001690 -0.000002017 36 1 -0.000000175 0.000001303 -0.000002294 37 1 -0.000000014 0.000000579 -0.000003359 38 1 -0.000000280 0.000001296 0.000001525 39 1 -0.000000467 0.000002450 0.000000673 40 1 0.000000215 -0.000001149 -0.000000274 41 1 -0.000000567 0.000002983 0.000000732 42 1 0.000000366 -0.000002430 0.000003052 43 1 0.000000630 -0.000003173 -0.000001854 44 1 -0.000000330 0.000001040 0.000005141 45 1 0.000000454 -0.000002192 -0.000001806 46 1 -0.000000253 0.000001507 -0.000000597 47 1 0.000000271 -0.000001136 -0.000001478 48 1 -0.000000456 0.000002591 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000015 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.55D-13 DEPred=-1.99D-12 R= 2.29D-01 Trust test= 2.29D-01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.52836768D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 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0.00000 0.00001 0.00001 0.94316 D67 -0.10332 0.00000 0.00000 0.00001 0.00001 -0.10331 D68 3.00740 0.00000 0.00000 0.00001 0.00001 3.00741 D69 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D85 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D86 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D87 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D88 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D89 -3.05426 0.00000 0.00000 0.00002 0.00002 -3.05424 D90 0.08791 0.00000 0.00000 0.00002 0.00002 0.08793 D91 0.09129 0.00000 0.00000 0.00002 0.00002 0.09131 D92 -3.04972 0.00000 0.00000 0.00002 0.00002 -3.04970 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D95 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14088 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00000 0.00000 0.01134 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.816293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718976 2.571738 2 9 0 -3.568842 -1.114862 1.743986 3 9 0 -7.012121 -1.112369 -1.424069 4 8 0 -0.871096 0.270600 -1.266949 5 7 0 -2.118236 2.042417 0.710871 6 7 0 1.546815 -1.022801 0.238439 7 7 0 -1.809850 2.736453 -0.406752 8 7 0 -3.471540 3.764283 0.718440 9 7 0 8.643696 0.965895 -1.664651 10 6 0 -1.558201 -0.216474 -0.142145 11 6 0 -0.888706 -1.568581 0.262969 12 6 0 -1.428076 0.804228 1.013334 13 6 0 -3.036806 -0.461682 -0.473976 14 6 0 -0.805904 -2.525834 -0.929190 15 6 0 0.475535 -1.388877 0.874222 16 6 0 -3.968699 -0.894935 0.470493 17 6 0 -3.518009 -0.261964 -1.770235 18 6 0 2.648904 -0.973441 1.062966 19 6 0 -5.305008 -1.120563 0.183595 20 6 0 -4.850699 -0.475128 -2.109712 21 6 0 -3.110329 2.667036 1.364981 22 6 0 2.401548 -1.319460 2.369134 23 6 0 -5.723651 -0.901296 -1.120640 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651642 3.756995 -0.358248 26 6 0 5.123770 -0.594187 1.256820 27 6 0 4.009807 -0.135906 -0.835948 28 6 0 6.332511 -0.201126 0.706604 29 6 0 5.213771 0.258868 -1.397563 30 6 0 6.385031 0.229475 -0.627705 31 6 0 7.630002 0.635321 -1.199662 32 1 0 -1.532183 -2.011898 1.029112 33 1 0 -0.368549 1.026908 1.163409 34 1 0 -1.846962 0.412240 1.940022 35 1 0 -0.149328 -2.116098 -1.698027 36 1 0 -1.796414 -2.689603 -1.361300 37 1 0 -0.407171 -3.491262 -0.606822 38 1 0 -1.060914 1.227201 -1.329416 39 1 0 -2.812357 0.062953 -2.526415 40 1 0 -5.990991 -1.455099 0.952558 41 1 0 -5.211086 -0.316742 -3.119856 42 1 0 -3.525278 2.297386 2.292386 43 1 0 3.084629 -1.357253 3.205624 44 1 0 -2.664872 4.518214 -1.126264 45 1 0 5.105345 -0.931707 2.287807 46 1 0 3.098879 -0.115083 -1.423477 47 1 0 7.238916 -0.227657 1.301963 48 1 0 5.253807 0.591417 -2.429451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617030 4.273531 6.296784 0.000000 5 N 5.082223 3.624913 6.201674 2.933678 0.000000 6 N 2.562475 5.333394 8.719366 3.128157 4.801182 7 N 5.938630 4.748932 6.550725 2.775181 1.351247 8 N 7.163061 4.986709 6.395920 4.786429 2.190048 9 N 9.353604 12.848908 15.794989 9.548448 11.073445 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678668 2.966418 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914542 4.095185 6.384349 2.817512 5.028015 15 C 1.750722 4.145909 7.837321 3.025210 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256530 9.976977 4.400743 5.651991 19 C 6.534989 2.334336 2.344971 4.868161 4.520838 20 C 7.403646 4.111375 2.355404 4.135651 4.664770 21 C 5.965216 3.828398 6.106283 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143888 5.872010 23 C 7.496051 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634910 11.136475 5.195810 6.602804 25 C 7.080390 5.384759 6.622723 4.018835 2.089812 26 C 4.705028 8.721808 12.439274 6.561682 7.726344 27 C 4.975406 8.065379 11.080716 4.916729 6.685107 28 C 6.079799 9.997394 13.544348 7.483942 8.743491 29 C 6.293330 9.428190 12.302578 6.086280 7.834850 30 C 6.767832 10.320453 13.487714 7.284346 8.796823 31 C 8.192769 11.710778 14.747764 8.509184 10.032856 32 H 2.768924 2.337456 6.070994 3.304351 4.108797 33 H 3.281925 3.894370 7.443695 2.594455 2.073030 34 H 3.417233 2.309836 6.349836 3.355151 2.059583 35 H 4.381172 4.954090 6.941215 2.530436 5.193519 36 H 4.784079 3.906931 5.449331 3.102889 5.175856 37 H 3.818348 4.601059 7.067700 3.847415 5.940174 38 H 5.212761 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323331 3.857473 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755392 5.459471 42 H 5.871477 3.456309 6.131602 4.880718 2.132127 43 H 2.447494 6.816437 11.110283 6.188826 6.697116 44 H 8.014284 6.386473 7.119742 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056889 7.969459 46 H 4.904954 7.449221 10.160065 3.991736 6.035606 47 H 6.779533 10.853118 14.536369 8.521728 9.646705 48 H 7.116723 9.907982 12.424439 6.242497 8.143343 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952011 2.254707 0.000000 9 N 7.611990 10.676789 12.660531 0.000000 10 C 3.230500 2.975420 4.499767 10.382424 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576098 2.428145 3.608965 10.422972 1.547222 13 C 4.672469 3.426077 4.412440 11.827502 1.535093 14 C 3.026178 5.382612 7.027508 10.100892 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314762 4.692223 12.926486 2.578010 17 C 5.501462 3.710445 4.733532 12.223987 2.548253 18 C 1.377274 5.983634 7.747552 6.865744 4.441287 19 C 6.852739 5.238436 5.244938 14.224474 3.868080 20 C 6.836808 4.739313 5.279501 13.578414 3.844315 21 C 6.047560 2.198887 1.323798 12.256821 3.604880 22 C 2.314830 6.472391 7.941184 7.775518 4.816920 23 C 7.397400 5.390797 5.497440 14.498380 4.333290 24 C 2.453697 6.695425 8.589946 5.395712 5.549988 25 C 6.389798 1.323809 1.353345 11.708185 4.126835 26 C 3.743717 7.869925 9.652226 4.833087 6.837288 27 C 2.829703 6.504081 8.578937 4.834629 5.611646 28 C 4.878240 8.727370 10.575634 3.510892 7.936243 29 C 4.214943 7.513414 9.602085 3.512208 6.903741 30 C 5.072153 8.572621 10.557413 2.592131 7.970544 31 C 6.467045 9.703312 11.692466 1.163215 9.288002 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953895 2.732270 4.161703 9.445751 2.160033 34 H 4.058626 3.303134 3.920167 11.106489 2.194103 35 H 2.796801 5.288854 7.173234 9.317567 2.830948 36 H 4.063812 5.509395 6.984555 11.065739 2.767571 37 H 3.259728 6.386860 7.986840 10.144134 3.502147 38 H 3.784300 1.920953 4.054827 9.713914 1.934193 39 H 5.275003 3.556064 4.966231 11.523849 2.708455 40 H 7.583888 6.074435 5.800378 15.062704 4.730982 41 H 7.579306 5.315199 5.866285 13.989916 4.713850 42 H 6.400661 3.228130 2.152204 12.865261 4.014452 43 H 3.358708 7.332368 8.683293 7.747246 5.836506 44 H 7.092500 2.103195 2.149898 11.865603 4.960895 45 H 4.107475 8.278646 9.903444 5.634071 7.128750 46 H 2.448432 5.767202 7.925131 5.654349 4.831200 47 H 5.844943 9.673977 11.445085 3.492674 8.914867 48 H 4.844082 7.654263 9.803468 3.495211 7.231038 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823900 4.489788 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447959 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629882 6.126948 5.435964 22 C 3.914558 4.584132 6.196350 4.756262 2.439078 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567722 7.048562 5.332427 3.584192 25 C 5.644077 3.478100 4.237803 6.573177 6.146399 26 C 6.171470 6.703845 8.343153 6.608399 4.731173 27 C 5.220690 5.820161 7.063421 5.376944 4.121371 28 C 7.362929 7.831446 9.446998 7.683558 5.978546 29 C 6.583096 7.086888 8.333320 6.649092 5.506991 30 C 7.545432 8.004248 9.448404 7.706631 6.308485 31 C 8.919913 9.326021 10.747596 9.012800 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126331 35 H 2.166094 4.185090 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442557 37 H 2.164513 4.703019 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872408 2.130288 3.644009 4.947967 40 H 5.149924 5.091998 3.427693 5.618947 6.467340 41 H 5.629704 5.714105 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937489 6.406012 5.621942 43 H 4.948865 5.462842 7.198157 5.796422 3.499114 44 H 6.491055 4.461079 5.036186 7.287880 6.982680 45 H 6.358791 6.879197 8.610633 6.916154 4.862342 46 H 4.567011 5.222692 6.218386 4.615558 3.712668 47 H 8.302760 8.732975 10.430685 8.659030 6.875661 48 H 7.045933 7.519682 8.582958 6.977688 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644536 6.823785 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771545 4.309852 6.820048 4.534114 4.997557 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804681 1.470268 9.270599 9.173231 25 C 4.905294 4.346991 7.245182 5.578935 5.080782 26 C 9.131361 9.162629 2.511249 10.497061 10.527951 27 C 8.120313 7.586620 2.481812 9.422038 8.958020 28 C 10.327248 10.157322 3.780532 11.685493 11.535636 29 C 9.441327 8.755235 3.761825 10.726024 10.116297 30 C 10.472347 9.980836 4.273641 11.795669 11.354930 31 C 11.817824 11.198608 5.702537 13.126729 12.563009 32 H 2.737932 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621672 5.471772 5.749704 34 H 2.893094 4.124677 4.785619 4.170444 5.119591 35 H 4.558653 3.845912 4.093758 5.577870 4.996515 36 H 3.360821 3.004089 5.346320 4.142321 3.846125 37 H 4.537180 4.632409 4.297350 5.498525 5.576799 38 H 4.024717 2.906759 4.932450 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702274 4.801584 7.094386 4.392813 5.368616 43 H 7.579190 8.339883 2.219944 8.920464 9.591682 44 H 5.792390 4.898228 7.949038 6.362535 5.538815 45 H 9.254311 9.553978 2.745192 10.622562 10.893551 46 H 7.358394 6.627596 2.668642 8.615045 7.987262 47 H 11.258208 11.187092 4.656342 12.625294 12.564218 48 H 9.781285 8.837850 4.629392 11.011242 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073535 8.852810 0.000000 24 C 7.807995 2.539193 9.807578 0.000000 25 C 2.089958 7.664446 5.631888 7.932275 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055289 27 C 7.962218 3.776221 9.767655 1.402980 7.730316 28 C 9.890756 4.412160 12.213931 2.425587 9.875001 29 C 9.095140 4.958601 11.002267 2.426154 8.670744 30 C 10.003717 5.219998 12.171352 2.803583 9.704507 31 C 11.227643 6.625271 13.442005 4.232498 10.777988 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825265 6.132860 4.645030 3.870572 34 H 2.647806 4.607901 5.110944 6.047216 4.137263 35 H 6.405304 4.866559 5.734300 4.896561 6.523021 36 H 6.152444 5.780684 4.321938 6.396365 6.579982 37 H 7.008545 4.632704 5.936067 5.357785 7.591882 38 H 3.678724 5.670397 5.129835 5.621457 3.142204 39 H 4.691801 7.284385 3.373665 7.428690 4.286341 40 H 5.045820 8.512331 2.162479 9.984707 6.327352 41 H 5.781858 9.438572 2.145062 9.846775 5.547303 42 H 1.081159 6.943683 5.168477 8.197924 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471217 44 H 3.135538 8.483210 6.223122 8.494802 1.081424 45 H 9.016644 2.732670 11.352779 2.165017 9.442266 46 H 7.353227 4.039888 8.862668 2.146716 7.014000 47 H 10.746632 5.072575 13.204202 3.408813 10.791519 48 H 9.416192 5.900276 11.155526 3.409577 8.763954 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809073 6.140965 8.076901 7.520175 8.393514 33 H 5.727324 4.951724 6.827954 6.189569 7.032413 34 H 7.076069 6.504477 8.294656 7.811334 8.625098 35 H 6.233209 4.686443 7.173814 5.873123 7.024610 36 H 7.689881 6.364713 8.749181 7.605096 8.717524 37 H 6.515943 5.551631 7.614027 6.803215 7.744568 38 H 6.946682 5.273878 7.800528 6.349330 7.545194 39 H 8.816281 7.031298 9.703132 8.107492 9.392804 40 H 11.152204 10.244754 12.389578 11.576158 12.589715 41 H 11.226821 9.501253 12.161817 10.581836 11.873462 42 H 9.178214 8.513806 10.292390 9.702694 10.536480 43 H 2.922020 4.322261 4.257989 5.323009 5.301393 44 H 9.616583 8.142263 10.323976 8.960393 10.027092 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349507 3.256750 0.000000 34 H 9.986001 2.608695 1.779508 0.000000 35 H 8.266598 3.059483 4.256097 4.744456 0.000000 36 H 9.996928 2.498634 4.714383 4.530200 1.776284 37 H 9.054077 2.475975 4.852739 4.878190 1.774342 38 H 8.712013 4.034416 2.594931 3.459951 3.484897 39 H 10.541856 4.311105 4.529482 4.582908 3.539240 40 H 13.947521 4.494091 6.149525 4.651346 6.448841 41 H 13.018721 5.798432 6.603175 6.119732 5.557038 42 H 11.806656 4.913066 3.585197 2.548467 6.841000 43 H 6.636061 5.145942 4.666830 5.390124 5.922847 44 H 11.003029 6.969289 4.764968 5.189423 7.118214 45 H 4.581693 6.841631 5.921484 7.089550 6.700839 46 H 4.598290 5.573136 4.474280 6.004377 3.824956 47 H 2.675034 8.954895 7.711463 9.130704 8.194651 48 H 2.675932 8.049135 6.686493 8.339383 6.087650 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946960 6.144645 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419381 7.185850 4.509528 5.359271 4.685725 43 H 6.815902 5.592978 6.665697 8.345519 9.351618 44 H 7.263751 8.337790 3.666704 4.672421 7.145980 45 H 8.002528 6.731867 7.467794 9.319662 11.188633 46 H 5.531358 4.935373 4.372008 6.015886 9.490359 47 H 9.736084 8.529785 8.827681 10.759601 13.291318 48 H 7.849309 7.213662 6.441273 8.084038 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.242434 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816735 4.166479 9.292100 0.000000 45 H 11.664037 9.214919 2.259816 10.086317 0.000000 46 H 8.483743 7.969135 4.792887 7.401121 4.297256 47 H 13.212228 11.100660 4.707230 11.247426 2.453508 48 H 10.526889 10.113279 6.344818 8.934400 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891484976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000002716 -0.000001866 2 9 0.000000369 -0.000001869 -0.000000377 3 9 -0.000000265 0.000001221 0.000000252 4 8 -0.000000179 0.000001266 0.000000488 5 7 0.000000032 -0.000000671 0.000002452 6 7 0.000000039 -0.000000396 -0.000001190 7 7 -0.000000001 0.000000385 0.000003150 8 7 0.000000102 -0.000000827 0.000004554 9 7 -0.000000340 0.000001899 -0.000000538 10 6 -0.000000022 0.000000050 0.000000211 11 6 0.000000107 -0.000000297 -0.000001326 12 6 0.000000183 -0.000001102 0.000001103 13 6 -0.000000098 0.000000383 0.000000157 14 6 -0.000000121 0.000000876 -0.000002321 15 6 0.000000172 -0.000000698 -0.000001385 16 6 0.000000152 -0.000000637 -0.000000030 17 6 -0.000000337 0.000001689 0.000000454 18 6 0.000000250 -0.000000998 -0.000001344 19 6 -0.000000017 -0.000000348 -0.000000129 20 6 -0.000000419 0.000001953 0.000000523 21 6 0.000000102 -0.000001496 0.000003374 22 6 0.000000479 -0.000002261 -0.000001644 23 6 -0.000000088 0.000000958 0.000000258 24 6 0.000000100 -0.000000428 -0.000001235 25 6 -0.000000230 0.000000069 0.000004437 26 6 0.000000324 -0.000001110 -0.000001486 27 6 -0.000000130 0.000000942 -0.000000831 28 6 0.000000099 -0.000000519 -0.000001410 29 6 -0.000000138 0.000001518 -0.000000498 30 6 -0.000000049 0.000000812 -0.000000906 31 6 -0.000000415 0.000001338 -0.000000594 32 1 0.000000256 -0.000001138 -0.000001648 33 1 0.000000173 -0.000001198 0.000001193 34 1 0.000000315 -0.000002019 0.000000868 35 1 -0.000000256 0.000001694 -0.000002008 36 1 -0.000000179 0.000001303 -0.000002293 37 1 -0.000000017 0.000000577 -0.000003370 38 1 -0.000000275 0.000001336 0.000001488 39 1 -0.000000463 0.000002454 0.000000689 40 1 0.000000243 -0.000001155 -0.000000255 41 1 -0.000000565 0.000002986 0.000000745 42 1 0.000000320 -0.000002420 0.000003109 43 1 0.000000647 -0.000003161 -0.000001857 44 1 -0.000000331 0.000001028 0.000005160 45 1 0.000000444 -0.000002181 -0.000001763 46 1 -0.000000261 0.000001484 -0.000000609 47 1 0.000000226 -0.000001124 -0.000001471 48 1 -0.000000480 0.000002549 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005160 RMS 0.000001399 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 0.000000040 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 1.77D-11 DEPred=-1.82D-12 R=-9.76D+00 Trust test=-9.76D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.09159862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00001 0.00001 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D4 3.13371 -0.00000 0.00000 0.00001 0.00001 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.536589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718925 2.571739 2 9 0 -3.568844 -1.114898 1.743966 3 9 0 -7.012106 -1.112384 -1.424108 4 8 0 -0.871093 0.270649 -1.266924 5 7 0 -2.118277 2.042416 0.710914 6 7 0 1.546828 -1.022793 0.238432 7 7 0 -1.809888 2.736477 -0.406693 8 7 0 -3.471615 3.764254 0.718495 9 7 0 8.643733 0.965783 -1.664690 10 6 0 -1.558204 -0.216452 -0.142135 11 6 0 -0.888696 -1.568559 0.262962 12 6 0 -1.428101 0.804233 1.013362 13 6 0 -3.036803 -0.461670 -0.473980 14 6 0 -0.805887 -2.525795 -0.929210 15 6 0 0.475544 -1.388850 0.874218 16 6 0 -3.968696 -0.894953 0.470475 17 6 0 -3.518001 -0.261933 -1.770238 18 6 0 2.648914 -0.973418 1.062963 19 6 0 -5.305001 -1.120590 0.183565 20 6 0 -4.850687 -0.475105 -2.109726 21 6 0 -3.110391 2.667003 1.365022 22 6 0 2.401550 -1.319412 2.369137 23 6 0 -5.723639 -0.901303 -1.120668 24 6 0 3.943682 -0.566211 0.497768 25 6 0 -2.651703 3.757000 -0.358183 26 6 0 5.123768 -0.594096 1.256842 27 6 0 4.009845 -0.136022 -0.835991 28 6 0 6.332515 -0.201065 0.706618 29 6 0 5.213815 0.258723 -1.397614 30 6 0 6.385058 0.229418 -0.627727 31 6 0 7.630034 0.635234 -1.199693 32 1 0 -1.532169 -2.011893 1.029099 33 1 0 -0.368578 1.026926 1.163449 34 1 0 -1.846988 0.412224 1.940041 35 1 0 -0.149315 -2.116043 -1.698043 36 1 0 -1.796396 -2.689568 -1.361321 37 1 0 -0.407144 -3.491224 -0.606856 38 1 0 -1.060923 1.227248 -1.329380 39 1 0 -2.812348 0.063008 -2.526407 40 1 0 -5.990984 -1.455148 0.952518 41 1 0 -5.211070 -0.316703 -3.119869 42 1 0 -3.525346 2.297330 2.292415 43 1 0 3.084628 -1.357199 3.205629 44 1 0 -2.664937 4.518231 -1.126186 45 1 0 5.105326 -0.931519 2.287862 46 1 0 3.098930 -0.115265 -1.423543 47 1 0 7.238906 -0.227525 1.302001 48 1 0 5.253868 0.591181 -2.429530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617009 4.273531 6.296787 0.000000 5 N 5.082193 3.624910 6.201665 2.933679 0.000000 6 N 2.562474 5.333406 8.719370 3.128167 4.801223 7 N 5.938597 4.748931 6.550720 2.775184 1.351247 8 N 7.163031 4.986699 6.395891 4.786427 2.190047 9 N 9.353605 12.848938 15.794997 9.548473 11.073549 10 C 3.865663 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678640 2.966417 6.387158 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419784 2.918581 14 C 3.914557 4.095173 6.384341 2.817517 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304435 16 C 5.229344 1.352789 3.591526 3.737958 3.479943 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256541 9.976980 4.400742 5.652018 19 C 6.534989 2.334336 2.344971 4.868163 4.520832 20 C 7.403643 4.111375 2.355404 4.135654 4.664761 21 C 5.965187 3.828388 6.106258 4.205248 1.342482 22 C 1.712683 6.006519 10.151280 5.143873 5.872003 23 C 7.496050 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634927 11.136480 5.195818 6.602856 25 C 7.080358 5.384753 6.622704 4.018834 2.089810 26 C 4.705029 8.721813 12.439274 6.561672 7.726347 27 C 4.975407 8.065414 11.080729 4.916771 6.685236 28 C 6.079800 9.997405 13.544349 7.483939 8.743518 29 C 6.293332 9.428227 12.302592 6.086323 7.834987 30 C 6.767834 10.320479 13.487722 7.284366 8.796909 31 C 8.192771 11.710806 14.747773 8.509207 10.032953 32 H 2.768926 2.337452 6.071001 3.304352 4.108794 33 H 3.281891 3.894369 7.443692 2.594454 2.073030 34 H 3.417209 2.309835 6.349833 3.355152 2.059582 35 H 4.381186 4.954079 6.941201 2.530439 5.193522 36 H 4.784091 3.906913 5.449319 3.102898 5.175851 37 H 3.818376 4.601048 7.067694 3.847418 5.940174 38 H 5.212736 4.606601 6.395266 0.977250 2.438298 39 H 6.468842 4.493978 4.498285 2.323335 3.857466 40 H 6.936274 2.570782 2.609316 5.841026 5.223906 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871453 3.456297 6.131573 4.880717 2.132129 43 H 2.447494 6.816441 11.110285 6.188809 6.697104 44 H 8.014251 6.386467 7.119723 4.612986 3.131044 45 H 4.436514 8.693140 12.674525 7.056862 7.969409 46 H 4.904956 7.449268 10.160083 3.991809 6.035789 47 H 6.779534 10.853121 14.536368 8.521716 9.646703 48 H 7.116724 9.908028 12.424456 6.242558 8.143524 6 7 8 9 10 6 N 0.000000 7 N 5.080929 0.000000 8 N 6.952053 2.254708 0.000000 9 N 7.611989 10.676896 12.660674 0.000000 10 C 3.230516 2.975421 4.499761 10.382455 0.000000 11 C 2.496044 4.453130 5.942884 10.050170 1.562221 12 C 3.576135 2.428144 3.608964 10.423046 1.547222 13 C 4.672479 3.426076 4.412425 11.827525 1.535093 14 C 3.026164 5.382615 7.027500 10.100859 2.553141 15 C 1.298411 4.886948 6.492980 8.871847 2.558050 16 C 5.521883 4.314761 4.692207 12.926509 2.578009 17 C 5.501469 3.710440 4.733510 12.224001 2.548253 18 C 1.377274 5.983655 7.747585 6.865745 4.441294 19 C 6.852747 5.238434 5.244917 14.224492 3.868079 20 C 6.836813 4.739309 5.279474 13.578423 3.844316 21 C 6.047602 2.198888 1.323797 12.256947 3.604875 22 C 2.314830 6.472378 7.941180 7.775521 4.816913 23 C 7.397405 5.390793 5.497413 14.498391 4.333290 24 C 2.453697 6.695473 8.590010 5.395712 5.550004 25 C 6.389838 1.323809 1.353345 11.708318 4.126831 26 C 3.743720 7.869920 9.652235 4.833087 6.837287 27 C 2.829700 6.504217 8.579092 4.834629 5.611690 28 C 4.878241 8.727390 10.575673 3.510892 7.936249 29 C 4.214941 7.513560 9.602257 3.512208 6.903785 30 C 5.072153 8.572709 10.557527 2.592130 7.970571 31 C 6.467044 9.703412 11.692597 1.163215 9.288031 32 H 3.329218 4.968465 6.100967 10.939471 2.143846 33 H 2.953944 2.732267 4.161705 9.445839 2.160034 34 H 4.058661 3.303133 3.920165 11.106563 2.194103 35 H 2.796790 5.288860 7.173229 9.317535 2.830947 36 H 4.063802 5.509397 6.984540 11.065708 2.767571 37 H 3.259704 6.386863 7.986833 10.144077 3.502147 38 H 3.784320 1.920956 4.054828 9.713966 1.934195 39 H 5.275009 3.556059 4.966210 11.523860 2.708456 40 H 7.583894 6.074433 5.800358 15.062723 4.730980 41 H 7.579310 5.315193 5.866256 13.989921 4.713851 42 H 6.400704 3.228131 2.152203 12.865387 4.014447 43 H 3.358707 7.332349 8.683285 7.747251 5.836498 44 H 7.092538 2.103195 2.149897 11.865744 4.960892 45 H 4.107481 8.278587 9.903389 5.634070 7.128733 46 H 2.448426 5.767401 7.925343 5.654348 4.831267 47 H 5.844945 9.673966 11.445088 3.492675 8.914863 48 H 4.844077 7.654463 9.803698 3.495210 7.231097 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823889 4.489790 17 C 3.571333 3.640442 1.397044 3.631524 4.920517 18 C 3.675443 4.447983 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843026 5.827835 20 C 4.745805 4.806712 2.442544 4.686081 6.173134 21 C 4.908202 2.534498 3.629868 6.126940 5.435970 22 C 3.914558 4.584126 6.196347 4.756270 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940821 5.567764 7.048574 5.332414 3.584192 25 C 5.644075 3.478098 4.237793 6.573174 6.146402 26 C 6.171474 6.703849 8.343153 6.608411 4.731176 27 C 5.220686 5.820261 7.063452 5.376893 4.121368 28 C 7.362931 7.831467 9.447002 7.683559 5.978548 29 C 6.583092 7.086990 8.333352 6.649041 5.506989 30 C 7.545432 8.004313 9.448423 7.706606 6.308485 31 C 8.919912 9.326092 10.747618 9.012770 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575300 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185095 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699909 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408775 2.736468 3.782923 3.749739 39 H 3.760722 3.872405 2.130287 3.644012 4.947967 40 H 5.149921 5.091994 3.427693 5.618934 6.467341 41 H 5.629707 5.714101 3.427708 5.393024 7.031345 42 H 5.100559 2.874675 3.937474 6.406002 5.621951 43 H 4.948866 5.462833 7.198154 5.796432 3.499115 44 H 6.491053 4.461078 5.036177 7.287878 6.982682 45 H 6.358800 6.879160 8.610621 6.916192 4.862348 46 H 4.567003 5.222834 6.218432 4.615475 3.712665 47 H 8.302764 8.732975 10.430682 8.659044 6.875663 48 H 7.045926 7.519814 8.583000 6.977616 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003735 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771529 4.309834 6.820081 4.534094 4.997534 22 C 6.660715 7.300259 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919251 7.804688 1.470268 9.270609 9.173235 25 C 4.905283 4.346975 7.245208 5.578921 5.080763 26 C 9.131363 9.162626 2.511250 10.497064 10.527948 27 C 8.120342 7.586642 2.481812 9.422061 8.958036 28 C 10.327255 10.157322 3.780533 11.685499 11.535636 29 C 9.441358 8.755258 3.761825 10.726049 10.116314 30 C 10.472368 9.980848 4.273642 11.795685 11.354939 31 C 11.817846 11.198622 5.702538 13.126746 12.563018 32 H 2.737934 3.852555 4.308251 3.967822 4.819389 33 H 4.139406 4.492944 3.621703 5.471770 5.749702 34 H 2.893093 4.124675 4.785646 4.170442 5.119588 35 H 4.558640 3.845905 4.093755 5.577856 4.996504 36 H 3.360805 3.004089 5.346316 4.142303 3.846121 37 H 4.537171 4.632409 4.297341 5.498516 5.576797 38 H 4.024718 2.906759 4.932456 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654022 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702255 4.801565 7.094423 4.392789 5.368592 43 H 7.579191 8.339879 2.219944 8.920467 9.591680 44 H 5.792381 4.898213 7.949063 6.362522 5.538796 45 H 9.254303 9.553967 2.745194 10.622557 10.893543 46 H 7.358435 6.627631 2.668642 8.615076 7.987287 47 H 11.258208 11.187086 4.656342 12.625295 12.564213 48 H 9.781325 8.837882 4.629391 11.011273 10.165690 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073512 8.852810 0.000000 24 C 7.808056 2.539194 9.807585 0.000000 25 C 2.089957 7.664436 5.631870 7.932332 0.000000 26 C 8.857079 3.028820 11.109148 1.403416 9.055290 27 C 7.962359 3.776225 9.767672 1.402980 7.730468 28 C 9.890793 4.412160 12.213933 2.425587 9.875031 29 C 9.095294 4.958604 11.002284 2.426154 8.670912 30 C 10.003820 5.220001 12.171362 2.803584 9.704613 31 C 11.227760 6.625273 13.442016 4.232498 10.778111 32 H 4.949313 4.213001 4.839766 5.688343 6.038049 33 H 3.201253 3.825257 6.132857 4.645084 3.870571 34 H 2.647804 4.607902 5.110941 6.047259 4.137260 35 H 6.405300 4.866568 5.734287 4.896548 6.523020 36 H 6.152429 5.780691 4.321926 6.396354 6.579974 37 H 7.008539 4.632718 5.936060 5.357760 7.591879 38 H 3.678725 5.670381 5.129836 5.621479 3.142204 39 H 4.691785 7.284379 3.373665 7.428694 4.286325 40 H 5.045801 8.512335 2.162480 9.984717 6.327339 41 H 5.781834 9.438570 2.145062 9.846778 5.547281 42 H 1.081159 6.943688 5.168450 8.197988 3.149533 43 H 7.613166 1.080621 9.823964 2.948923 8.471202 44 H 3.135537 8.483198 6.223105 8.494858 1.081424 45 H 9.016596 2.732668 11.352774 2.165018 9.442206 46 H 7.353420 4.039892 8.862693 2.146716 7.014215 47 H 10.746638 5.072574 13.204200 3.408813 10.791514 48 H 9.416395 5.900279 11.155550 3.409577 8.764184 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789542 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453375 1.428915 32 H 6.809075 6.140958 8.076902 7.520168 8.393511 33 H 5.727329 4.951848 6.827980 6.189692 7.032491 34 H 7.076078 6.504569 8.294680 7.811430 8.625162 35 H 6.233223 4.686388 7.173817 5.873068 7.024585 36 H 7.689892 6.364668 8.749183 7.605050 8.717501 37 H 6.515958 5.551548 7.614025 6.803130 7.744522 38 H 6.946671 5.273957 7.800531 6.349411 7.545237 39 H 8.816275 7.031319 9.703129 8.107513 9.392814 40 H 11.152207 10.244776 12.389585 11.576182 12.589732 41 H 11.226817 9.501264 12.161815 10.581848 11.873466 42 H 9.178231 8.513943 10.292432 9.702843 10.536584 43 H 2.922017 4.322267 4.257989 5.323015 5.301397 44 H 9.616582 8.142420 10.324004 8.960570 10.027202 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159098 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349591 3.256749 0.000000 34 H 9.986071 2.608692 1.779508 0.000000 35 H 8.266569 3.059483 4.256109 4.744458 0.000000 36 H 9.996900 2.498633 4.714387 4.530195 1.776284 37 H 9.054024 2.475975 4.852747 4.878191 1.774341 38 H 8.712063 4.034418 2.594931 3.459953 3.484901 39 H 10.541868 4.311114 4.529480 4.582907 3.539236 40 H 13.947539 4.494092 6.149522 4.651342 6.448825 41 H 13.018726 5.798441 6.603172 6.119729 5.557029 42 H 11.806774 4.913057 3.585202 2.548466 6.840994 43 H 6.636066 5.145942 4.666817 5.390121 5.922857 44 H 11.003159 6.969286 4.764967 5.189420 7.118214 45 H 4.581693 6.841639 5.921439 7.089520 6.700880 46 H 4.598289 5.573125 4.474455 6.004502 3.824861 47 H 2.675035 8.954898 7.711463 9.130709 8.194668 48 H 2.675931 8.049124 6.686649 8.339504 6.087571 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156938 4.701303 2.419881 0.000000 40 H 4.946939 6.144633 6.058697 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500049 4.299845 42 H 6.419362 7.185842 4.509530 5.359255 4.685700 43 H 6.815910 5.592995 6.665678 8.345512 9.351622 44 H 7.263747 8.337788 3.666704 4.672405 7.145968 45 H 8.002564 6.731925 7.467753 9.319648 11.188629 46 H 5.531285 4.935244 4.372137 6.015921 9.490389 47 H 9.736099 8.529804 8.827666 10.759593 13.291320 48 H 7.849242 7.213545 6.441389 8.084070 11.919413 41 42 43 44 45 41 H 0.000000 42 H 6.242408 0.000000 43 H 10.483948 7.607976 0.000000 44 H 5.816714 4.166478 9.292083 0.000000 45 H 11.664029 9.214879 2.259805 10.086252 0.000000 46 H 8.483761 7.969316 4.792894 7.401343 4.297257 47 H 13.212222 11.100673 4.707227 11.247418 2.453506 48 H 10.526906 10.113472 6.344825 8.934646 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740153 0.0625196 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881303676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2796 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 816 240. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 5 cycles NFock= 5 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 0.000000507 -0.000002111 -0.000001510 2 9 0.000000314 -0.000001944 -0.000000346 3 9 -0.000000061 0.000001222 0.000000316 4 8 -0.000000478 0.000001117 0.000000688 5 7 0.000000444 -0.000001373 0.000002737 6 7 0.000000161 0.000000443 -0.000001418 7 7 -0.000000769 0.000000254 0.000003379 8 7 -0.000000227 -0.000000802 0.000004268 9 7 -0.000000190 0.000001936 -0.000000574 10 6 0.000000038 0.000000201 -0.000000079 11 6 0.000000067 -0.000000368 -0.000001314 12 6 0.000000116 -0.000001033 0.000001402 13 6 0.000000076 0.000000350 0.000000315 14 6 -0.000000025 0.000000941 -0.000002249 15 6 0.000000241 -0.000001642 -0.000001449 16 6 -0.000000068 -0.000000516 -0.000000234 17 6 -0.000000315 0.000001600 0.000000472 18 6 0.000000175 -0.000001115 -0.000001431 19 6 0.000000350 -0.000000386 0.000000169 20 6 -0.000000220 0.000002048 0.000000483 21 6 0.000000379 -0.000001392 0.000003344 22 6 0.000000422 -0.000002677 -0.000001844 23 6 -0.000000537 0.000000926 0.000000121 24 6 0.000000109 -0.000000356 -0.000001171 25 6 0.000000038 0.000000952 0.000004224 26 6 0.000000106 -0.000001239 -0.000001340 27 6 -0.000000114 0.000000940 -0.000000727 28 6 0.000000353 -0.000000556 -0.000001180 29 6 -0.000000407 0.000001571 -0.000000878 30 6 -0.000000214 0.000000748 -0.000000775 31 6 -0.000000259 0.000001428 -0.000000694 32 1 0.000000209 -0.000000963 -0.000001709 33 1 0.000000236 -0.000001232 0.000001197 34 1 0.000000458 -0.000002095 0.000000811 35 1 -0.000000232 0.000001678 -0.000002083 36 1 -0.000000168 0.000001302 -0.000002301 37 1 -0.000000004 0.000000606 -0.000003332 38 1 -0.000000297 0.000001114 0.000001672 39 1 -0.000000488 0.000002453 0.000000628 40 1 0.000000133 -0.000001140 -0.000000331 41 1 -0.000000564 0.000002982 0.000000717 42 1 0.000000480 -0.000002538 0.000002953 43 1 0.000000578 -0.000003207 -0.000001830 44 1 -0.000000333 0.000001074 0.000005109 45 1 0.000000451 -0.000002170 -0.000001861 46 1 -0.000000269 0.000001514 -0.000000584 47 1 0.000000236 -0.000001134 -0.000001502 48 1 -0.000000436 0.000002589 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005109 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000110 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= 2.09D-11 DEPred=-2.54D-11 R=-8.25D-01 Trust test=-8.25D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.46597338D-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: 0.47878 0.52122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R32 2.59588 0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.986028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718963 2.571736 2 9 0 -3.568843 -1.114877 1.743978 3 9 0 -7.012117 -1.112372 -1.424083 4 8 0 -0.871095 0.270618 -1.266940 5 7 0 -2.118249 2.042416 0.710889 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809862 2.736462 -0.406728 8 7 0 -3.471563 3.764273 0.718464 9 7 0 8.643708 0.965857 -1.664664 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568574 0.262964 12 6 0 -1.428084 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805899 -2.525819 -0.929201 15 6 0 0.475538 -1.388870 0.874219 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261951 -1.770235 18 6 0 2.648907 -0.973434 1.062964 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850696 -0.475117 -2.109716 21 6 0 -3.110348 2.667024 1.364999 22 6 0 2.401548 -1.319448 2.369133 23 6 0 -5.723648 -0.901296 -1.120650 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651660 3.756998 -0.358220 26 6 0 5.123766 -0.594139 1.256833 27 6 0 4.009823 -0.135962 -0.835968 28 6 0 6.332509 -0.201089 0.706613 29 6 0 5.213789 0.258802 -1.397586 30 6 0 6.385039 0.229456 -0.627713 31 6 0 7.630013 0.635291 -1.199673 32 1 0 -1.532179 -2.011898 1.029105 33 1 0 -0.368559 1.026911 1.163424 34 1 0 -1.846970 0.412232 1.940030 35 1 0 -0.149324 -2.116077 -1.698036 36 1 0 -1.796408 -2.689590 -1.361311 37 1 0 -0.407162 -3.491249 -0.606839 38 1 0 -1.060917 1.227218 -1.329402 39 1 0 -2.812355 0.062976 -2.526412 40 1 0 -5.990989 -1.455117 0.952543 41 1 0 -5.211081 -0.316724 -3.119860 42 1 0 -3.525300 2.297365 2.292400 43 1 0 3.084628 -1.357242 3.205624 44 1 0 -2.664891 4.518222 -1.126231 45 1 0 5.105333 -0.931611 2.287836 46 1 0 3.098902 -0.115174 -1.423509 47 1 0 7.238907 -0.227582 1.301985 48 1 0 5.253833 0.591307 -2.429487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082212 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801194 7 N 5.938618 4.748933 6.550724 2.775182 1.351247 8 N 7.163050 4.986708 6.395912 4.786428 2.190048 9 N 9.353604 12.848918 15.794992 9.548457 11.073479 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678658 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256533 9.976978 4.400743 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634916 11.136477 5.195813 6.602820 25 C 7.080379 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721807 12.439273 6.561676 7.726335 27 C 4.975407 8.065393 11.080722 4.916747 6.685159 28 C 6.079800 9.997395 13.544347 7.483939 8.743491 29 C 6.293331 9.428204 12.302584 6.086298 7.834904 30 C 6.767833 10.320461 13.487717 7.284353 8.796851 31 C 8.192770 11.710787 14.747767 8.509192 10.032888 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281913 3.894371 7.443695 2.594454 2.073030 34 H 3.417224 2.309837 6.349835 3.355151 2.059583 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449328 3.102892 5.175855 37 H 3.818357 4.601055 7.067699 3.847416 5.940174 38 H 5.212752 4.606600 6.395266 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871468 3.456307 6.131593 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188821 6.697111 44 H 8.014272 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693141 12.674525 7.056875 7.969425 46 H 4.904955 7.449241 10.160074 3.991770 6.035686 47 H 6.779534 10.853115 14.536367 8.521720 9.646691 48 H 7.116724 9.908001 12.424447 6.242524 8.143418 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676824 12.660578 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422997 1.547222 13 C 4.672472 3.426078 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692220 12.926494 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983639 7.747562 6.865744 4.441289 19 C 6.852742 5.238436 5.244933 14.224480 3.868080 20 C 6.836809 4.739312 5.279492 13.578417 3.844316 21 C 6.047573 2.198887 1.323798 12.256862 3.604879 22 C 2.314830 6.472386 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497433 14.498384 4.333290 24 C 2.453698 6.695439 8.589965 5.395712 5.549993 25 C 6.389810 1.323809 1.353345 11.708228 4.126834 26 C 3.743719 7.869912 9.652216 4.833087 6.837285 27 C 2.829701 6.504136 8.578999 4.834629 5.611664 28 C 4.878241 8.727367 10.575636 3.510892 7.936243 29 C 4.214942 7.513472 9.602152 3.512208 6.903758 30 C 5.072153 8.572649 10.557450 2.592130 7.970553 31 C 6.467045 9.703345 11.692509 1.163215 9.288011 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953910 2.732269 4.161704 9.445780 2.160033 34 H 4.058637 3.303134 3.920167 11.106514 2.194103 35 H 2.796798 5.288856 7.173233 9.317556 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767572 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920953 4.054827 9.713931 1.934193 39 H 5.275005 3.556062 4.966223 11.523853 2.708455 40 H 7.583890 6.074436 5.800374 15.062710 4.730981 41 H 7.579307 5.315197 5.866276 13.989918 4.713850 42 H 6.400674 3.228130 2.152204 12.865303 4.014450 43 H 3.358708 7.332361 8.683290 7.747249 5.836504 44 H 7.092511 2.103195 2.149898 11.865649 4.960894 45 H 4.107479 8.278608 9.903404 5.634070 7.128739 46 H 2.448428 5.767289 7.925223 5.654349 4.831229 47 H 5.844944 9.673958 11.445067 3.492674 8.914861 48 H 4.844079 7.654346 9.803563 3.495211 7.231063 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073099 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567735 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171473 6.703839 8.343151 6.608407 4.731174 27 C 5.220688 5.820201 7.063434 5.376921 4.121369 28 C 7.362930 7.831446 9.446997 7.683562 5.978547 29 C 6.583094 7.086928 8.333333 6.649070 5.506990 30 C 7.545432 8.004270 9.448411 7.706622 6.308485 31 C 8.919913 9.326044 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879172 8.610625 6.916175 4.862345 46 H 4.567007 5.222753 6.218406 4.615519 3.712666 47 H 8.302762 8.732965 10.430681 8.659040 6.875662 48 H 7.045930 7.519737 8.582976 6.977656 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309846 6.820057 4.534109 4.997550 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346986 7.245189 5.578932 5.080777 26 C 9.131359 9.162627 2.511249 10.497060 10.527948 27 C 8.120325 7.586630 2.481812 9.422047 8.958027 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441339 8.755245 3.761825 10.726034 10.116304 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702537 13.126735 12.563012 32 H 2.737932 3.852549 4.308252 3.967819 4.819383 33 H 4.139407 4.492945 3.621681 5.471772 5.749704 34 H 2.893094 4.124676 4.785627 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004090 5.346319 4.142315 3.846125 37 H 4.537177 4.632409 4.297347 5.498522 5.576799 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801578 7.094397 4.392806 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792389 4.898224 7.949045 6.362533 5.538810 45 H 9.254304 9.553972 2.745194 10.622558 10.893547 46 H 7.358412 6.627612 2.668642 8.615059 7.987274 47 H 11.258205 11.187087 4.656342 12.625292 12.564214 48 H 9.781302 8.837864 4.629392 11.011255 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808014 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932292 0.000000 26 C 8.857060 3.028821 11.109147 1.403415 9.055276 27 C 7.962275 3.776223 9.767662 1.402980 7.730377 28 C 9.890758 4.412160 12.213930 2.425587 9.874999 29 C 9.095200 4.958603 11.002274 2.426154 8.670810 30 C 10.003751 5.219999 12.171355 2.803583 9.704541 31 C 11.227681 6.625272 13.442008 4.232498 10.778028 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201252 3.825261 6.132859 4.645047 3.870572 34 H 2.647805 4.607900 5.110944 6.047229 4.137262 35 H 6.405303 4.866563 5.734296 4.896557 6.523021 36 H 6.152440 5.780687 4.321935 6.396362 6.579980 37 H 7.008543 4.632708 5.936065 5.357776 7.591881 38 H 3.678723 5.670391 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045816 8.512332 2.162479 9.984710 6.327350 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168469 8.197944 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483204 6.223119 8.494818 1.081424 45 H 9.016608 2.732669 11.352775 2.165018 9.442225 46 H 7.353311 4.039890 8.862680 2.146716 7.014094 47 H 10.746618 5.072575 13.204199 3.408813 10.791500 48 H 9.416276 5.900278 11.155537 3.409577 8.764049 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520172 8.393513 33 H 5.727316 4.951774 6.827955 6.189618 7.032439 34 H 7.076065 6.504514 8.294658 7.811372 8.625119 35 H 6.233219 4.686419 7.173819 5.873099 7.024601 36 H 7.689889 6.364693 8.749185 7.605076 8.717516 37 H 6.515956 5.551595 7.614032 6.803179 7.744552 38 H 6.946672 5.273911 7.800524 6.349363 7.545208 39 H 8.816277 7.031307 9.703129 8.107501 9.392808 40 H 11.152203 10.244763 12.389579 11.576167 12.589721 41 H 11.226819 9.501258 12.161815 10.581842 11.873463 42 H 9.178209 8.513861 10.292394 9.702752 10.536514 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616569 8.142326 10.323973 8.960462 10.027127 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349535 3.256750 0.000000 34 H 9.986024 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530199 1.776284 37 H 9.054058 2.475975 4.852741 4.878191 1.774342 38 H 8.712030 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947527 4.494091 6.149525 4.651345 6.448836 41 H 13.018723 5.798435 6.603174 6.119731 5.557036 42 H 11.806695 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666826 5.390123 5.922850 44 H 11.003071 6.969288 4.764967 5.189423 7.118213 45 H 4.581693 6.841636 5.921453 7.089527 6.700862 46 H 4.598290 5.573130 4.474356 6.004431 3.824912 47 H 2.675034 8.954898 7.711451 9.130696 8.194663 48 H 2.675932 8.049130 6.686557 8.339433 6.087615 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144642 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185848 4.509528 5.359265 4.685718 43 H 6.815905 5.592983 6.665691 8.345517 9.351618 44 H 7.263751 8.337789 3.666704 4.672416 7.145979 45 H 8.002549 6.731901 7.467770 9.319655 11.188629 46 H 5.531324 4.935313 4.372066 6.015903 9.490373 47 H 9.736095 8.529801 8.827668 10.759596 13.291316 48 H 7.849279 7.213610 6.441322 8.084053 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292094 0.000000 45 H 11.664033 9.214886 2.259810 10.086273 0.000000 46 H 8.483752 7.969213 4.792891 7.401218 4.297257 47 H 13.212224 11.100649 4.707229 11.247404 2.453507 48 H 10.526897 10.113358 6.344822 8.934501 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887812924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1635 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000002601 -0.000001795 2 9 0.000000347 -0.000001880 -0.000000386 3 9 -0.000000253 0.000001216 0.000000259 4 8 -0.000000231 0.000001226 0.000000502 5 7 -0.000000010 -0.000000712 0.000002546 6 7 0.000000099 -0.000000248 -0.000001223 7 7 -0.000000113 0.000000295 0.000003217 8 7 -0.000000036 -0.000000866 0.000004627 9 7 -0.000000314 0.000001891 -0.000000550 10 6 -0.000000045 0.000000085 0.000000202 11 6 0.000000096 -0.000000329 -0.000001345 12 6 0.000000169 -0.000001043 0.000001184 13 6 -0.000000112 0.000000369 0.000000122 14 6 -0.000000095 0.000000896 -0.000002335 15 6 0.000000218 -0.000000875 -0.000001367 16 6 0.000000143 -0.000000599 -0.000000080 17 6 -0.000000277 0.000001669 0.000000533 18 6 0.000000203 -0.000001006 -0.000001446 19 6 0.000000078 -0.000000363 -0.000000035 20 6 -0.000000371 0.000001977 0.000000498 21 6 0.000000236 -0.000001561 0.000003341 22 6 0.000000499 -0.000002334 -0.000001666 23 6 -0.000000180 0.000000951 0.000000233 24 6 0.000000125 -0.000000405 -0.000001203 25 6 -0.000000104 0.000000233 0.000004321 26 6 0.000000245 -0.000001134 -0.000001459 27 6 -0.000000152 0.000000923 -0.000000795 28 6 0.000000129 -0.000000536 -0.000001313 29 6 -0.000000220 0.000001517 -0.000000585 30 6 -0.000000064 0.000000814 -0.000000904 31 6 -0.000000355 0.000001373 -0.000000616 32 1 0.000000255 -0.000001106 -0.000001652 33 1 0.000000179 -0.000001214 0.000001196 34 1 0.000000356 -0.000002022 0.000000818 35 1 -0.000000265 0.000001684 -0.000002004 36 1 -0.000000168 0.000001307 -0.000002287 37 1 -0.000000017 0.000000583 -0.000003357 38 1 -0.000000273 0.000001308 0.000001515 39 1 -0.000000474 0.000002452 0.000000676 40 1 0.000000213 -0.000001155 -0.000000272 41 1 -0.000000575 0.000002986 0.000000723 42 1 0.000000359 -0.000002410 0.000003031 43 1 0.000000640 -0.000003172 -0.000001843 44 1 -0.000000339 0.000001066 0.000005125 45 1 0.000000448 -0.000002178 -0.000001793 46 1 -0.000000253 0.000001494 -0.000000601 47 1 0.000000243 -0.000001128 -0.000001471 48 1 -0.000000472 0.000002564 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005125 RMS 0.000001398 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 0.000000024 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -2.91D-11 DEPred=-2.99D-11 R= 9.75D-01 Trust test= 9.75D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.25867649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60896 0.39104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 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D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D98 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 -0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 -0.00000 -0.00000 -0.00000 0.01134 D103 0.00402 0.00000 -0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 -0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00182 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.759281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718953 2.571736 2 9 0 -3.568844 -1.114884 1.743974 3 9 0 -7.012114 -1.112375 -1.424091 4 8 0 -0.871095 0.270627 -1.266935 5 7 0 -2.118256 2.042416 0.710898 6 7 0 1.546821 -1.022796 0.238434 7 7 0 -1.809868 2.736466 -0.406716 8 7 0 -3.471576 3.764268 0.718476 9 7 0 8.643715 0.965834 -1.664672 10 6 0 -1.558203 -0.216463 -0.142140 11 6 0 -0.888701 -1.568570 0.262963 12 6 0 -1.428089 0.804228 1.013350 13 6 0 -3.036805 -0.461675 -0.473978 14 6 0 -0.805895 -2.525812 -0.929205 15 6 0 0.475539 -1.388865 0.874217 16 6 0 -3.968698 -0.894945 0.470482 17 6 0 -3.518006 -0.261945 -1.770236 18 6 0 2.648909 -0.973430 1.062963 19 6 0 -5.305005 -1.120577 0.183578 20 6 0 -4.850693 -0.475112 -2.109720 21 6 0 -3.110359 2.667018 1.365008 22 6 0 2.401548 -1.319439 2.369134 23 6 0 -5.723646 -0.901298 -1.120656 24 6 0 3.943674 -0.566210 0.497771 25 6 0 -2.651670 3.756999 -0.358207 26 6 0 5.123764 -0.594119 1.256838 27 6 0 4.009830 -0.135985 -0.835977 28 6 0 6.332509 -0.201074 0.706617 29 6 0 5.213797 0.258773 -1.397597 30 6 0 6.385044 0.229445 -0.627717 31 6 0 7.630018 0.635275 -1.199679 32 1 0 -1.532176 -2.011898 1.029102 33 1 0 -0.368564 1.026914 1.163432 34 1 0 -1.846975 0.412228 1.940034 35 1 0 -0.149322 -2.116067 -1.698039 36 1 0 -1.796405 -2.689583 -1.361315 37 1 0 -0.407157 -3.491241 -0.606846 38 1 0 -1.060919 1.227227 -1.329394 39 1 0 -2.812353 0.062986 -2.526410 40 1 0 -5.990988 -1.455127 0.952535 41 1 0 -5.211078 -0.316716 -3.119863 42 1 0 -3.525312 2.297354 2.292406 43 1 0 3.084628 -1.357232 3.205624 44 1 0 -2.664902 4.518226 -1.126215 45 1 0 5.105328 -0.931571 2.287847 46 1 0 3.098911 -0.115212 -1.423522 47 1 0 7.238904 -0.227552 1.301994 48 1 0 5.253844 0.591259 -2.429504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617019 4.273531 6.296785 0.000000 5 N 5.082205 3.624914 6.201671 2.933678 0.000000 6 N 2.562475 5.333400 8.719367 3.128162 4.801201 7 N 5.938611 4.748933 6.550724 2.775182 1.351247 8 N 7.163043 4.986706 6.395908 4.786427 2.190048 9 N 9.353605 12.848925 15.794993 9.548462 11.073499 10 C 3.865670 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678651 2.966419 6.387161 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419782 2.918584 14 C 3.914550 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025206 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479946 17 C 6.259275 3.616596 3.612733 2.746467 3.664069 18 C 2.538468 6.256536 9.976978 4.400742 5.652002 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403644 4.111375 2.355404 4.135651 4.664766 21 C 5.965199 3.828395 6.106273 4.205248 1.342482 22 C 1.712682 6.006517 10.151278 5.143880 5.872004 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634919 11.136477 5.195814 6.602828 25 C 7.080372 5.384759 6.622717 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561673 7.726333 27 C 4.975407 8.065401 11.080724 4.916756 6.685184 28 C 6.079800 9.997397 13.544347 7.483938 8.743494 29 C 6.293332 9.428212 12.302586 6.086306 7.834930 30 C 6.767834 10.320467 13.487718 7.284357 8.796866 31 C 8.192770 11.710793 14.747768 8.509196 10.032906 32 H 2.768925 2.337454 6.070998 3.304351 4.108795 33 H 3.281905 3.894371 7.443694 2.594454 2.073030 34 H 3.417219 2.309837 6.349835 3.355151 2.059582 35 H 4.381180 4.954085 6.941207 2.530437 5.193520 36 H 4.784085 3.906922 5.449325 3.102894 5.175854 37 H 3.818363 4.601054 7.067698 3.847416 5.940174 38 H 5.212747 4.606601 6.395266 0.977250 2.438295 39 H 6.468845 4.493978 4.498285 2.323332 3.857470 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459467 42 H 5.871462 3.456305 6.131589 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188817 6.697109 44 H 8.014265 6.386473 7.119737 4.612986 3.131045 45 H 4.436514 8.693139 12.674524 7.056868 7.969412 46 H 4.904956 7.449251 10.160077 3.991785 6.035722 47 H 6.779534 10.853116 14.536366 8.521717 9.646688 48 H 7.116724 9.908011 12.424450 6.242536 8.143454 6 7 8 9 10 6 N 0.000000 7 N 5.080909 0.000000 8 N 6.952031 2.254707 0.000000 9 N 7.611989 10.676844 12.660605 0.000000 10 C 3.230508 2.975420 4.499764 10.382440 0.000000 11 C 2.496044 4.453129 5.942886 10.050171 1.562221 12 C 3.576115 2.428145 3.608965 10.423011 1.547222 13 C 4.672474 3.426078 4.412433 11.827514 1.535093 14 C 3.026171 5.382614 7.027504 10.100874 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521878 4.314763 4.692217 12.926498 2.578009 17 C 5.501465 3.710443 4.733522 12.223994 2.548253 18 C 1.377274 5.983642 7.747567 6.865744 4.441290 19 C 6.852743 5.238436 5.244930 14.224484 3.868080 20 C 6.836810 4.739312 5.279489 13.578418 3.844315 21 C 6.047579 2.198887 1.323798 12.256886 3.604878 22 C 2.314830 6.472382 7.941180 7.775520 4.816916 23 C 7.397403 5.390797 5.497429 14.498386 4.333290 24 C 2.453698 6.695447 8.589976 5.395712 5.549996 25 C 6.389816 1.323809 1.353345 11.708253 4.126834 26 C 3.743720 7.869909 9.652215 4.833087 6.837284 27 C 2.829701 6.504162 8.579029 4.834629 5.611673 28 C 4.878241 8.727368 10.575640 3.510892 7.936243 29 C 4.214941 7.513500 9.602185 3.512208 6.903767 30 C 5.072153 8.572665 10.557470 2.592130 7.970558 31 C 6.467044 9.703363 11.692533 1.163215 9.288017 32 H 3.329219 4.968465 6.100971 10.939473 2.143845 33 H 2.953918 2.732269 4.161704 9.445797 2.160034 34 H 4.058643 3.303134 3.920167 11.106528 2.194103 35 H 2.796796 5.288857 7.173232 9.317549 2.830947 36 H 4.063808 5.509397 6.984549 11.065722 2.767572 37 H 3.259716 6.386861 7.986837 10.144102 3.502147 38 H 3.784309 1.920954 4.054827 9.713941 1.934194 39 H 5.275005 3.556062 4.966221 11.523855 2.708455 40 H 7.583891 6.074436 5.800371 15.062714 4.730981 41 H 7.579307 5.315197 5.866272 13.989918 4.713850 42 H 6.400681 3.228130 2.152204 12.865326 4.014449 43 H 3.358708 7.332357 8.683288 7.747250 5.836502 44 H 7.092517 2.103195 2.149898 11.865675 4.960894 45 H 4.107480 8.278593 9.903389 5.634070 7.128735 46 H 2.448427 5.767329 7.925265 5.654349 4.831243 47 H 5.844945 9.673953 11.445065 3.492674 8.914860 48 H 4.844078 7.654386 9.803608 3.495211 7.231075 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823895 4.489789 17 C 3.571332 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447970 5.911973 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843032 5.827834 20 C 4.745804 4.806714 2.442544 4.686083 6.173133 21 C 4.908204 2.534498 3.629876 6.126944 5.435966 22 C 3.914558 4.584128 6.196348 4.756266 2.439078 23 C 5.073100 5.090639 2.798316 5.182660 6.530477 24 C 4.940821 5.567742 7.048568 5.332420 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703838 8.343150 6.608410 4.731175 27 C 5.220687 5.820221 7.063440 5.376911 4.121369 28 C 7.362931 7.831449 9.446998 7.683563 5.978548 29 C 6.583093 7.086948 8.333339 6.649060 5.506989 30 C 7.545432 8.004281 9.448414 7.706617 6.308485 31 C 8.919912 9.326057 10.747607 9.012784 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766662 1.089895 2.829639 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782921 3.749739 39 H 3.760720 3.872406 2.130288 3.644011 4.947967 40 H 5.149923 5.091997 3.427693 5.618941 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937481 6.406007 5.621946 43 H 4.948865 5.462837 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036183 7.287880 6.982681 45 H 6.358798 6.879162 8.610622 6.916183 4.862346 46 H 4.567005 5.222782 6.218415 4.615502 3.712665 47 H 8.302763 8.732963 10.430680 8.659044 6.875663 48 H 7.045928 7.519763 8.582984 6.977641 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771539 4.309843 6.820063 4.534107 4.997547 22 C 6.660714 7.300259 1.373678 8.012937 8.565513 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804684 1.470268 9.270604 9.173232 25 C 4.905291 4.346985 7.245193 5.578931 5.080774 26 C 9.131360 9.162625 2.511250 10.497060 10.527947 27 C 8.120331 7.586634 2.481812 9.422052 8.958030 28 C 10.327250 10.157320 3.780533 11.685495 11.535634 29 C 9.441345 8.755249 3.761825 10.726039 10.116307 30 C 10.472358 9.980842 4.273642 11.795678 11.354934 31 C 11.817836 11.198615 5.702537 13.126738 12.563013 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621686 5.471772 5.749703 34 H 2.893094 4.124676 4.785631 4.170444 5.119590 35 H 4.558647 3.845908 4.093757 5.577863 4.996509 36 H 3.360813 3.004090 5.346318 4.142312 3.846124 37 H 4.537176 4.632409 4.297345 5.498521 5.576798 38 H 4.024718 2.906759 4.932452 5.080703 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654019 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702266 4.801575 7.094403 4.392803 5.368604 43 H 7.579190 8.339880 2.219944 8.920466 9.591680 44 H 5.792388 4.898222 7.949048 6.362532 5.538808 45 H 9.254302 9.553969 2.745194 10.622556 10.893544 46 H 7.358420 6.627619 2.668642 8.615065 7.987278 47 H 11.258205 11.187085 4.656342 12.625292 12.564212 48 H 9.781310 8.837870 4.629392 11.011262 10.165682 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073526 8.852810 0.000000 24 C 7.808024 2.539194 9.807581 0.000000 25 C 2.089958 7.664439 5.631882 7.932301 0.000000 26 C 8.857059 3.028820 11.109146 1.403416 9.055274 27 C 7.962302 3.776224 9.767665 1.402980 7.730406 28 C 9.890763 4.412160 12.213930 2.425587 9.875002 29 C 9.095229 4.958604 11.002277 2.426154 8.670842 30 C 10.003769 5.220000 12.171357 2.803583 9.704560 31 C 11.227703 6.625272 13.442010 4.232498 10.778050 32 H 4.949317 4.213000 4.839763 5.688344 6.038051 33 H 3.201252 3.825259 6.132859 4.645056 3.870572 34 H 2.647805 4.607900 5.110944 6.047237 4.137262 35 H 6.405302 4.866564 5.734293 4.896555 6.523021 36 H 6.152437 5.780688 4.321933 6.396359 6.579980 37 H 7.008542 4.632710 5.936065 5.357771 7.591881 38 H 3.678723 5.670387 5.129835 5.621467 3.142204 39 H 4.691793 7.284381 3.373665 7.428691 4.286334 40 H 5.045813 8.512333 2.162479 9.984713 6.327349 41 H 5.781847 9.438570 2.145062 9.846776 5.547294 42 H 1.081159 6.943683 5.168465 8.197954 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471208 44 H 3.135538 8.483201 6.223117 8.494827 1.081424 45 H 9.016595 2.732668 11.352774 2.165018 9.442209 46 H 7.353349 4.039891 8.862684 2.146716 7.014136 47 H 10.746616 5.072575 13.204198 3.408813 10.791495 48 H 9.416315 5.900278 11.155541 3.409577 8.764094 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140961 8.076902 7.520170 8.393512 33 H 5.727315 4.951798 6.827958 6.189641 7.032453 34 H 7.076065 6.504531 8.294661 7.811390 8.625131 35 H 6.233222 4.686407 7.173820 5.873088 7.024596 36 H 7.689892 6.364684 8.749186 7.605067 8.717511 37 H 6.515959 5.551578 7.614032 6.803162 7.744543 38 H 6.946668 5.273926 7.800523 6.349379 7.545216 39 H 8.816275 7.031311 9.703128 8.107505 9.392809 40 H 11.152204 10.244767 12.389580 11.576172 12.589724 41 H 11.226817 9.501260 12.161814 10.581843 11.873463 42 H 9.178210 8.513887 10.292400 9.702780 10.536532 43 H 2.922018 4.322266 4.257989 5.323014 5.301396 44 H 9.616565 8.142356 10.323975 8.960496 10.027146 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793916 0.000000 33 H 8.349550 3.256749 0.000000 34 H 9.986037 2.608693 1.779507 0.000000 35 H 8.266582 3.059483 4.256103 4.744457 0.000000 36 H 9.996912 2.498633 4.714385 4.530198 1.776284 37 H 9.054047 2.475975 4.852742 4.878191 1.774342 38 H 8.712039 4.034416 2.594930 3.459951 3.484899 39 H 10.541862 4.311109 4.529481 4.582908 3.539238 40 H 13.947531 4.494091 6.149525 4.651346 6.448833 41 H 13.018723 5.798437 6.603173 6.119731 5.557033 42 H 11.806716 4.913061 3.585199 2.548466 6.840997 43 H 6.636065 5.145942 4.666823 5.390122 5.922852 44 H 11.003094 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841638 5.921441 7.089519 6.700870 46 H 4.598289 5.573128 4.474390 6.004456 3.824892 47 H 2.675034 8.954898 7.711449 9.130695 8.194667 48 H 2.675932 8.049128 6.686588 8.339457 6.087599 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156935 4.701301 2.419881 0.000000 40 H 4.946950 6.144640 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419372 7.185846 4.509527 5.359262 4.685715 43 H 6.815906 5.592985 6.665686 8.345515 9.351620 44 H 7.263751 8.337789 3.666704 4.672414 7.145978 45 H 8.002556 6.731913 7.467760 9.319651 11.188628 46 H 5.531309 4.935287 4.372092 6.015909 9.490379 47 H 9.736098 8.529805 8.827663 10.759593 13.291316 48 H 7.849265 7.213586 6.441345 8.084059 11.919401 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483949 7.607974 0.000000 44 H 5.816727 4.166479 9.292090 0.000000 45 H 11.664030 9.214875 2.259808 10.086257 0.000000 46 H 8.483755 7.969249 4.792892 7.401262 4.297257 47 H 13.212222 11.100649 4.707228 11.247398 2.453507 48 H 10.526899 10.113396 6.344824 8.934549 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886074144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3385 2815. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000542 -0.000002597 -0.000001832 2 9 0.000000356 -0.000001876 -0.000000388 3 9 -0.000000202 0.000001225 0.000000278 4 8 -0.000000246 0.000001239 0.000000519 5 7 0.000000168 -0.000000895 0.000002505 6 7 0.000000113 -0.000000209 -0.000001256 7 7 -0.000000161 0.000000403 0.000003100 8 7 0.000000112 -0.000000791 0.000004404 9 7 -0.000000348 0.000001907 -0.000000527 10 6 0.000000045 0.000000080 0.000000110 11 6 0.000000084 -0.000000287 -0.000001308 12 6 0.000000176 -0.000001104 0.000001146 13 6 -0.000000042 0.000000383 0.000000196 14 6 -0.000000101 0.000000886 -0.000002314 15 6 0.000000164 -0.000000904 -0.000001335 16 6 0.000000052 -0.000000636 -0.000000006 17 6 -0.000000350 0.000001671 0.000000424 18 6 0.000000167 -0.000001037 -0.000001334 19 6 0.000000101 -0.000000346 -0.000000040 20 6 -0.000000415 0.000001959 0.000000520 21 6 0.000000084 -0.000001390 0.000003385 22 6 0.000000509 -0.000002340 -0.000001687 23 6 -0.000000196 0.000000963 0.000000173 24 6 0.000000106 -0.000000416 -0.000001212 25 6 -0.000000245 0.000000237 0.000004505 26 6 0.000000283 -0.000001155 -0.000001452 27 6 -0.000000148 0.000000950 -0.000000816 28 6 0.000000137 -0.000000578 -0.000001252 29 6 -0.000000296 0.000001540 -0.000000620 30 6 -0.000000166 0.000000780 -0.000000845 31 6 -0.000000158 0.000001418 -0.000000713 32 1 0.000000249 -0.000001110 -0.000001653 33 1 0.000000200 -0.000001198 0.000001198 34 1 0.000000327 -0.000002040 0.000000873 35 1 -0.000000248 0.000001697 -0.000002023 36 1 -0.000000184 0.000001302 -0.000002299 37 1 -0.000000015 0.000000574 -0.000003354 38 1 -0.000000278 0.000001284 0.000001529 39 1 -0.000000449 0.000002451 0.000000673 40 1 0.000000209 -0.000001148 -0.000000275 41 1 -0.000000558 0.000002980 0.000000745 42 1 0.000000341 -0.000002459 0.000003112 43 1 0.000000621 -0.000003173 -0.000001867 44 1 -0.000000321 0.000000992 0.000005178 45 1 0.000000449 -0.000002198 -0.000001795 46 1 -0.000000261 0.000001508 -0.000000596 47 1 0.000000253 -0.000001137 -0.000001484 48 1 -0.000000462 0.000002590 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005178 RMS 0.000001399 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 0.000000023 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.68D-11 DEPred=-5.76D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-8.48797141D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12085 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71981 D7 1.40335 -0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 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-0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 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 0.000039 0.000004 NO Predicted change in Energy=-7.430987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718988 2.571734 2 9 0 -3.568842 -1.114864 1.743986 3 9 0 -7.012124 -1.112362 -1.424066 4 8 0 -0.871096 0.270598 -1.266950 5 7 0 -2.118230 2.042415 0.710872 6 7 0 1.546813 -1.022802 0.238437 7 7 0 -1.809843 2.736452 -0.406750 8 7 0 -3.471529 3.764286 0.718444 9 7 0 8.643691 0.965906 -1.664649 10 6 0 -1.558201 -0.216476 -0.142146 11 6 0 -0.888707 -1.568584 0.262966 12 6 0 -1.428074 0.804224 1.013334 13 6 0 -3.036807 -0.461682 -0.473975 14 6 0 -0.805907 -2.525836 -0.929194 15 6 0 0.475534 -1.388883 0.874219 16 6 0 -3.968700 -0.894935 0.470493 17 6 0 -3.518011 -0.261962 -1.770234 18 6 0 2.648903 -0.973445 1.062964 19 6 0 -5.305009 -1.120560 0.183596 20 6 0 -4.850701 -0.475123 -2.109710 21 6 0 -3.110320 2.667037 1.364984 22 6 0 2.401547 -1.319471 2.369131 23 6 0 -5.723653 -0.901291 -1.120638 24 6 0 3.943665 -0.566211 0.497775 25 6 0 -2.651631 3.756997 -0.358244 26 6 0 5.123764 -0.594165 1.256827 27 6 0 4.009808 -0.135924 -0.835954 28 6 0 6.332505 -0.201102 0.706610 29 6 0 5.213771 0.258852 -1.397568 30 6 0 6.385027 0.229481 -0.627704 31 6 0 7.629998 0.635330 -1.199660 32 1 0 -1.532185 -2.011902 1.029109 33 1 0 -0.368546 1.026901 1.163409 34 1 0 -1.846959 0.412236 1.940022 35 1 0 -0.149330 -2.116100 -1.698031 36 1 0 -1.796417 -2.689604 -1.361304 37 1 0 -0.407175 -3.491265 -0.606827 38 1 0 -1.060912 1.227198 -1.329416 39 1 0 -2.812359 0.062956 -2.526414 40 1 0 -5.990992 -1.455096 0.952559 41 1 0 -5.211088 -0.316735 -3.119854 42 1 0 -3.525270 2.297387 2.292389 43 1 0 3.084628 -1.357270 3.205620 44 1 0 -2.664859 4.518216 -1.126260 45 1 0 5.105337 -0.931669 2.287819 46 1 0 3.098883 -0.115117 -1.423487 47 1 0 7.238907 -0.227615 1.301975 48 1 0 5.253809 0.591387 -2.429461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617032 4.273532 6.296784 0.000000 5 N 5.082225 3.624916 6.201675 2.933677 0.000000 6 N 2.562475 5.333393 8.719365 3.128156 4.801177 7 N 5.938632 4.748934 6.550727 2.775181 1.351247 8 N 7.163064 4.986714 6.395925 4.786429 2.190048 9 N 9.353604 12.848905 15.794987 9.548445 11.073433 10 C 3.865680 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678670 2.966419 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918587 14 C 3.914540 4.095185 6.384351 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025210 4.304429 16 C 5.229349 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664072 18 C 2.538467 6.256528 9.976976 4.400742 5.651985 19 C 6.534989 2.334336 2.344971 4.868161 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664770 21 C 5.965218 3.828402 6.106286 4.205250 1.342482 22 C 1.712682 6.006515 10.151277 5.143889 5.872009 23 C 7.496052 3.590946 1.340439 4.994201 5.001891 24 C 3.979873 7.634908 11.136474 5.195808 6.602796 25 C 7.080393 5.384763 6.622728 4.018834 2.089812 26 C 4.705028 8.721803 12.439272 6.561677 7.726325 27 C 4.975406 8.065380 11.080717 4.916731 6.685110 28 C 6.079799 9.997389 13.544345 7.483937 8.743473 29 C 6.293331 9.428190 12.302579 6.086280 7.834850 30 C 6.767833 10.320450 13.487713 7.284343 8.796812 31 C 8.192769 11.710775 14.747763 8.509180 10.032845 32 H 2.768924 2.337455 6.070994 3.304350 4.108797 33 H 3.281927 3.894371 7.443696 2.594455 2.073030 34 H 3.417236 2.309837 6.349836 3.355151 2.059583 35 H 4.381170 4.954091 6.941217 2.530436 5.193519 36 H 4.784078 3.906933 5.449333 3.102888 5.175856 37 H 3.818345 4.601059 7.067702 3.847415 5.940174 38 H 5.212763 4.606600 6.395265 0.977250 2.438294 39 H 6.468851 4.493978 4.498285 2.323331 3.857473 40 H 6.936274 2.570783 2.609315 5.841025 5.223915 41 H 8.359245 5.195278 2.598547 4.755391 5.459471 42 H 5.871479 3.456313 6.131605 4.880718 2.132127 43 H 2.447494 6.816437 11.110283 6.188828 6.697116 44 H 8.014286 6.386477 7.119748 4.612986 3.131045 45 H 4.436514 8.693141 12.674526 7.056882 7.969433 46 H 4.904954 7.449224 10.160067 3.991743 6.035620 47 H 6.779534 10.853111 14.536366 8.521722 9.646681 48 H 7.116723 9.907983 12.424439 6.242500 8.143350 6 7 8 9 10 6 N 0.000000 7 N 5.080886 0.000000 8 N 6.952005 2.254707 0.000000 9 N 7.611989 10.676775 12.660514 0.000000 10 C 3.230498 2.975420 4.499768 10.382420 0.000000 11 C 2.496044 4.453128 5.942889 10.050172 1.562221 12 C 3.576093 2.428145 3.608966 10.422964 1.547223 13 C 4.672468 3.426079 4.412443 11.827499 1.535093 14 C 3.026179 5.382612 7.027509 10.100894 2.553142 15 C 1.298411 4.886944 6.492975 8.871847 2.558050 16 C 5.521873 4.314764 4.692227 12.926483 2.578010 17 C 5.501461 3.710446 4.733535 12.223985 2.548253 18 C 1.377274 5.983629 7.747546 6.865744 4.441286 19 C 6.852739 5.238438 5.244944 14.224471 3.868080 20 C 6.836807 4.739315 5.279504 13.578412 3.844315 21 C 6.047554 2.198886 1.323798 12.256807 3.604881 22 C 2.314830 6.472390 7.941182 7.775519 4.816920 23 C 7.397400 5.390799 5.497445 14.498378 4.333290 24 C 2.453698 6.695417 8.589936 5.395712 5.549986 25 C 6.389792 1.323809 1.353345 11.708167 4.126836 26 C 3.743718 7.869905 9.652202 4.833087 6.837283 27 C 2.829702 6.504084 8.578939 4.834629 5.611647 28 C 4.878240 8.727350 10.575610 3.510892 7.936238 29 C 4.214942 7.513414 9.602084 3.512208 6.903741 30 C 5.072153 8.572609 10.557398 2.592130 7.970541 31 C 6.467045 9.703299 11.692450 1.163215 9.287998 32 H 3.329220 4.968466 6.100976 10.939476 2.143845 33 H 2.953889 2.732270 4.161703 9.445742 2.160033 34 H 4.058622 3.303134 3.920168 11.106482 2.194102 35 H 2.796803 5.288854 7.173235 9.317569 2.830948 36 H 4.063814 5.509395 6.984558 11.065741 2.767572 37 H 3.259731 6.386859 7.986841 10.144138 3.502147 38 H 3.784296 1.920952 4.054826 9.713907 1.934193 39 H 5.275002 3.556064 4.966231 11.523847 2.708454 40 H 7.583887 6.074438 5.800384 15.062702 4.730982 41 H 7.579306 5.315200 5.866288 13.989914 4.713850 42 H 6.400656 3.228129 2.152204 12.865248 4.014453 43 H 3.358708 7.332369 8.683293 7.747247 5.836507 44 H 7.092493 2.103195 2.149898 11.865583 4.960895 45 H 4.107477 8.278619 9.903412 5.634070 7.128743 46 H 2.448430 5.767217 7.925147 5.654349 4.831205 47 H 5.844944 9.673950 11.445052 3.492674 8.914859 48 H 4.844080 7.654270 9.803475 3.495211 7.231040 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907369 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823901 4.489788 17 C 3.571331 3.640445 1.397044 3.631527 4.920517 18 C 3.675442 4.447955 5.911969 4.279523 2.220753 19 C 4.439678 4.407254 2.451788 4.843039 5.827833 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908207 2.534499 3.629884 6.126949 5.435963 22 C 3.914557 4.584131 6.196349 4.756261 2.439078 23 C 5.073100 5.090641 2.798316 5.182666 6.530477 24 C 4.940821 5.567716 7.048561 5.332429 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171472 6.703831 8.343149 6.608406 4.731174 27 C 5.220689 5.820163 7.063422 5.376940 4.121370 28 C 7.362930 7.831433 9.446993 7.683564 5.978547 29 C 6.583095 7.086888 8.333320 6.649089 5.506990 30 C 7.545432 8.004241 9.448402 7.706633 6.308485 31 C 8.919913 9.326013 10.747594 9.012802 7.719117 32 H 1.094335 2.818094 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146350 2.575290 34 H 2.766661 1.089895 2.829638 4.236562 3.126330 35 H 2.166094 4.185090 3.545834 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782919 3.749741 39 H 3.760718 3.872407 2.130288 3.644010 4.947968 40 H 5.149925 5.091998 3.427693 5.618949 6.467340 41 H 5.629705 5.714104 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937490 6.406014 5.621942 43 H 4.948865 5.462843 7.198157 5.796421 3.499114 44 H 6.491055 4.461080 5.036189 7.287881 6.982679 45 H 6.358794 6.879178 8.610627 6.916165 4.862344 46 H 4.567009 5.222702 6.218390 4.615547 3.712667 47 H 8.302761 8.732958 10.430679 8.659039 6.875662 48 H 7.045932 7.519687 8.582959 6.977682 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823785 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771548 4.309854 6.820042 4.534118 4.997559 22 C 6.660713 7.300262 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804680 1.470268 9.270598 9.173230 25 C 4.905297 4.346994 7.245176 5.578939 5.080785 26 C 9.131357 9.162626 2.511249 10.497058 10.527948 27 C 8.120313 7.586621 2.481812 9.422038 8.958021 28 C 10.327244 10.157319 3.780532 11.685490 11.535634 29 C 9.441327 8.755235 3.761825 10.726024 10.116297 30 C 10.472345 9.980834 4.273642 11.795667 11.354929 31 C 11.817821 11.198606 5.702537 13.126726 12.563007 32 H 2.737932 3.852547 4.308252 3.967818 4.819380 33 H 4.139408 4.492945 3.621667 5.471772 5.749705 34 H 2.893094 4.124676 4.785616 4.170444 5.119590 35 H 4.558654 3.845914 4.093758 5.577871 4.996517 36 H 3.360823 3.004090 5.346321 4.142323 3.846127 37 H 4.537181 4.632410 4.297352 5.498526 5.576800 38 H 4.024717 2.906760 4.932448 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702277 4.801585 7.094381 4.392817 5.368618 43 H 7.579189 8.339884 2.219944 8.920464 9.591683 44 H 5.792394 4.898231 7.949031 6.362540 5.538819 45 H 9.254305 9.553975 2.745193 10.622558 10.893548 46 H 7.358397 6.627600 2.668642 8.615047 7.987265 47 H 11.258202 11.187087 4.656342 12.625290 12.564214 48 H 9.781286 8.837851 4.629392 11.011243 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073539 8.852810 0.000000 24 C 7.807986 2.539193 9.807577 0.000000 25 C 2.089958 7.664444 5.631892 7.932265 0.000000 26 C 8.857047 3.028821 11.109146 1.403415 9.055265 27 C 7.962220 3.776222 9.767656 1.402980 7.730318 28 C 9.890734 4.412160 12.213928 2.425587 9.874977 29 C 9.095139 4.958602 11.002267 2.426154 8.670742 30 C 10.003705 5.219999 12.171350 2.803583 9.704492 31 C 11.227629 6.625271 13.442003 4.232498 10.777972 32 H 4.949323 4.213000 4.839759 5.688345 6.038054 33 H 3.201250 3.825264 6.132860 4.645023 3.870572 34 H 2.647806 4.607901 5.110944 6.047211 4.137263 35 H 6.405305 4.866559 5.734303 4.896562 6.523022 36 H 6.152446 5.780684 4.321941 6.396367 6.579984 37 H 7.008547 4.632703 5.936069 5.357788 7.591883 38 H 3.678723 5.670397 5.129835 5.621453 3.142203 39 H 4.691801 7.284386 3.373665 7.428689 4.286342 40 H 5.045825 8.512331 2.162479 9.984706 6.327357 41 H 5.781859 9.438572 2.145062 9.846775 5.547306 42 H 1.081159 6.943681 5.168480 8.197916 3.149534 43 H 7.613171 1.080621 9.823963 2.948922 8.471218 44 H 3.135538 8.483208 6.223127 8.494791 1.081424 45 H 9.016615 2.732670 11.352777 2.165018 9.442235 46 H 7.353241 4.039889 8.862671 2.146716 7.014016 47 H 10.746603 5.072575 13.204198 3.408813 10.791487 48 H 9.416199 5.900277 11.155527 3.409578 8.763961 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140964 8.076902 7.520174 8.393514 33 H 5.727308 4.951727 6.827938 6.189570 7.032405 34 H 7.076057 6.504479 8.294644 7.811335 8.625092 35 H 6.233216 4.686438 7.173820 5.873119 7.024612 36 H 7.689888 6.364709 8.749187 7.605093 8.717525 37 H 6.515956 5.551626 7.614038 6.803212 7.744572 38 H 6.946671 5.273880 7.800517 6.349330 7.545188 39 H 8.816278 7.031299 9.703129 8.107492 9.392803 40 H 11.152201 10.244754 12.389575 11.576158 12.589713 41 H 11.226819 9.501254 12.161815 10.581837 11.873460 42 H 9.178194 8.513809 10.292369 9.702693 10.536469 43 H 2.922020 4.322263 4.257989 5.323011 5.301394 44 H 9.616558 8.142265 10.323949 8.960391 10.027075 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349498 3.256750 0.000000 34 H 9.985995 2.608695 1.779508 0.000000 35 H 8.266600 3.059483 4.256096 4.744455 0.000000 36 H 9.996929 2.498634 4.714383 4.530201 1.776284 37 H 9.054081 2.475975 4.852737 4.878190 1.774342 38 H 8.712007 4.034416 2.594931 3.459951 3.484897 39 H 10.541854 4.311105 4.529482 4.582908 3.539241 40 H 13.947519 4.494090 6.149526 4.651346 6.448842 41 H 13.018720 5.798432 6.603175 6.119731 5.557040 42 H 11.806644 4.913068 3.585197 2.548467 6.841001 43 H 6.636063 5.145941 4.666831 5.390125 5.922845 44 H 11.003011 6.969290 4.764967 5.189423 7.118213 45 H 4.581693 6.841634 5.921460 7.089532 6.700851 46 H 4.598290 5.573134 4.474293 6.004386 3.824944 47 H 2.675034 8.954898 7.711443 9.130689 8.194660 48 H 2.675932 8.049133 6.686499 8.339388 6.087642 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946962 6.144647 6.058696 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419384 7.185852 4.509527 5.359271 4.685729 43 H 6.815901 5.592976 6.665698 8.345521 9.351617 44 H 7.263753 8.337790 3.666703 4.672422 7.145985 45 H 8.002540 6.731887 7.467780 9.319658 11.188629 46 H 5.531348 4.935358 4.372020 6.015890 9.490362 47 H 9.736093 8.529801 8.827666 10.759597 13.291314 48 H 7.849302 7.213653 6.441278 8.084040 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242435 0.000000 43 H 10.483952 7.607974 0.000000 44 H 5.816739 4.166479 9.292100 0.000000 45 H 11.664035 9.214890 2.259814 10.086284 0.000000 46 H 8.483745 7.969148 4.792889 7.401137 4.297256 47 H 13.212225 11.100633 4.707230 11.247391 2.453508 48 H 10.526890 10.113285 6.344820 8.934407 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892134334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3130 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1624 721. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000453 -0.000002862 -0.000001855 2 9 0.000000365 -0.000001849 -0.000000403 3 9 -0.000000394 0.000001206 0.000000210 4 8 -0.000000112 0.000001283 0.000000455 5 7 -0.000000457 -0.000000286 0.000002673 6 7 0.000000028 -0.000000573 -0.000001046 7 7 0.000000300 0.000000187 0.000003139 8 7 0.000000047 -0.000001062 0.000004984 9 7 -0.000000464 0.000001850 -0.000000489 10 6 -0.000000166 -0.000000005 0.000000348 11 6 0.000000096 -0.000000318 -0.000001356 12 6 0.000000201 -0.000001073 0.000001053 13 6 -0.000000258 0.000000362 0.000000071 14 6 -0.000000145 0.000000876 -0.000002348 15 6 0.000000289 -0.000000473 -0.000001443 16 6 0.000000302 -0.000000603 -0.000000153 17 6 -0.000000201 0.000001691 0.000000653 18 6 0.000000253 -0.000000931 -0.000001594 19 6 -0.000000056 -0.000000346 -0.000000155 20 6 -0.000000416 0.000001955 0.000000480 21 6 0.000000283 -0.000001706 0.000003272 22 6 0.000000498 -0.000002173 -0.000001575 23 6 0.000000031 0.000000948 0.000000394 24 6 0.000000167 -0.000000436 -0.000001198 25 6 -0.000000218 0.000000067 0.000004230 26 6 0.000000187 -0.000001101 -0.000001547 27 6 -0.000000233 0.000000878 -0.000000716 28 6 -0.000000018 -0.000000610 -0.000001158 29 6 -0.000000341 0.000001506 -0.000000572 30 6 -0.000000139 0.000000784 -0.000000875 31 6 0.000000074 0.000001498 -0.000000811 32 1 0.000000286 -0.000001164 -0.000001649 33 1 0.000000149 -0.000001199 0.000001194 34 1 0.000000329 -0.000001973 0.000000805 35 1 -0.000000274 0.000001680 -0.000001975 36 1 -0.000000155 0.000001306 -0.000002277 37 1 -0.000000020 0.000000575 -0.000003382 38 1 -0.000000261 0.000001400 0.000001428 39 1 -0.000000490 0.000002446 0.000000693 40 1 0.000000263 -0.000001158 -0.000000247 41 1 -0.000000588 0.000002989 0.000000710 42 1 0.000000363 -0.000002303 0.000002949 43 1 0.000000689 -0.000003158 -0.000001815 44 1 -0.000000342 0.000001108 0.000005088 45 1 0.000000463 -0.000002174 -0.000001778 46 1 -0.000000224 0.000001486 -0.000000613 47 1 0.000000306 -0.000001117 -0.000001455 48 1 -0.000000453 0.000002568 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005088 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000080 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -2.82D-11 DEPred=-7.43D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-8.91586220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26878 0.73122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50162 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0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.664239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718962 2.571735 2 9 0 -3.568843 -1.114879 1.743977 3 9 0 -7.012116 -1.112371 -1.424084 4 8 0 -0.871095 0.270619 -1.266940 5 7 0 -2.118249 2.042416 0.710891 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809862 2.736462 -0.406725 8 7 0 -3.471564 3.764273 0.718468 9 7 0 8.643709 0.965854 -1.664666 10 6 0 -1.558202 -0.216466 -0.142142 11 6 0 -0.888703 -1.568574 0.262963 12 6 0 -1.428085 0.804227 1.013346 13 6 0 -3.036805 -0.461677 -0.473978 14 6 0 -0.805898 -2.525819 -0.929202 15 6 0 0.475538 -1.388870 0.874218 16 6 0 -3.968699 -0.894942 0.470485 17 6 0 -3.518007 -0.261949 -1.770236 18 6 0 2.648907 -0.973434 1.062963 19 6 0 -5.305006 -1.120573 0.183583 20 6 0 -4.850695 -0.475115 -2.109717 21 6 0 -3.110349 2.667023 1.365002 22 6 0 2.401548 -1.319447 2.369133 23 6 0 -5.723648 -0.901296 -1.120651 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651661 3.756998 -0.358217 26 6 0 5.123764 -0.594132 1.256835 27 6 0 4.009824 -0.135969 -0.835971 28 6 0 6.332508 -0.201082 0.706615 29 6 0 5.213790 0.258793 -1.397589 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630013 0.635289 -1.199674 32 1 0 -1.532178 -2.011899 1.029104 33 1 0 -0.368559 1.026911 1.163426 34 1 0 -1.846971 0.412230 1.940030 35 1 0 -0.149324 -2.116076 -1.698037 36 1 0 -1.796408 -2.689588 -1.361312 37 1 0 -0.407162 -3.491248 -0.606841 38 1 0 -1.060917 1.227219 -1.329401 39 1 0 -2.812355 0.062978 -2.526411 40 1 0 -5.990989 -1.455118 0.952541 41 1 0 -5.211081 -0.316721 -3.119860 42 1 0 -3.525301 2.297362 2.292402 43 1 0 3.084628 -1.357242 3.205623 44 1 0 -2.664892 4.518223 -1.126227 45 1 0 5.105331 -0.931598 2.287840 46 1 0 3.098904 -0.115187 -1.423513 47 1 0 7.238905 -0.227569 1.301989 48 1 0 5.253836 0.591293 -2.429492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128161 4.801195 7 N 5.938617 4.748933 6.550724 2.775182 1.351247 8 N 7.163049 4.986707 6.395912 4.786428 2.190048 9 N 9.353605 12.848919 15.794992 9.548457 11.073482 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095180 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965204 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143882 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195813 6.602821 25 C 7.080378 5.384759 6.622719 4.018835 2.089812 26 C 4.705028 8.721807 12.439273 6.561675 7.726332 27 C 4.975407 8.065395 11.080723 4.916749 6.685165 28 C 6.079800 9.997395 13.544347 7.483938 8.743489 29 C 6.293331 9.428206 12.302585 6.086300 7.834909 30 C 6.767833 10.320462 13.487717 7.284353 8.796853 31 C 8.192770 11.710788 14.747767 8.509192 10.032890 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281911 3.894370 7.443694 2.594455 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449328 3.102892 5.175854 37 H 3.818358 4.601055 7.067699 3.847416 5.940174 38 H 5.212752 4.606601 6.395266 0.977250 2.438296 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456307 6.131593 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697111 44 H 8.014271 6.386473 7.119738 4.612986 3.131045 45 H 4.436514 8.693139 12.674525 7.056872 7.969419 46 H 4.904955 7.449244 10.160075 3.991774 6.035695 47 H 6.779534 10.853114 14.536367 8.521718 9.646687 48 H 7.116724 9.908003 12.424447 6.242527 8.143427 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952025 2.254707 0.000000 9 N 7.611989 10.676827 12.660581 0.000000 10 C 3.230506 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422999 1.547222 13 C 4.672473 3.426078 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100879 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692220 12.926494 2.578010 17 C 5.501464 3.710443 4.733525 12.223992 2.548253 18 C 1.377274 5.983639 7.747562 6.865744 4.441289 19 C 6.852742 5.238436 5.244933 14.224481 3.868080 20 C 6.836809 4.739312 5.279493 13.578417 3.844316 21 C 6.047574 2.198887 1.323798 12.256865 3.604879 22 C 2.314830 6.472385 7.941180 7.775520 4.816917 23 C 7.397402 5.390797 5.497433 14.498384 4.333290 24 C 2.453698 6.695440 8.589966 5.395712 5.549994 25 C 6.389811 1.323809 1.353345 11.708231 4.126834 26 C 3.743719 7.869909 9.652212 4.833087 6.837284 27 C 2.829701 6.504143 8.579006 4.834629 5.611666 28 C 4.878241 8.727365 10.575633 3.510892 7.936242 29 C 4.214941 7.513478 9.602159 3.512208 6.903760 30 C 5.072153 8.572651 10.557452 2.592130 7.970554 31 C 6.467045 9.703347 11.692512 1.163215 9.288012 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953911 2.732269 4.161703 9.445783 2.160034 34 H 4.058638 3.303134 3.920167 11.106516 2.194103 35 H 2.796798 5.288856 7.173233 9.317555 2.830948 36 H 4.063809 5.509396 6.984551 11.065727 2.767571 37 H 3.259720 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713933 1.934194 39 H 5.275005 3.556062 4.966224 11.523853 2.708455 40 H 7.583890 6.074436 5.800374 15.062711 4.730981 41 H 7.579307 5.315197 5.866276 13.989918 4.713850 42 H 6.400675 3.228130 2.152204 12.865306 4.014451 43 H 3.358708 7.332361 8.683289 7.747249 5.836504 44 H 7.092512 2.103195 2.149898 11.865652 4.960894 45 H 4.107479 8.278601 9.903396 5.634070 7.128737 46 H 2.448428 5.767300 7.925234 5.654349 4.831233 47 H 5.844945 9.673954 11.445062 3.492674 8.914860 48 H 4.844079 7.654356 9.803574 3.495211 7.231065 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171473 6.703836 8.343150 6.608409 4.731175 27 C 5.220688 5.820206 7.063435 5.376919 4.121369 28 C 7.362930 7.831445 9.446997 7.683563 5.978547 29 C 6.583094 7.086932 8.333335 6.649068 5.506990 30 C 7.545432 8.004271 9.448411 7.706622 6.308485 31 C 8.919913 9.326046 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644011 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358797 6.879167 8.610624 6.916179 4.862345 46 H 4.567006 5.222761 6.218409 4.615514 3.712666 47 H 8.302763 8.732962 10.430680 8.659043 6.875663 48 H 7.045929 7.519743 8.582978 6.977652 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309846 6.820058 4.534109 4.997550 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245189 5.578932 5.080777 26 C 9.131359 9.162626 2.511250 10.497060 10.527948 27 C 8.120326 7.586631 2.481812 9.422048 8.958028 28 C 10.327248 10.157320 3.780533 11.685493 11.535635 29 C 9.441340 8.755246 3.761825 10.726035 10.116305 30 C 10.472355 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702538 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621681 5.471771 5.749704 34 H 2.893094 4.124676 4.785627 4.170443 5.119589 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004090 5.346319 4.142315 3.846125 37 H 4.537177 4.632409 4.297347 5.498522 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094397 4.392806 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949044 6.362533 5.538810 45 H 9.254303 9.553971 2.745194 10.622557 10.893546 46 H 7.358414 6.627614 2.668642 8.615060 7.987275 47 H 11.258204 11.187086 4.656342 12.625291 12.564213 48 H 9.781304 8.837865 4.629392 11.011257 10.165679 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808015 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631883 7.932293 0.000000 26 C 8.857057 3.028821 11.109146 1.403415 9.055273 27 C 7.962281 3.776223 9.767663 1.402980 7.730384 28 C 9.890756 4.412160 12.213930 2.425587 9.874997 29 C 9.095206 4.958603 11.002275 2.426154 8.670816 30 C 10.003753 5.220000 12.171356 2.803583 9.704543 31 C 11.227684 6.625272 13.442009 4.232498 10.778031 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201251 3.825261 6.132859 4.645048 3.870572 34 H 2.647805 4.607900 5.110943 6.047230 4.137262 35 H 6.405303 4.866563 5.734296 4.896557 6.523022 36 H 6.152440 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357776 7.591881 38 H 3.678724 5.670390 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327350 41 H 5.781850 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168469 8.197945 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494819 1.081424 45 H 9.016601 2.732669 11.352775 2.165018 9.442217 46 H 7.353321 4.039890 8.862681 2.146716 7.014105 47 H 10.746613 5.072575 13.204198 3.408813 10.791495 48 H 9.416285 5.900278 11.155538 3.409578 8.764060 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520171 8.393513 33 H 5.727314 4.951779 6.827953 6.189623 7.032441 34 H 7.076063 6.504518 8.294657 7.811376 8.625121 35 H 6.233220 4.686415 7.173820 5.873097 7.024600 36 H 7.689890 6.364690 8.749186 7.605074 8.717515 37 H 6.515959 5.551591 7.614034 6.803176 7.744551 38 H 6.946670 5.273915 7.800522 6.349366 7.545209 39 H 8.816276 7.031308 9.703129 8.107502 9.392808 40 H 11.152203 10.244764 12.389579 11.576169 12.589721 41 H 11.226818 9.501259 12.161815 10.581842 11.873463 42 H 9.178206 8.513867 10.292392 9.702758 10.536516 43 H 2.922018 4.322265 4.257989 5.323013 5.301395 44 H 9.616565 8.142333 10.323970 8.960469 10.027129 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349537 3.256749 0.000000 34 H 9.986026 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996917 2.498634 4.714385 4.530198 1.776284 37 H 9.054057 2.475975 4.852741 4.878190 1.774342 38 H 8.712031 4.034417 2.594931 3.459951 3.484898 39 H 10.541861 4.311108 4.529481 4.582908 3.539239 40 H 13.947528 4.494091 6.149525 4.651345 6.448836 41 H 13.018723 5.798436 6.603174 6.119730 5.557036 42 H 11.806698 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390123 5.922850 44 H 11.003074 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841637 5.921447 7.089523 6.700865 46 H 4.598290 5.573130 4.474365 6.004438 3.824906 47 H 2.675034 8.954898 7.711448 9.130694 8.194665 48 H 2.675932 8.049129 6.686565 8.339439 6.087610 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185848 4.509528 5.359265 4.685718 43 H 6.815905 5.592983 6.665690 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002552 6.731906 7.467766 9.319653 11.188628 46 H 5.531319 4.935306 4.372073 6.015905 9.490374 47 H 9.736097 8.529805 8.827665 10.759595 13.291316 48 H 7.849275 7.213605 6.441328 8.084054 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664032 9.214879 2.259809 10.086265 0.000000 46 H 8.483753 7.969223 4.792891 7.401230 4.297257 47 H 13.212223 11.100645 4.707228 11.247398 2.453507 48 H 10.526898 10.113367 6.344823 8.934513 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887434319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3456 3180. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000554 -0.000002587 -0.000001778 2 9 0.000000357 -0.000001882 -0.000000372 3 9 -0.000000206 0.000001226 0.000000271 4 8 -0.000000253 0.000001239 0.000000532 5 7 0.000000259 -0.000000882 0.000002395 6 7 0.000000079 -0.000000190 -0.000001237 7 7 -0.000000260 0.000000406 0.000003226 8 7 0.000000050 -0.000000718 0.000004389 9 7 -0.000000341 0.000001904 -0.000000528 10 6 0.000000020 0.000000105 0.000000132 11 6 0.000000108 -0.000000306 -0.000001334 12 6 0.000000153 -0.000001092 0.000001176 13 6 -0.000000028 0.000000378 0.000000210 14 6 -0.000000099 0.000000899 -0.000002305 15 6 0.000000171 -0.000000912 -0.000001409 16 6 0.000000100 -0.000000621 -0.000000027 17 6 -0.000000365 0.000001668 0.000000406 18 6 0.000000250 -0.000001042 -0.000001303 19 6 0.000000038 -0.000000353 -0.000000081 20 6 -0.000000377 0.000001970 0.000000519 21 6 0.000000120 -0.000001457 0.000003413 22 6 0.000000480 -0.000002343 -0.000001732 23 6 -0.000000193 0.000000955 0.000000214 24 6 0.000000077 -0.000000418 -0.000001224 25 6 -0.000000153 0.000000192 0.000004435 26 6 0.000000236 -0.000001157 -0.000001461 27 6 -0.000000142 0.000000935 -0.000000768 28 6 0.000000154 -0.000000574 -0.000001249 29 6 -0.000000316 0.000001547 -0.000000641 30 6 -0.000000167 0.000000777 -0.000000831 31 6 -0.000000154 0.000001427 -0.000000722 32 1 0.000000234 -0.000001105 -0.000001654 33 1 0.000000185 -0.000001207 0.000001194 34 1 0.000000340 -0.000002042 0.000000870 35 1 -0.000000250 0.000001691 -0.000002025 36 1 -0.000000184 0.000001302 -0.000002296 37 1 -0.000000011 0.000000576 -0.000003358 38 1 -0.000000280 0.000001268 0.000001538 39 1 -0.000000460 0.000002447 0.000000674 40 1 0.000000219 -0.000001147 -0.000000266 41 1 -0.000000558 0.000002980 0.000000745 42 1 0.000000334 -0.000002469 0.000003139 43 1 0.000000613 -0.000003174 -0.000001870 44 1 -0.000000337 0.000001025 0.000005163 45 1 0.000000458 -0.000002202 -0.000001800 46 1 -0.000000257 0.000001514 -0.000000600 47 1 0.000000257 -0.000001144 -0.000001487 48 1 -0.000000456 0.000002594 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005163 RMS 0.000001400 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 0.000000027 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 6.82D-12 DEPred=-2.66D-11 R=-2.56D-01 Trust test=-2.56D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.34366745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66969 0.33031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 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D98 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00000 0.00000 0.01134 D103 0.00402 -0.00000 0.00000 0.00000 0.00000 0.00402 D104 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D105 3.13781 -0.00000 -0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D110 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 -0.00000 -0.00000 3.13288 D112 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 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 0.000008 0.000004 NO Predicted change in Energy=-3.881251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571736 2 9 0 -3.568843 -1.114875 1.743979 3 9 0 -7.012118 -1.112371 -1.424081 4 8 0 -0.871095 0.270615 -1.266941 5 7 0 -2.118247 2.042416 0.710886 6 7 0 1.546818 -1.022799 0.238436 7 7 0 -1.809860 2.736460 -0.406731 8 7 0 -3.471559 3.764275 0.718461 9 7 0 8.643706 0.965863 -1.664663 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568575 0.262965 12 6 0 -1.428083 0.804228 1.013343 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805900 -2.525822 -0.929199 15 6 0 0.475538 -1.388871 0.874219 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518008 -0.261953 -1.770235 18 6 0 2.648907 -0.973435 1.062964 19 6 0 -5.305006 -1.120570 0.183586 20 6 0 -4.850696 -0.475118 -2.109716 21 6 0 -3.110345 2.667026 1.364997 22 6 0 2.401548 -1.319450 2.369133 23 6 0 -5.723648 -0.901296 -1.120648 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651657 3.756998 -0.358224 26 6 0 5.123766 -0.594145 1.256831 27 6 0 4.009820 -0.135955 -0.835965 28 6 0 6.332509 -0.201093 0.706612 29 6 0 5.213786 0.258811 -1.397583 30 6 0 6.385038 0.229459 -0.627711 31 6 0 7.630011 0.635297 -1.199671 32 1 0 -1.532179 -2.011899 1.029106 33 1 0 -0.368557 1.026911 1.163422 34 1 0 -1.846969 0.412233 1.940028 35 1 0 -0.149325 -2.116081 -1.698034 36 1 0 -1.796409 -2.689592 -1.361309 37 1 0 -0.407164 -3.491251 -0.606836 38 1 0 -1.060916 1.227215 -1.329404 39 1 0 -2.812355 0.062972 -2.526412 40 1 0 -5.990989 -1.455114 0.952545 41 1 0 -5.211082 -0.316726 -3.119859 42 1 0 -3.525296 2.297368 2.292398 43 1 0 3.084628 -1.357244 3.205623 44 1 0 -2.664887 4.518221 -1.126236 45 1 0 5.105334 -0.931624 2.287832 46 1 0 3.098898 -0.115162 -1.423505 47 1 0 7.238908 -0.227590 1.301983 48 1 0 5.253829 0.591322 -2.429483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801193 7 N 5.938620 4.748933 6.550724 2.775182 1.351247 8 N 7.163052 4.986708 6.395914 4.786428 2.190048 9 N 9.353605 12.848917 15.794991 9.548455 11.073474 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678659 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976978 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828397 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136476 5.195812 6.602817 25 C 7.080381 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721807 12.439273 6.561676 7.726335 27 C 4.975406 8.065391 11.080721 4.916744 6.685152 28 C 6.079799 9.997395 13.544347 7.483939 8.743490 29 C 6.293331 9.428202 12.302583 6.086295 7.834896 30 C 6.767833 10.320460 13.487716 7.284352 8.796846 31 C 8.192770 11.710786 14.747767 8.509190 10.032883 32 H 2.768924 2.337454 6.070996 3.304351 4.108796 33 H 3.281915 3.894370 7.443694 2.594455 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102891 5.175855 37 H 3.818356 4.601055 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871470 3.456307 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188821 6.697112 44 H 8.014274 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693141 12.674526 7.056876 7.969429 46 H 4.904955 7.449239 10.160072 3.991765 6.035675 47 H 6.779534 10.853115 14.536367 8.521721 9.646692 48 H 7.116723 9.907998 12.424445 6.242519 8.143408 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611989 10.676818 12.660570 0.000000 10 C 3.230504 2.975420 4.499765 10.382433 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422993 1.547222 13 C 4.672472 3.426077 4.412437 11.827509 1.535093 14 C 3.026174 5.382613 7.027506 10.100882 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692221 12.926493 2.578010 17 C 5.501464 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244935 14.224479 3.868080 20 C 6.836809 4.739312 5.279495 13.578417 3.844316 21 C 6.047571 2.198887 1.323798 12.256855 3.604879 22 C 2.314830 6.472386 7.941181 7.775520 4.816918 23 C 7.397402 5.390797 5.497434 14.498383 4.333290 24 C 2.453697 6.695437 8.589962 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708221 4.126834 26 C 3.743719 7.869913 9.652216 4.833087 6.837285 27 C 2.829702 6.504128 8.578990 4.834629 5.611662 28 C 4.878240 8.727366 10.575634 3.510892 7.936242 29 C 4.214942 7.513463 9.602142 3.512208 6.903756 30 C 5.072153 8.572645 10.557443 2.592131 7.970552 31 C 6.467045 9.703340 11.692501 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953908 2.732269 4.161703 9.445776 2.160033 34 H 4.058636 3.303134 3.920167 11.106510 2.194103 35 H 2.796798 5.288856 7.173233 9.317558 2.830948 36 H 4.063810 5.509396 6.984552 11.065730 2.767571 37 H 3.259722 6.386860 7.986839 10.144118 3.502147 38 H 3.784305 1.920953 4.054827 9.713928 1.934194 39 H 5.275005 3.556063 4.966225 11.523852 2.708455 40 H 7.583890 6.074436 5.800375 15.062709 4.730981 41 H 7.579307 5.315197 5.866278 13.989917 4.713850 42 H 6.400672 3.228130 2.152204 12.865296 4.014451 43 H 3.358708 7.332362 8.683290 7.747249 5.836504 44 H 7.092509 2.103195 2.149898 11.865641 4.960894 45 H 4.107478 8.278612 9.903408 5.634070 7.128740 46 H 2.448429 5.767277 7.925210 5.654349 4.831225 47 H 5.844944 9.673959 11.445068 3.492674 8.914862 48 H 4.844079 7.654335 9.803549 3.495211 7.231059 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171472 6.703839 8.343151 6.608407 4.731174 27 C 5.220688 5.820196 7.063432 5.376925 4.121369 28 C 7.362930 7.831446 9.446997 7.683562 5.978547 29 C 6.583095 7.086922 8.333331 6.649073 5.506990 30 C 7.545432 8.004266 9.448409 7.706624 6.308485 31 C 8.919913 9.326041 10.747602 9.012792 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358796 6.879175 8.610626 6.916173 4.862345 46 H 4.567007 5.222745 6.218403 4.615525 3.712666 47 H 8.302762 8.732966 10.430681 8.659039 6.875662 48 H 7.045930 7.519729 8.582973 6.977661 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309847 6.820056 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131359 9.162627 2.511249 10.497060 10.527949 27 C 8.120323 7.586628 2.481812 9.422046 8.958026 28 C 10.327248 10.157320 3.780532 11.685494 11.535635 29 C 9.441337 8.755243 3.761825 10.726033 10.116303 30 C 10.472353 9.980840 4.273642 11.795674 11.354932 31 C 11.817830 11.198612 5.702538 13.126734 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471771 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119589 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142316 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094395 4.392808 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792389 4.898225 7.949043 6.362533 5.538811 45 H 9.254305 9.553973 2.745193 10.622558 10.893547 46 H 7.358409 6.627610 2.668642 8.615057 7.987272 47 H 11.258205 11.187088 4.656342 12.625292 12.564214 48 H 9.781299 8.837862 4.629392 11.011253 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808011 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932289 0.000000 26 C 8.857060 3.028821 11.109147 1.403415 9.055277 27 C 7.962266 3.776223 9.767661 1.402980 7.730368 28 C 9.890756 4.412160 12.213930 2.425587 9.874998 29 C 9.095191 4.958603 11.002273 2.426154 8.670799 30 C 10.003745 5.219999 12.171355 2.803583 9.704535 31 C 11.227675 6.625272 13.442008 4.232498 10.778021 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645044 3.870572 34 H 2.647805 4.607901 5.110943 6.047228 4.137262 35 H 6.405303 4.866562 5.734297 4.896557 6.523021 36 H 6.152441 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357778 7.591881 38 H 3.678724 5.670392 5.129835 5.621463 3.142204 39 H 4.691797 7.284383 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984710 6.327350 41 H 5.781852 9.438571 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197940 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471213 44 H 3.135537 8.483205 6.223119 8.494815 1.081424 45 H 9.016612 2.732669 11.352776 2.165018 9.442229 46 H 7.353299 4.039890 8.862678 2.146716 7.014081 47 H 10.746618 5.072575 13.204199 3.408813 10.791501 48 H 9.416264 5.900277 11.155535 3.409578 8.764035 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727317 4.951767 6.827954 6.189611 7.032435 34 H 7.076065 6.504509 8.294658 7.811366 8.625116 35 H 6.233218 4.686422 7.173818 5.873103 7.024603 36 H 7.689888 6.364696 8.749185 7.605079 8.717517 37 H 6.515955 5.551600 7.614032 6.803185 7.744555 38 H 6.946672 5.273906 7.800523 6.349358 7.545205 39 H 8.816277 7.031306 9.703129 8.107500 9.392807 40 H 11.152203 10.244762 12.389579 11.576166 12.589720 41 H 11.226819 9.501257 12.161815 10.581841 11.873463 42 H 9.178209 8.513853 10.292392 9.702743 10.536508 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616569 8.142317 10.323972 8.960451 10.027121 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349531 3.256750 0.000000 34 H 9.986021 2.608694 1.779508 0.000000 35 H 8.266590 3.059483 4.256101 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054062 2.475975 4.852741 4.878191 1.774342 38 H 8.712027 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311107 4.529481 4.582908 3.539239 40 H 13.947526 4.494091 6.149525 4.651345 6.448837 41 H 13.018723 5.798435 6.603174 6.119730 5.557036 42 H 11.806689 4.913064 3.585198 2.548466 6.840999 43 H 6.636064 5.145942 4.666827 5.390123 5.922849 44 H 11.003064 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921456 7.089530 6.700859 46 H 4.598290 5.573131 4.474346 6.004424 3.824918 47 H 2.675034 8.954897 7.711452 9.130697 8.194661 48 H 2.675932 8.049131 6.686548 8.339426 6.087620 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665692 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002546 6.731897 7.467773 9.319655 11.188629 46 H 5.531328 4.935322 4.372058 6.015900 9.490371 47 H 9.736094 8.529800 8.827669 10.759597 13.291316 48 H 7.849283 7.213618 6.441315 8.084051 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292094 0.000000 45 H 11.664033 9.214889 2.259811 10.086278 0.000000 46 H 8.483751 7.969202 4.792890 7.401205 4.297257 47 H 13.212224 11.100649 4.707229 11.247405 2.453507 48 H 10.526896 10.113347 6.344822 8.934486 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888235582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2890 1266. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000532 -0.000002598 -0.000001777 2 9 0.000000356 -0.000001883 -0.000000372 3 9 -0.000000234 0.000001221 0.000000260 4 8 -0.000000237 0.000001231 0.000000524 5 7 0.000000041 -0.000000791 0.000002587 6 7 0.000000056 -0.000000226 -0.000001230 7 7 -0.000000130 0.000000330 0.000003184 8 7 0.000000034 -0.000000879 0.000004560 9 7 -0.000000321 0.000001902 -0.000000538 10 6 -0.000000031 0.000000072 0.000000166 11 6 0.000000094 -0.000000315 -0.000001332 12 6 0.000000164 -0.000001092 0.000001161 13 6 -0.000000076 0.000000372 0.000000196 14 6 -0.000000100 0.000000898 -0.000002306 15 6 0.000000200 -0.000000886 -0.000001419 16 6 0.000000117 -0.000000601 -0.000000097 17 6 -0.000000321 0.000001667 0.000000477 18 6 0.000000235 -0.000001017 -0.000001378 19 6 0.000000059 -0.000000354 -0.000000073 20 6 -0.000000372 0.000001975 0.000000506 21 6 0.000000191 -0.000001482 0.000003339 22 6 0.000000464 -0.000002351 -0.000001676 23 6 -0.000000171 0.000000946 0.000000259 24 6 0.000000117 -0.000000414 -0.000001212 25 6 -0.000000185 0.000000301 0.000004348 26 6 0.000000268 -0.000001140 -0.000001463 27 6 -0.000000135 0.000000938 -0.000000798 28 6 0.000000144 -0.000000540 -0.000001337 29 6 -0.000000211 0.000001535 -0.000000593 30 6 -0.000000100 0.000000795 -0.000000864 31 6 -0.000000333 0.000001374 -0.000000640 32 1 0.000000248 -0.000001102 -0.000001659 33 1 0.000000192 -0.000001206 0.000001193 34 1 0.000000353 -0.000002030 0.000000844 35 1 -0.000000252 0.000001688 -0.000002021 36 1 -0.000000175 0.000001303 -0.000002293 37 1 -0.000000012 0.000000580 -0.000003360 38 1 -0.000000281 0.000001295 0.000001526 39 1 -0.000000468 0.000002452 0.000000670 40 1 0.000000223 -0.000001149 -0.000000272 41 1 -0.000000567 0.000002983 0.000000732 42 1 0.000000372 -0.000002427 0.000003041 43 1 0.000000634 -0.000003171 -0.000001849 44 1 -0.000000332 0.000001044 0.000005141 45 1 0.000000449 -0.000002187 -0.000001791 46 1 -0.000000265 0.000001500 -0.000000604 47 1 0.000000235 -0.000001133 -0.000001483 48 1 -0.000000468 0.000002571 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001398 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 0.000000010 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= -4.41D-11 DEPred=-3.88D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-8.27296455D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11229 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98498 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 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=-3.984817D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718961 2.571736 2 9 0 -3.568843 -1.114879 1.743977 3 9 0 -7.012116 -1.112372 -1.424084 4 8 0 -0.871095 0.270620 -1.266940 5 7 0 -2.118251 2.042416 0.710891 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809864 2.736463 -0.406725 8 7 0 -3.471567 3.764272 0.718468 9 7 0 8.643710 0.965851 -1.664666 10 6 0 -1.558202 -0.216466 -0.142142 11 6 0 -0.888702 -1.568573 0.262963 12 6 0 -1.428085 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473978 14 6 0 -0.805898 -2.525818 -0.929202 15 6 0 0.475538 -1.388869 0.874218 16 6 0 -3.968698 -0.894943 0.470485 17 6 0 -3.518007 -0.261949 -1.770236 18 6 0 2.648908 -0.973433 1.062963 19 6 0 -5.305006 -1.120573 0.183583 20 6 0 -4.850696 -0.475116 -2.109717 21 6 0 -3.110351 2.667022 1.365002 22 6 0 2.401548 -1.319445 2.369133 23 6 0 -5.723647 -0.901296 -1.120650 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651664 3.756998 -0.358217 26 6 0 5.123765 -0.594133 1.256834 27 6 0 4.009825 -0.135969 -0.835970 28 6 0 6.332509 -0.201084 0.706615 29 6 0 5.213791 0.258794 -1.397589 30 6 0 6.385041 0.229453 -0.627713 31 6 0 7.630015 0.635287 -1.199674 32 1 0 -1.532178 -2.011898 1.029104 33 1 0 -0.368560 1.026912 1.163425 34 1 0 -1.846971 0.412231 1.940030 35 1 0 -0.149323 -2.116074 -1.698037 36 1 0 -1.796407 -2.689588 -1.361313 37 1 0 -0.407161 -3.491247 -0.606841 38 1 0 -1.060918 1.227220 -1.329401 39 1 0 -2.812355 0.062978 -2.526411 40 1 0 -5.990988 -1.455119 0.952542 41 1 0 -5.211081 -0.316722 -3.119860 42 1 0 -3.525302 2.297362 2.292402 43 1 0 3.084628 -1.357240 3.205624 44 1 0 -2.664895 4.518223 -1.126227 45 1 0 5.105331 -0.931600 2.287839 46 1 0 3.098905 -0.115185 -1.423513 47 1 0 7.238906 -0.227573 1.301988 48 1 0 5.253836 0.591294 -2.429492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082210 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719368 3.128161 4.801197 7 N 5.938617 4.748932 6.550723 2.775182 1.351247 8 N 7.163049 4.986706 6.395911 4.786428 2.190048 9 N 9.353605 12.848920 15.794993 9.548459 11.073485 10 C 3.865672 2.899528 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678656 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419783 2.918584 14 C 3.914548 4.095180 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256533 9.976978 4.400743 5.651999 19 C 6.534988 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135652 4.664767 21 C 5.965204 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143882 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195814 6.602822 25 C 7.080377 5.384758 6.622717 4.018834 2.089811 26 C 4.705028 8.721807 12.439273 6.561675 7.726334 27 C 4.975407 8.065395 11.080723 4.916750 6.685166 28 C 6.079800 9.997395 13.544347 7.483939 8.743492 29 C 6.293331 9.428206 12.302586 6.086300 7.834911 30 C 6.767833 10.320462 13.487718 7.284354 8.796855 31 C 8.192770 11.710788 14.747768 8.509194 10.032893 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281911 3.894370 7.443694 2.594454 2.073030 34 H 3.417223 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449328 3.102892 5.175854 37 H 3.818359 4.601055 7.067699 3.847416 5.940174 38 H 5.212752 4.606600 6.395266 0.977250 2.438296 39 H 6.468847 4.493978 4.498285 2.323333 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223910 41 H 8.359243 5.195278 2.598547 4.755393 5.459467 42 H 5.871466 3.456306 6.131592 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188820 6.697111 44 H 8.014271 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693139 12.674525 7.056873 7.969421 46 H 4.904955 7.449244 10.160075 3.991774 6.035696 47 H 6.779534 10.853114 14.536367 8.521720 9.646690 48 H 7.116724 9.908004 12.424448 6.242527 8.143428 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952026 2.254708 0.000000 9 N 7.611989 10.676830 12.660585 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.423000 1.547222 13 C 4.672473 3.426077 4.412435 11.827511 1.535093 14 C 3.026173 5.382613 7.027505 10.100879 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692218 12.926495 2.578009 17 C 5.501465 3.710443 4.733525 12.223993 2.548253 18 C 1.377274 5.983641 7.747563 6.865744 4.441290 19 C 6.852742 5.238435 5.244932 14.224481 3.868080 20 C 6.836810 4.739312 5.279492 13.578419 3.844316 21 C 6.047575 2.198887 1.323798 12.256868 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390796 5.497431 14.498385 4.333290 24 C 2.453698 6.695442 8.589968 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708236 4.126834 26 C 3.743719 7.869912 9.652215 4.833087 6.837284 27 C 2.829701 6.504144 8.579008 4.834629 5.611667 28 C 4.878241 8.727368 10.575637 3.510892 7.936243 29 C 4.214941 7.513480 9.602162 3.512208 6.903761 30 C 5.072153 8.572654 10.557455 2.592130 7.970555 31 C 6.467045 9.703351 11.692515 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953912 2.732269 4.161703 9.445784 2.160034 34 H 4.058638 3.303134 3.920167 11.106517 2.194103 35 H 2.796797 5.288856 7.173233 9.317554 2.830948 36 H 4.063809 5.509396 6.984551 11.065727 2.767571 37 H 3.259720 6.386861 7.986838 10.144111 3.502147 38 H 3.784307 1.920954 4.054827 9.713935 1.934194 39 H 5.275006 3.556062 4.966223 11.523854 2.708455 40 H 7.583890 6.074435 5.800372 15.062711 4.730981 41 H 7.579308 5.315197 5.866275 13.989919 4.713850 42 H 6.400676 3.228130 2.152204 12.865309 4.014450 43 H 3.358708 7.332361 8.683289 7.747249 5.836503 44 H 7.092514 2.103195 2.149898 11.865657 4.960894 45 H 4.107479 8.278604 9.903399 5.634070 7.128738 46 H 2.448428 5.767301 7.925236 5.654349 4.831233 47 H 5.844945 9.673957 11.445066 3.492674 8.914861 48 H 4.844079 7.654358 9.803576 3.495211 7.231066 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567737 7.048567 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703838 8.343151 6.608408 4.731175 27 C 5.220688 5.820207 7.063436 5.376919 4.121369 28 C 7.362930 7.831447 9.446997 7.683563 5.978547 29 C 6.583094 7.086933 8.333335 6.649068 5.506990 30 C 7.545432 8.004273 9.448412 7.706621 6.308485 31 C 8.919913 9.326048 10.747605 9.012788 7.719117 32 H 1.094335 2.818094 2.631795 2.150943 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462838 7.198156 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358797 6.879169 8.610624 6.916178 4.862345 46 H 4.567007 5.222761 6.218409 4.615515 3.712666 47 H 8.302763 8.732964 10.430681 8.659042 6.875663 48 H 7.045929 7.519744 8.582979 6.977652 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823787 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820059 4.534108 4.997549 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919243 7.804684 1.470268 9.270603 9.173233 25 C 4.905291 4.346986 7.245191 5.578931 5.080776 26 C 9.131359 9.162627 2.511250 10.497060 10.527948 27 C 8.120326 7.586632 2.481812 9.422049 8.958029 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441341 8.755247 3.761825 10.726036 10.116306 30 C 10.472355 9.980842 4.273642 11.795676 11.354934 31 C 11.817833 11.198614 5.702538 13.126736 12.563013 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492944 3.621683 5.471771 5.749703 34 H 2.893094 4.124676 4.785628 4.170443 5.119589 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702268 4.801578 7.094398 4.392805 5.368608 43 H 7.579189 8.339882 2.219944 8.920465 9.591681 44 H 5.792387 4.898223 7.949046 6.362531 5.538809 45 H 9.254303 9.553971 2.745194 10.622557 10.893546 46 H 7.358414 6.627615 2.668642 8.615061 7.987276 47 H 11.258204 11.187087 4.656342 12.625292 12.564214 48 H 9.781304 8.837866 4.629392 11.011258 10.165680 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808017 2.539194 9.807581 0.000000 25 C 2.089958 7.664441 5.631882 7.932295 0.000000 26 C 8.857059 3.028821 11.109147 1.403415 9.055276 27 C 7.962282 3.776223 9.767664 1.402980 7.730386 28 C 9.890759 4.412160 12.213931 2.425587 9.875001 29 C 9.095208 4.958603 11.002276 2.426154 8.670819 30 C 10.003755 5.219999 12.171356 2.803583 9.704547 31 C 11.227687 6.625272 13.442010 4.232498 10.778035 32 H 4.949319 4.213000 4.839762 5.688344 6.038052 33 H 3.201251 3.825261 6.132859 4.645049 3.870572 34 H 2.647805 4.607900 5.110943 6.047231 4.137262 35 H 6.405303 4.866563 5.734296 4.896556 6.523021 36 H 6.152439 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357776 7.591881 38 H 3.678724 5.670390 5.129835 5.621465 3.142204 39 H 4.691795 7.284383 3.373665 7.428692 4.286336 40 H 5.045814 8.512332 2.162479 9.984711 6.327348 41 H 5.781849 9.438571 2.145062 9.846777 5.547295 42 H 1.081159 6.943683 5.168468 8.197946 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223117 8.494822 1.081424 45 H 9.016604 2.732669 11.352775 2.165018 9.442221 46 H 7.353322 4.039890 8.862682 2.146716 7.014107 47 H 10.746616 5.072575 13.204199 3.408813 10.791499 48 H 9.416287 5.900278 11.155539 3.409578 8.764063 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520171 8.393513 33 H 5.727316 4.951780 6.827955 6.189624 7.032442 34 H 7.076064 6.504518 8.294658 7.811376 8.625122 35 H 6.233220 4.686416 7.173820 5.873097 7.024600 36 H 7.689890 6.364691 8.749186 7.605074 8.717515 37 H 6.515957 5.551591 7.614033 6.803175 7.744550 38 H 6.946671 5.273916 7.800524 6.349368 7.545211 39 H 8.816277 7.031309 9.703130 8.107503 9.392809 40 H 11.152203 10.244764 12.389579 11.576169 12.589721 41 H 11.226819 9.501260 12.161816 10.581843 11.873464 42 H 9.178208 8.513868 10.292395 9.702759 10.536518 43 H 2.922018 4.322265 4.257989 5.323013 5.301395 44 H 9.616568 8.142336 10.323974 8.960473 10.027133 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349539 3.256750 0.000000 34 H 9.986028 2.608694 1.779508 0.000000 35 H 8.266586 3.059483 4.256101 4.744456 0.000000 36 H 9.996917 2.498634 4.714385 4.530198 1.776284 37 H 9.054056 2.475975 4.852741 4.878191 1.774342 38 H 8.712033 4.034417 2.594931 3.459952 3.484898 39 H 10.541862 4.311108 4.529481 4.582908 3.539239 40 H 13.947528 4.494091 6.149524 4.651345 6.448836 41 H 13.018724 5.798435 6.603174 6.119730 5.557036 42 H 11.806700 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922850 44 H 11.003079 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921449 7.089524 6.700864 46 H 4.598290 5.573130 4.474365 6.004438 3.824906 47 H 2.675034 8.954898 7.711450 9.130695 8.194664 48 H 2.675932 8.049129 6.686566 8.339439 6.087610 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592984 6.665690 8.345517 9.351618 44 H 7.263750 8.337789 3.666704 4.672415 7.145977 45 H 8.002551 6.731905 7.467768 9.319654 11.188628 46 H 5.531320 4.935306 4.372074 6.015906 9.490375 47 H 9.736096 8.529803 8.827667 10.759596 13.291316 48 H 7.849275 7.213604 6.441329 8.084056 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607973 0.000000 44 H 5.816728 4.166479 9.292093 0.000000 45 H 11.664033 9.214882 2.259810 10.086269 0.000000 46 H 8.483754 7.969223 4.792891 7.401232 4.297257 47 H 13.212224 11.100648 4.707228 11.247403 2.453507 48 H 10.526899 10.113368 6.344823 8.934516 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887234687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2436 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3490 1389. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000497 -0.000002550 -0.000001736 2 9 0.000000345 -0.000001884 -0.000000382 3 9 -0.000000238 0.000001219 0.000000260 4 8 -0.000000252 0.000001209 0.000000534 5 7 -0.000000041 -0.000000841 0.000002742 6 7 0.000000071 -0.000000143 -0.000001225 7 7 -0.000000139 0.000000276 0.000003145 8 7 0.000000014 -0.000000958 0.000004610 9 7 -0.000000342 0.000001897 -0.000000527 10 6 -0.000000049 0.000000077 0.000000153 11 6 0.000000085 -0.000000323 -0.000001331 12 6 0.000000172 -0.000001084 0.000001182 13 6 -0.000000090 0.000000361 0.000000205 14 6 -0.000000090 0.000000910 -0.000002308 15 6 0.000000249 -0.000000966 -0.000001434 16 6 0.000000111 -0.000000582 -0.000000137 17 6 -0.000000286 0.000001654 0.000000518 18 6 0.000000204 -0.000001023 -0.000001463 19 6 0.000000116 -0.000000356 -0.000000025 20 6 -0.000000353 0.000001986 0.000000485 21 6 0.000000256 -0.000001464 0.000003285 22 6 0.000000472 -0.000002391 -0.000001681 23 6 -0.000000209 0.000000943 0.000000262 24 6 0.000000131 -0.000000408 -0.000001189 25 6 -0.000000189 0.000000449 0.000004312 26 6 0.000000219 -0.000001167 -0.000001447 27 6 -0.000000166 0.000000933 -0.000000774 28 6 0.000000148 -0.000000575 -0.000001246 29 6 -0.000000299 0.000001548 -0.000000655 30 6 -0.000000155 0.000000782 -0.000000837 31 6 -0.000000158 0.000001431 -0.000000719 32 1 0.000000247 -0.000001085 -0.000001663 33 1 0.000000200 -0.000001208 0.000001194 34 1 0.000000370 -0.000002028 0.000000825 35 1 -0.000000256 0.000001682 -0.000002021 36 1 -0.000000169 0.000001303 -0.000002292 37 1 -0.000000012 0.000000582 -0.000003356 38 1 -0.000000283 0.000001284 0.000001535 39 1 -0.000000472 0.000002450 0.000000660 40 1 0.000000208 -0.000001146 -0.000000281 41 1 -0.000000572 0.000002982 0.000000721 42 1 0.000000405 -0.000002421 0.000002988 43 1 0.000000637 -0.000003177 -0.000001835 44 1 -0.000000328 0.000001053 0.000005123 45 1 0.000000454 -0.000002200 -0.000001812 46 1 -0.000000261 0.000001516 -0.000000594 47 1 0.000000261 -0.000001146 -0.000001483 48 1 -0.000000462 0.000002597 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005123 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000028 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.48812133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -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 0.000330 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.388939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718993 2.571736 2 9 0 -3.568841 -1.114852 1.743991 3 9 0 -7.012127 -1.112363 -1.424056 4 8 0 -0.871097 0.270586 -1.266957 5 7 0 -2.118223 2.042417 0.710860 6 7 0 1.546811 -1.022803 0.238439 7 7 0 -1.809839 2.736446 -0.406768 8 7 0 -3.471517 3.764291 0.718429 9 7 0 8.643685 0.965928 -1.664639 10 6 0 -1.558201 -0.216480 -0.142149 11 6 0 -0.888709 -1.568588 0.262969 12 6 0 -1.428068 0.804226 1.013326 13 6 0 -3.036807 -0.461685 -0.473974 14 6 0 -0.805909 -2.525845 -0.929187 15 6 0 0.475533 -1.388886 0.874222 16 6 0 -3.968700 -0.894930 0.470498 17 6 0 -3.518012 -0.261972 -1.770233 18 6 0 2.648901 -0.973448 1.062965 19 6 0 -5.305010 -1.120554 0.183604 20 6 0 -4.850704 -0.475133 -2.109707 21 6 0 -3.110309 2.667045 1.364973 22 6 0 2.401546 -1.319477 2.369132 23 6 0 -5.723655 -0.901293 -1.120631 24 6 0 3.943662 -0.566211 0.497777 25 6 0 -2.651623 3.756995 -0.358263 26 6 0 5.123768 -0.594203 1.256817 27 6 0 4.009798 -0.135882 -0.835938 28 6 0 6.332508 -0.201134 0.706603 29 6 0 5.213760 0.258900 -1.397551 30 6 0 6.385023 0.229492 -0.627698 31 6 0 7.629992 0.635347 -1.199652 32 1 0 -1.532188 -2.011901 1.029114 33 1 0 -0.368540 1.026901 1.163397 34 1 0 -1.846952 0.412243 1.940017 35 1 0 -0.149332 -2.116113 -1.698025 36 1 0 -1.796420 -2.689613 -1.361297 37 1 0 -0.407179 -3.491273 -0.606816 38 1 0 -1.060912 1.227187 -1.329427 39 1 0 -2.812361 0.062939 -2.526417 40 1 0 -5.990993 -1.455084 0.952570 41 1 0 -5.211092 -0.316751 -3.119851 42 1 0 -3.525256 2.297401 2.292381 43 1 0 3.084628 -1.357274 3.205621 44 1 0 -2.664852 4.518210 -1.126283 45 1 0 5.105347 -0.931743 2.287798 46 1 0 3.098868 -0.115047 -1.423463 47 1 0 7.238915 -0.227677 1.301958 48 1 0 5.253793 0.591468 -2.429433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617036 4.273532 6.296783 0.000000 5 N 5.082231 3.624914 6.201677 2.933678 0.000000 6 N 2.562475 5.333390 8.719365 3.128154 4.801170 7 N 5.938639 4.748932 6.550726 2.775181 1.351247 8 N 7.163069 4.986712 6.395930 4.786430 2.190048 9 N 9.353603 12.848899 15.794987 9.548442 11.073414 10 C 3.865683 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678675 2.966419 6.387163 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419781 2.918587 14 C 3.914537 4.095189 6.384353 2.817510 5.028015 15 C 1.750722 4.145908 7.837321 3.025212 4.304428 16 C 5.229349 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664075 18 C 2.538467 6.256526 9.976975 4.400744 5.651982 19 C 6.534989 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135649 4.664772 21 C 5.965222 3.828401 6.106291 4.205251 1.342482 22 C 1.712682 6.006513 10.151277 5.143893 5.872011 23 C 7.496051 3.590946 1.340439 4.994200 5.001892 24 C 3.979873 7.634905 11.136474 5.195808 6.602787 25 C 7.080399 5.384761 6.622730 4.018836 2.089813 26 C 4.705028 8.721804 12.439273 6.561684 7.726336 27 C 4.975406 8.065370 11.080714 4.916720 6.685075 28 C 6.079799 9.997389 13.544347 7.483942 8.743478 29 C 6.293330 9.428180 12.302576 6.086270 7.834814 30 C 6.767832 10.320445 13.487712 7.284340 8.796796 31 C 8.192769 11.710769 14.747763 8.509178 10.032827 32 H 2.768923 2.337457 6.070992 3.304350 4.108797 33 H 3.281934 3.894371 7.443696 2.594455 2.073030 34 H 3.417238 2.309837 6.349838 3.355151 2.059583 35 H 4.381168 4.954094 6.941220 2.530435 5.193518 36 H 4.784075 3.906938 5.449336 3.102886 5.175857 37 H 3.818340 4.601063 7.067703 3.847414 5.940174 38 H 5.212769 4.606599 6.395264 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323330 3.857476 40 H 6.936273 2.570783 2.609315 5.841024 5.223914 41 H 8.359245 5.195278 2.598547 4.755390 5.459474 42 H 5.871482 3.456313 6.131612 4.880719 2.132127 43 H 2.447494 6.816435 11.110281 6.188832 6.697118 44 H 8.014293 6.386475 7.119749 4.612987 3.131046 45 H 4.436513 8.693146 12.674528 7.056894 7.969462 46 H 4.904954 7.449210 10.160062 3.991720 6.035564 47 H 6.779533 10.853114 14.536369 8.521730 9.646697 48 H 7.116723 9.907970 12.424436 6.242483 8.143299 6 7 8 9 10 6 N 0.000000 7 N 5.080880 0.000000 8 N 6.951998 2.254707 0.000000 9 N 7.611990 10.676758 12.660489 0.000000 10 C 3.230495 2.975420 4.499769 10.382415 0.000000 11 C 2.496044 4.453128 5.942890 10.050173 1.562221 12 C 3.576086 2.428145 3.608966 10.422949 1.547223 13 C 4.672466 3.426078 4.412445 11.827496 1.535093 14 C 3.026182 5.382611 7.027511 10.100901 2.553142 15 C 1.298411 4.886945 6.492974 8.871848 2.558050 16 C 5.521871 4.314762 4.692228 12.926479 2.578010 17 C 5.501460 3.710446 4.733540 12.223984 2.548252 18 C 1.377274 5.983627 7.747541 6.865744 4.441284 19 C 6.852737 5.238436 5.244945 14.224469 3.868080 20 C 6.836806 4.739315 5.279510 13.578412 3.844315 21 C 6.047546 2.198886 1.323798 12.256783 3.604882 22 C 2.314830 6.472395 7.941183 7.775518 4.816921 23 C 7.397399 5.390798 5.497449 14.498377 4.333290 24 C 2.453698 6.695411 8.589925 5.395712 5.549983 25 C 6.389786 1.323810 1.353345 11.708145 4.126837 26 C 3.743717 7.869920 9.652215 4.833087 6.837287 27 C 2.829704 6.504048 8.578898 4.834629 5.611636 28 C 4.878239 8.727359 10.575615 3.510892 7.936240 29 C 4.214944 7.513377 9.602040 3.512209 6.903729 30 C 5.072153 8.572595 10.557378 2.592131 7.970536 31 C 6.467045 9.703283 11.692426 1.163215 9.287993 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953879 2.732271 4.161702 9.445724 2.160033 34 H 4.058614 3.303134 3.920168 11.106466 2.194102 35 H 2.796805 5.288853 7.173236 9.317577 2.830948 36 H 4.063816 5.509394 6.984561 11.065748 2.767572 37 H 3.259736 6.386859 7.986843 10.144150 3.502147 38 H 3.784294 1.920952 4.054827 9.713899 1.934193 39 H 5.275001 3.556066 4.966238 11.523847 2.708454 40 H 7.583886 6.074436 5.800385 15.062698 4.730982 41 H 7.579305 5.315201 5.866295 13.989916 4.713849 42 H 6.400647 3.228129 2.152204 12.865222 4.014454 43 H 3.358708 7.332374 8.683294 7.747245 5.836509 44 H 7.092488 2.103195 2.149898 11.865561 4.960896 45 H 4.107474 8.278653 9.903446 5.634070 7.128752 46 H 2.448433 5.767156 7.925082 5.654350 4.831185 47 H 5.844943 9.673972 11.445072 3.492673 8.914865 48 H 4.844082 7.654215 9.803411 3.495211 7.231024 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907368 3.874773 2.487378 0.000000 16 C 3.159625 3.104287 1.395763 3.823904 4.489787 17 C 3.571329 3.640446 1.397044 3.631526 4.920517 18 C 3.675442 4.447951 5.911968 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843042 5.827832 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629887 6.126951 5.435961 22 C 3.914557 4.584133 6.196350 4.756259 2.439078 23 C 5.073099 5.090642 2.798316 5.182668 6.530476 24 C 4.940821 5.567709 7.048559 5.332431 3.584192 25 C 5.644078 3.478101 4.237807 6.573179 6.146398 26 C 6.171470 6.703838 8.343152 6.608398 4.731172 27 C 5.220691 5.820135 7.063414 5.376956 4.121371 28 C 7.362929 7.831435 9.446995 7.683560 5.978546 29 C 6.583097 7.086861 8.333313 6.649105 5.506991 30 C 7.545433 8.004228 9.448399 7.706639 6.308485 31 C 8.919914 9.325999 10.747591 9.012809 7.719117 32 H 1.094335 2.818095 2.631791 2.150944 2.107862 33 H 2.796052 1.093026 3.466486 4.146348 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126327 35 H 2.166094 4.185089 3.545836 1.090911 2.745135 36 H 2.172297 4.240451 2.699920 1.093000 3.442557 37 H 2.164513 4.703019 4.013851 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749743 39 H 3.760717 3.872409 2.130288 3.644007 4.947968 40 H 5.149925 5.091999 3.427693 5.618952 6.467339 41 H 5.629703 5.714106 3.427708 5.393027 7.031344 42 H 5.100564 2.874673 3.937493 6.406016 5.621939 43 H 4.948865 5.462844 7.198158 5.796419 3.499114 44 H 6.491056 4.461080 5.036190 7.287881 6.982680 45 H 6.358790 6.879199 8.610634 6.916148 4.862340 46 H 4.567013 5.222658 6.218376 4.615576 3.712669 47 H 8.302760 8.732968 10.430684 8.659029 6.875661 48 H 7.045935 7.519649 8.582948 6.977705 6.137403 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003725 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771549 4.309859 6.820036 4.534121 4.997565 22 C 6.660712 7.300263 1.373678 8.012934 8.565515 23 C 2.368882 2.386540 8.652919 1.387217 1.386336 24 C 7.919235 7.804680 1.470268 9.270596 9.173230 25 C 4.905297 4.346997 7.245173 5.578939 5.080789 26 C 9.131359 9.162630 2.511249 10.497059 10.527951 27 C 8.120306 7.586616 2.481812 9.422033 8.958017 28 C 10.327245 10.157321 3.780532 11.685491 11.535636 29 C 9.441319 8.755230 3.761825 10.726019 10.116294 30 C 10.472341 9.980833 4.273641 11.795665 11.354928 31 C 11.817818 11.198605 5.702537 13.126724 12.563007 32 H 2.737931 3.852544 4.308252 3.967817 4.819377 33 H 4.139408 4.492946 3.621662 5.471773 5.749705 34 H 2.893095 4.124677 4.785609 4.170445 5.119592 35 H 4.558657 3.845915 4.093759 5.577875 4.996519 36 H 3.360827 3.004089 5.346321 4.142327 3.846127 37 H 4.537183 4.632408 4.297353 5.498529 5.576799 38 H 4.024716 2.906759 4.932449 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867579 2.148956 40 H 2.153099 3.866886 8.654012 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702279 4.801591 7.094373 4.392821 5.368625 43 H 7.579189 8.339885 2.219944 8.920463 9.591683 44 H 5.792393 4.898234 7.949030 6.362539 5.538822 45 H 9.254310 9.553980 2.745192 10.622561 10.893552 46 H 7.358385 6.627590 2.668642 8.615038 7.987258 47 H 11.258206 11.187092 4.656342 12.625292 12.564218 48 H 9.781276 8.837843 4.629392 11.011235 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073543 8.852809 0.000000 24 C 7.807975 2.539193 9.807577 0.000000 25 C 2.089958 7.664448 5.631894 7.932257 0.000000 26 C 8.857057 3.028821 11.109147 1.403415 9.055281 27 C 7.962181 3.776221 9.767652 1.402980 7.730278 28 C 9.890738 4.412160 12.213930 2.425587 9.874986 29 C 9.095099 4.958601 11.002263 2.426154 8.670700 30 C 10.003685 5.219997 12.171349 2.803583 9.704475 31 C 11.227607 6.625270 13.442002 4.232497 10.777952 32 H 4.949323 4.213000 4.839758 5.688346 6.038055 33 H 3.201250 3.825266 6.132861 4.645013 3.870572 34 H 2.647806 4.607899 5.110946 6.047202 4.137264 35 H 6.405306 4.866557 5.734305 4.896565 6.523022 36 H 6.152449 5.780682 4.321943 6.396369 6.579984 37 H 7.008548 4.632700 5.936070 5.357793 7.591883 38 H 3.678723 5.670401 5.129834 5.621451 3.142204 39 H 4.691807 7.284387 3.373665 7.428689 4.286347 40 H 5.045826 8.512330 2.162479 9.984704 6.327356 41 H 5.781866 9.438573 2.145062 9.846775 5.547310 42 H 1.081159 6.943679 5.168486 8.197903 3.149534 43 H 7.613171 1.080622 9.823962 2.948922 8.471221 44 H 3.135538 8.483213 6.223128 8.494784 1.081424 45 H 9.016644 2.732671 11.352779 2.165017 9.442271 46 H 7.353182 4.039887 8.862664 2.146716 7.013951 47 H 10.746619 5.072576 13.204201 3.408813 10.791510 48 H 9.416142 5.900275 11.155522 3.409578 8.763898 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789544 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140967 8.076901 7.520177 8.393515 33 H 5.727316 4.951692 6.827941 6.189536 7.032389 34 H 7.076061 6.504452 8.294644 7.811308 8.625078 35 H 6.233208 4.686456 7.173815 5.873136 7.024618 36 H 7.689880 6.364723 8.749183 7.605108 8.717531 37 H 6.515944 5.551652 7.614031 6.803236 7.744581 38 H 6.946682 5.273859 7.800524 6.349310 7.545182 39 H 8.816282 7.031294 9.703132 8.107488 9.392803 40 H 11.152201 10.244749 12.389575 11.576152 12.589710 41 H 11.226822 9.501252 12.161818 10.581835 11.873461 42 H 9.178201 8.513770 10.292370 9.702653 10.536447 43 H 2.922020 4.322260 4.257989 5.323008 5.301392 44 H 9.616575 8.142225 10.323961 8.960348 10.027059 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349481 3.256751 0.000000 34 H 9.985979 2.608696 1.779507 0.000000 35 H 8.266607 3.059483 4.256093 4.744455 0.000000 36 H 9.996936 2.498634 4.714382 4.530202 1.776284 37 H 9.054092 2.475975 4.852736 4.878190 1.774342 38 H 8.712000 4.034415 2.594931 3.459950 3.484896 39 H 10.541854 4.311102 4.529482 4.582909 3.539241 40 H 13.947516 4.494090 6.149526 4.651347 6.448846 41 H 13.018721 5.798429 6.603175 6.119733 5.557041 42 H 11.806620 4.913069 3.585195 2.548467 6.841002 43 H 6.636061 5.145941 4.666834 5.390123 5.922844 44 H 11.002992 6.969291 4.764968 5.189424 7.118214 45 H 4.581693 6.841629 5.921486 7.089550 6.700833 46 H 4.598290 5.573138 4.474239 6.004346 3.824977 47 H 2.675034 8.954895 7.711455 9.130696 8.194650 48 H 2.675932 8.049137 6.686453 8.339352 6.087669 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985387 4.818029 0.000000 39 H 3.156926 4.701297 2.419882 0.000000 40 H 4.946967 6.144650 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419387 7.185853 4.509527 5.359277 4.685733 43 H 6.815900 5.592973 6.665703 8.345522 9.351615 44 H 7.263753 8.337790 3.666704 4.672427 7.145984 45 H 8.002523 6.731859 7.467800 9.319665 11.188631 46 H 5.531374 4.935402 4.371979 6.015880 9.490353 47 H 9.736084 8.529786 8.827681 10.759603 13.291316 48 H 7.849325 7.213690 6.441246 8.084033 11.919376 41 42 43 44 45 41 H 0.000000 42 H 6.242442 0.000000 43 H 10.483952 7.607971 0.000000 44 H 5.816743 4.166479 9.292105 0.000000 45 H 11.664038 9.214917 2.259818 10.086323 0.000000 46 H 8.483740 7.969091 4.792885 7.401071 4.297256 47 H 13.212229 11.100645 4.707230 11.247417 2.453508 48 H 10.526887 10.113230 6.344817 8.934340 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3894506936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2806 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2255 2097. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000002943 -0.000002004 2 9 0.000000405 -0.000001846 -0.000000345 3 9 -0.000000298 0.000001229 0.000000242 4 8 -0.000000070 0.000001321 0.000000397 5 7 0.000000030 -0.000000440 0.000002179 6 7 0.000000012 -0.000000715 -0.000001128 7 7 0.000000207 0.000000558 0.000003044 8 7 0.000000198 -0.000000731 0.000004600 9 7 -0.000000451 0.000001863 -0.000000501 10 6 -0.000000010 0.000000014 0.000000326 11 6 0.000000132 -0.000000271 -0.000001364 12 6 0.000000204 -0.000001156 0.000001011 13 6 -0.000000099 0.000000412 0.000000087 14 6 -0.000000150 0.000000859 -0.000002354 15 6 0.000000122 -0.000000338 -0.000001345 16 6 0.000000204 -0.000000696 0.000000083 17 6 -0.000000395 0.000001729 0.000000375 18 6 0.000000297 -0.000000962 -0.000001226 19 6 -0.000000207 -0.000000337 -0.000000272 20 6 -0.000000488 0.000001911 0.000000561 21 6 -0.000000101 -0.000001484 0.000003463 22 6 0.000000512 -0.000002096 -0.000001600 23 6 0.000000056 0.000000972 0.000000282 24 6 0.000000080 -0.000000459 -0.000001256 25 6 -0.000000227 -0.000000445 0.000004551 26 6 0.000000339 -0.000001079 -0.000001529 27 6 -0.000000178 0.000000920 -0.000000828 28 6 -0.000000013 -0.000000569 -0.000001299 29 6 -0.000000221 0.000001498 -0.000000460 30 6 -0.000000076 0.000000815 -0.000000916 31 6 -0.000000117 0.000001421 -0.000000719 32 1 0.000000258 -0.000001210 -0.000001608 33 1 0.000000146 -0.000001186 0.000001187 34 1 0.000000251 -0.000002000 0.000000908 35 1 -0.000000269 0.000001700 -0.000001972 36 1 -0.000000193 0.000001301 -0.000002294 37 1 -0.000000020 0.000000560 -0.000003379 38 1 -0.000000271 0.000001421 0.000001432 39 1 -0.000000448 0.000002451 0.000000717 40 1 0.000000287 -0.000001159 -0.000000221 41 1 -0.000000558 0.000002984 0.000000765 42 1 0.000000228 -0.000002407 0.000003247 43 1 0.000000649 -0.000003143 -0.000001898 44 1 -0.000000340 0.000001001 0.000005196 45 1 0.000000452 -0.000002193 -0.000001747 46 1 -0.000000249 0.000001488 -0.000000615 47 1 0.000000265 -0.000001125 -0.000001461 48 1 -0.000000476 0.000002565 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005196 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000089 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.46D-11 DEPred=-1.39D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.05213531D-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: 0.37630 0.62370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01135 -0.00000 -0.00000 0.00000 -0.00000 0.01134 D103 0.00403 -0.00000 -0.00000 0.00000 -0.00000 0.00403 D104 -3.13082 -0.00000 -0.00000 0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 -0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 -0.00000 0.00000 -0.00209 D110 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D111 3.13287 -0.00000 0.00000 -0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.774104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571738 2 9 0 -3.568843 -1.114870 1.743981 3 9 0 -7.012118 -1.112372 -1.424078 4 8 0 -0.871095 0.270612 -1.266943 5 7 0 -2.118246 2.042417 0.710882 6 7 0 1.546818 -1.022799 0.238437 7 7 0 -1.809859 2.736459 -0.406737 8 7 0 -3.471558 3.764276 0.718455 9 7 0 8.643705 0.965868 -1.664660 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262967 12 6 0 -1.428082 0.804229 1.013340 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805900 -2.525824 -0.929196 15 6 0 0.475537 -1.388871 0.874221 16 6 0 -3.968699 -0.894939 0.470488 17 6 0 -3.518008 -0.261956 -1.770235 18 6 0 2.648907 -0.973435 1.062965 19 6 0 -5.305006 -1.120569 0.183588 20 6 0 -4.850696 -0.475122 -2.109715 21 6 0 -3.110343 2.667028 1.364992 22 6 0 2.401548 -1.319449 2.369135 23 6 0 -5.723649 -0.901297 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651656 3.756996 -0.358231 26 6 0 5.123769 -0.594162 1.256826 27 6 0 4.009817 -0.135937 -0.835959 28 6 0 6.332512 -0.201109 0.706608 29 6 0 5.213782 0.258830 -1.397576 30 6 0 6.385037 0.229462 -0.627710 31 6 0 7.630010 0.635300 -1.199669 32 1 0 -1.532180 -2.011898 1.029108 33 1 0 -0.368556 1.026912 1.163419 34 1 0 -1.846967 0.412235 1.940027 35 1 0 -0.149325 -2.116085 -1.698032 36 1 0 -1.796410 -2.689594 -1.361306 37 1 0 -0.407165 -3.491253 -0.606831 38 1 0 -1.060916 1.227212 -1.329408 39 1 0 -2.812355 0.062966 -2.526413 40 1 0 -5.990989 -1.455110 0.952548 41 1 0 -5.211082 -0.316732 -3.119859 42 1 0 -3.525294 2.297372 2.292394 43 1 0 3.084629 -1.357241 3.205625 44 1 0 -2.664887 4.518218 -1.126244 45 1 0 5.105339 -0.931657 2.287822 46 1 0 3.098893 -0.115131 -1.423494 47 1 0 7.238913 -0.227620 1.301974 48 1 0 5.253822 0.591356 -2.429471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801192 7 N 5.938622 4.748931 6.550723 2.775182 1.351247 8 N 7.163053 4.986706 6.395913 4.786429 2.190048 9 N 9.353604 12.848916 15.794991 9.548454 11.073470 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400743 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965208 3.828395 6.106277 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634914 11.136476 5.195812 6.602816 25 C 7.080382 5.384757 6.622719 4.018835 2.089812 26 C 4.705028 8.721809 12.439274 6.561679 7.726343 27 C 4.975406 8.065388 11.080720 4.916740 6.685139 28 C 6.079799 9.997396 13.544348 7.483941 8.743496 29 C 6.293331 9.428199 12.302582 6.086291 7.834884 30 C 6.767833 10.320459 13.487716 7.284351 8.796843 31 C 8.192770 11.710785 14.747767 8.509190 10.032879 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594454 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059582 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784082 3.906928 5.449329 3.102891 5.175854 37 H 3.818355 4.601057 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438296 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871470 3.456306 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697112 44 H 8.014276 6.386471 7.119738 4.612987 3.131045 45 H 4.436513 8.693145 12.674527 7.056881 7.969444 46 H 4.904955 7.449233 10.160070 3.991755 6.035653 47 H 6.779533 10.853118 14.536369 8.521725 9.646702 48 H 7.116723 9.907994 12.424444 6.242513 8.143389 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611990 10.676814 12.660565 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422989 1.547222 13 C 4.672472 3.426077 4.412436 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314761 4.692219 12.926492 2.578010 17 C 5.501464 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983639 7.747559 6.865744 4.441289 19 C 6.852741 5.238435 5.244933 14.224479 3.868080 20 C 6.836809 4.739312 5.279495 13.578417 3.844316 21 C 6.047570 2.198887 1.323797 12.256851 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397402 5.390796 5.497434 14.498383 4.333290 24 C 2.453698 6.695436 8.589960 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708217 4.126834 26 C 3.743718 7.869922 9.652225 4.833087 6.837287 27 C 2.829702 6.504115 8.578976 4.834629 5.611657 28 C 4.878240 8.727373 10.575641 3.510892 7.936244 29 C 4.214942 7.513451 9.602128 3.512208 6.903752 30 C 5.072153 8.572642 10.557439 2.592131 7.970550 31 C 6.467045 9.703336 11.692497 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445772 2.160033 34 H 4.058634 3.303134 3.920167 11.106506 2.194103 35 H 2.796799 5.288856 7.173234 9.317560 2.830948 36 H 4.063810 5.509395 6.984552 11.065732 2.767571 37 H 3.259723 6.386861 7.986838 10.144121 3.502147 38 H 3.784305 1.920954 4.054827 9.713926 1.934193 39 H 5.275004 3.556063 4.966227 11.523852 2.708455 40 H 7.583890 6.074434 5.800373 15.062709 4.730981 41 H 7.579307 5.315198 5.866279 13.989918 4.713850 42 H 6.400671 3.228130 2.152204 12.865291 4.014451 43 H 3.358708 7.332363 8.683290 7.747247 5.836504 44 H 7.092509 2.103195 2.149898 11.865637 4.960894 45 H 4.107477 8.278629 9.903427 5.634070 7.128745 46 H 2.448431 5.767253 7.925185 5.654349 4.831217 47 H 5.844944 9.673972 11.445082 3.492674 8.914865 48 H 4.844080 7.654314 9.803526 3.495211 7.231053 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703844 8.343153 6.608402 4.731174 27 C 5.220689 5.820186 7.063429 5.376931 4.121370 28 C 7.362930 7.831449 9.446998 7.683559 5.978547 29 C 6.583095 7.086913 8.333328 6.649079 5.506990 30 C 7.545432 8.004263 9.448409 7.706625 6.308485 31 C 8.919913 9.326037 10.747602 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358794 6.879186 8.610629 6.916164 4.862343 46 H 4.567009 5.222728 6.218398 4.615537 3.712667 47 H 8.302761 8.732973 10.430684 8.659034 6.875662 48 H 7.045932 7.519715 8.582969 6.977670 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534109 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905291 4.346988 7.245188 5.578931 5.080778 26 C 9.131361 9.162628 2.511249 10.497061 10.527950 27 C 8.120320 7.586626 2.481812 9.422044 8.958024 28 C 10.327250 10.157322 3.780532 11.685494 11.535636 29 C 9.441335 8.755241 3.761825 10.726031 10.116302 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817830 11.198612 5.702537 13.126733 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124677 4.785625 4.170444 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632408 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702269 4.801580 7.094394 4.392807 5.368611 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792387 4.898225 7.949044 6.362531 5.538811 45 H 9.254308 9.553975 2.745193 10.622560 10.893549 46 H 7.358404 6.627605 2.668642 8.615053 7.987269 47 H 11.258207 11.187090 4.656342 12.625294 12.564216 48 H 9.781295 8.837858 4.629392 11.011250 10.165674 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808009 2.539193 9.807580 0.000000 25 C 2.089958 7.664443 5.631883 7.932288 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055287 27 C 7.962253 3.776222 9.767659 1.402980 7.730354 28 C 9.890762 4.412160 12.213931 2.425587 9.875006 29 C 9.095178 4.958602 11.002271 2.426154 8.670786 30 C 10.003741 5.219999 12.171355 2.803583 9.704532 31 C 11.227671 6.625271 13.442008 4.232498 10.778017 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645042 3.870572 34 H 2.647805 4.607900 5.110944 6.047225 4.137262 35 H 6.405303 4.866562 5.734298 4.896558 6.523022 36 H 6.152440 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621463 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045815 8.512332 2.162479 9.984709 6.327348 41 H 5.781853 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197938 3.149533 43 H 7.613169 1.080622 9.823963 2.948922 8.471213 44 H 3.135537 8.483207 6.223118 8.494815 1.081424 45 H 9.016628 2.732669 11.352778 2.165018 9.442248 46 H 7.353276 4.039889 8.862675 2.146716 7.014055 47 H 10.746630 5.072575 13.204201 3.408813 10.791515 48 H 9.416243 5.900277 11.155533 3.409577 8.764012 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727323 4.951755 6.827958 6.189599 7.032431 34 H 7.076069 6.504499 8.294660 7.811357 8.625113 35 H 6.233213 4.686429 7.173815 5.873109 7.024604 36 H 7.689884 6.364701 8.749182 7.605085 8.717518 37 H 6.515949 5.551611 7.614028 6.803194 7.744557 38 H 6.946678 5.273898 7.800528 6.349350 7.545204 39 H 8.816279 7.031303 9.703131 8.107497 9.392807 40 H 11.152204 10.244759 12.389579 11.576164 12.589719 41 H 11.226820 9.501256 12.161817 10.581840 11.873463 42 H 9.178216 8.513840 10.292397 9.702730 10.536504 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616580 8.142303 10.323981 8.960437 10.027118 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349527 3.256750 0.000000 34 H 9.986017 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054065 2.475975 4.852741 4.878190 1.774342 38 H 8.712025 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311107 4.529482 4.582908 3.539239 40 H 13.947526 4.494091 6.149525 4.651345 6.448838 41 H 13.018723 5.798434 6.603174 6.119731 5.557036 42 H 11.806684 4.913064 3.585198 2.548466 6.840999 43 H 6.636063 5.145942 4.666827 5.390123 5.922849 44 H 11.003061 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841633 5.921470 7.089540 6.700850 46 H 4.598290 5.573133 4.474324 6.004408 3.824932 47 H 2.675034 8.954896 7.711461 9.130703 8.194656 48 H 2.675932 8.049132 6.686532 8.339413 6.087630 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509529 5.359268 4.685719 43 H 6.815904 5.592982 6.665693 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145977 45 H 8.002538 6.731884 7.467782 9.319658 11.188631 46 H 5.531339 4.935340 4.372041 6.015895 9.490367 47 H 9.736089 8.529792 8.827676 10.759599 13.291318 48 H 7.849292 7.213633 6.441303 8.084047 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607973 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214905 2.259813 10.086298 0.000000 46 H 8.483748 7.969181 4.792889 7.401178 4.297256 47 H 13.212226 11.100660 4.707229 11.247421 2.453508 48 H 10.526894 10.113327 6.344820 8.934462 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889121447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2149 1076. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1622 965. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 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 0.000000538 -0.000002597 -0.000001775 2 9 0.000000350 -0.000001876 -0.000000405 3 9 -0.000000242 0.000001219 0.000000260 4 8 -0.000000256 0.000001265 0.000000542 5 7 0.000000158 -0.000000838 0.000002491 6 7 0.000000088 -0.000000195 -0.000001213 7 7 -0.000000224 0.000000299 0.000003296 8 7 0.000000028 -0.000000737 0.000004431 9 7 -0.000000296 0.000001924 -0.000000546 10 6 -0.000000016 0.000000085 0.000000136 11 6 0.000000084 -0.000000294 -0.000001305 12 6 0.000000136 -0.000001041 0.000001157 13 6 -0.000000080 0.000000357 0.000000220 14 6 -0.000000105 0.000000885 -0.000002295 15 6 0.000000179 -0.000000911 -0.000001424 16 6 0.000000135 -0.000000607 -0.000000077 17 6 -0.000000319 0.000001665 0.000000476 18 6 0.000000250 -0.000001027 -0.000001350 19 6 0.000000082 -0.000000351 -0.000000048 20 6 -0.000000371 0.000001977 0.000000495 21 6 0.000000252 -0.000001553 0.000003346 22 6 0.000000475 -0.000002343 -0.000001735 23 6 -0.000000183 0.000000952 0.000000233 24 6 0.000000080 -0.000000421 -0.000001228 25 6 -0.000000201 0.000000302 0.000004380 26 6 0.000000249 -0.000001155 -0.000001472 27 6 -0.000000131 0.000000942 -0.000000770 28 6 0.000000158 -0.000000560 -0.000001309 29 6 -0.000000270 0.000001544 -0.000000607 30 6 -0.000000115 0.000000787 -0.000000851 31 6 -0.000000304 0.000001373 -0.000000656 32 1 0.000000250 -0.000001100 -0.000001669 33 1 0.000000181 -0.000001210 0.000001194 34 1 0.000000353 -0.000002037 0.000000857 35 1 -0.000000243 0.000001694 -0.000002034 36 1 -0.000000179 0.000001301 -0.000002298 37 1 -0.000000010 0.000000576 -0.000003363 38 1 -0.000000271 0.000001255 0.000001521 39 1 -0.000000469 0.000002449 0.000000672 40 1 0.000000213 -0.000001148 -0.000000270 41 1 -0.000000565 0.000002981 0.000000739 42 1 0.000000346 -0.000002448 0.000003100 43 1 0.000000626 -0.000003172 -0.000001854 44 1 -0.000000333 0.000001034 0.000005155 45 1 0.000000453 -0.000002195 -0.000001791 46 1 -0.000000255 0.000001507 -0.000000597 47 1 0.000000239 -0.000001138 -0.000001485 48 1 -0.000000463 0.000002582 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001399 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 0.000000019 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= -2.73D-12 DEPred=-2.77D-11 R= 9.84D-02 Trust test= 9.84D-02 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-6.02685157D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73352 0.26648 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 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 0.00000 -0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 -0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 0.00000 2.27530 A6 1.95754 0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 -0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 -0.00000 0.00000 -0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10540 A29 2.02891 0.00000 -0.00000 0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 0.00000 1.93102 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 -0.00000 -0.00000 0.00000 0.00000 2.10875 A38 2.19251 0.00000 -0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 0.00000 0.00000 -0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 -0.00000 -0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 -0.00000 -0.00000 0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 -0.00000 0.00000 2.11074 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 -0.00000 0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 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D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.354556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718971 2.571738 2 9 0 -3.568842 -1.114866 1.743984 3 9 0 -7.012120 -1.112370 -1.424073 4 8 0 -0.871095 0.270606 -1.266946 5 7 0 -2.118241 2.042417 0.710876 6 7 0 1.546816 -1.022800 0.238438 7 7 0 -1.809854 2.736456 -0.406745 8 7 0 -3.471549 3.764280 0.718447 9 7 0 8.643700 0.965883 -1.664656 10 6 0 -1.558202 -0.216471 -0.142144 11 6 0 -0.888705 -1.568578 0.262968 12 6 0 -1.428079 0.804228 1.013337 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805902 -2.525829 -0.929193 15 6 0 0.475536 -1.388874 0.874221 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518009 -0.261960 -1.770235 18 6 0 2.648906 -0.973438 1.062965 19 6 0 -5.305007 -1.120566 0.183592 20 6 0 -4.850698 -0.475125 -2.109713 21 6 0 -3.110336 2.667032 1.364986 22 6 0 2.401548 -1.319455 2.369134 23 6 0 -5.723650 -0.901296 -1.120643 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651649 3.756996 -0.358240 26 6 0 5.123769 -0.594174 1.256823 27 6 0 4.009812 -0.135922 -0.835953 28 6 0 6.332511 -0.201117 0.706606 29 6 0 5.213777 0.258848 -1.397570 30 6 0 6.385034 0.229469 -0.627707 31 6 0 7.630006 0.635311 -1.199666 32 1 0 -1.532182 -2.011898 1.029110 33 1 0 -0.368553 1.026910 1.163414 34 1 0 -1.846965 0.412238 1.940024 35 1 0 -0.149326 -2.116091 -1.698030 36 1 0 -1.796412 -2.689599 -1.361303 37 1 0 -0.407168 -3.491258 -0.606827 38 1 0 -1.060915 1.227206 -1.329412 39 1 0 -2.812357 0.062960 -2.526414 40 1 0 -5.990990 -1.455105 0.952553 41 1 0 -5.211085 -0.316737 -3.119857 42 1 0 -3.525286 2.297379 2.292390 43 1 0 3.084629 -1.357248 3.205624 44 1 0 -2.664879 4.518216 -1.126255 45 1 0 5.105342 -0.931681 2.287815 46 1 0 3.098886 -0.115108 -1.423486 47 1 0 7.238914 -0.227637 1.301969 48 1 0 5.253815 0.591385 -2.429461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617028 4.273531 6.296785 0.000000 5 N 5.082220 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128159 4.801187 7 N 5.938626 4.748932 6.550724 2.775181 1.351247 8 N 7.163058 4.986708 6.395917 4.786429 2.190048 9 N 9.353604 12.848911 15.794990 9.548451 11.073457 10 C 3.865677 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678665 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095183 6.384349 2.817512 5.028015 15 C 1.750722 4.145909 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400743 5.651994 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965213 3.828397 6.106280 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143886 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634912 11.136476 5.195811 6.602810 25 C 7.080387 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721808 12.439274 6.561681 7.726343 27 C 4.975406 8.065383 11.080718 4.916734 6.685124 28 C 6.079799 9.997394 13.544348 7.483941 8.743493 29 C 6.293330 9.428194 12.302581 6.086285 7.834867 30 C 6.767833 10.320455 13.487715 7.284348 8.796833 31 C 8.192769 11.710781 14.747766 8.509186 10.032867 32 H 2.768924 2.337455 6.070995 3.304351 4.108797 33 H 3.281921 3.894370 7.443695 2.594455 2.073030 34 H 3.417231 2.309836 6.349835 3.355151 2.059583 35 H 4.381173 4.954089 6.941213 2.530436 5.193519 36 H 4.784080 3.906929 5.449330 3.102890 5.175855 37 H 3.818351 4.601057 7.067700 3.847415 5.940174 38 H 5.212759 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359245 5.195278 2.598547 4.755393 5.459469 42 H 5.871475 3.456308 6.131598 4.880718 2.132128 43 H 2.447494 6.816437 11.110283 6.188824 6.697114 44 H 8.014280 6.386472 7.119740 4.612986 3.131045 45 H 4.436513 8.693146 12.674528 7.056885 7.969451 46 H 4.904954 7.449227 10.160068 3.991746 6.035630 47 H 6.779533 10.853117 14.536369 8.521726 9.646704 48 H 7.116723 9.907987 12.424441 6.242505 8.143367 6 7 8 9 10 6 N 0.000000 7 N 5.080896 0.000000 8 N 6.952016 2.254707 0.000000 9 N 7.611990 10.676801 12.660547 0.000000 10 C 3.230502 2.975420 4.499766 10.382427 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576102 2.428145 3.608965 10.422980 1.547222 13 C 4.672471 3.426077 4.412438 11.827505 1.535093 14 C 3.026176 5.382612 7.027507 10.100888 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521875 4.314762 4.692222 12.926488 2.578010 17 C 5.501463 3.710444 4.733529 12.223989 2.548253 18 C 1.377274 5.983636 7.747556 6.865744 4.441288 19 C 6.852740 5.238435 5.244936 14.224476 3.868080 20 C 6.836809 4.739313 5.279497 13.578415 3.844316 21 C 6.047565 2.198887 1.323798 12.256835 3.604880 22 C 2.314830 6.472390 7.941183 7.775519 4.816919 23 C 7.397401 5.390797 5.497437 14.498381 4.333290 24 C 2.453697 6.695431 8.589953 5.395712 5.549990 25 C 6.389803 1.323809 1.353345 11.708200 4.126835 26 C 3.743718 7.869923 9.652226 4.833087 6.837288 27 C 2.829703 6.504099 8.578957 4.834629 5.611652 28 C 4.878240 8.727371 10.575637 3.510892 7.936244 29 C 4.214943 7.513433 9.602107 3.512208 6.903746 30 C 5.072153 8.572631 10.557426 2.592131 7.970547 31 C 6.467045 9.703324 11.692481 1.163215 9.288005 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953901 2.732270 4.161703 9.445761 2.160033 34 H 4.058631 3.303134 3.920167 11.106498 2.194103 35 H 2.796800 5.288855 7.173234 9.317564 2.830948 36 H 4.063811 5.509395 6.984554 11.065736 2.767571 37 H 3.259726 6.386860 7.986839 10.144128 3.502147 38 H 3.784303 1.920953 4.054827 9.713920 1.934193 39 H 5.275004 3.556063 4.966228 11.523851 2.708455 40 H 7.583889 6.074435 5.800376 15.062706 4.730981 41 H 7.579307 5.315198 5.866281 13.989917 4.713850 42 H 6.400667 3.228130 2.152204 12.865276 4.014452 43 H 3.358708 7.332366 8.683292 7.747247 5.836506 44 H 7.092505 2.103195 2.149898 11.865619 4.960894 45 H 4.107476 8.278637 9.903435 5.634071 7.128748 46 H 2.448431 5.767228 7.925159 5.654349 4.831209 47 H 5.844943 9.673974 11.445083 3.492674 8.914866 48 H 4.844081 7.654289 9.803497 3.495211 7.231046 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073250 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447962 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173134 21 C 4.908206 2.534499 3.629880 6.126947 5.435964 22 C 3.914558 4.584132 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567727 7.048564 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703845 8.343153 6.608401 4.731173 27 C 5.220689 5.820174 7.063425 5.376937 4.121370 28 C 7.362929 7.831448 9.446998 7.683559 5.978547 29 C 6.583096 7.086901 8.333325 6.649086 5.506991 30 C 7.545432 8.004256 9.448406 7.706629 6.308485 31 C 8.919913 9.326029 10.747599 9.012797 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749742 39 H 3.760719 3.872407 2.130288 3.644009 4.947968 40 H 5.149924 5.091997 3.427693 5.618946 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937487 6.406012 5.621944 43 H 4.948865 5.462842 7.198157 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358793 6.879191 8.610631 6.916159 4.862343 46 H 4.567010 5.222710 6.218392 4.615547 3.712668 47 H 8.302761 8.732974 10.430685 8.659032 6.875661 48 H 7.045932 7.519699 8.582963 6.977679 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771543 4.309850 6.820052 4.534112 4.997554 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919240 7.804682 1.470268 9.270600 9.173232 25 C 4.905292 4.346989 7.245185 5.578933 5.080779 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120316 7.586623 2.481812 9.422041 8.958022 28 C 10.327249 10.157322 3.780532 11.685494 11.535637 29 C 9.441331 8.755238 3.761825 10.726027 10.116300 30 C 10.472350 9.980838 4.273642 11.795671 11.354932 31 C 11.817827 11.198610 5.702537 13.126731 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621676 5.471771 5.749704 34 H 2.893094 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845912 4.093757 5.577868 4.996514 36 H 3.360819 3.004089 5.346319 4.142319 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702272 4.801582 7.094391 4.392810 5.368613 43 H 7.579190 8.339883 2.219944 8.920464 9.591682 44 H 5.792389 4.898226 7.949041 6.362533 5.538813 45 H 9.254309 9.553977 2.745193 10.622561 10.893550 46 H 7.358399 6.627601 2.668642 8.615049 7.987266 47 H 11.258207 11.187091 4.656342 12.625294 12.564217 48 H 9.781290 8.837854 4.629392 11.011246 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073532 8.852810 0.000000 24 C 7.808003 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932281 0.000000 26 C 8.857068 3.028821 11.109148 1.403415 9.055287 27 C 7.962236 3.776222 9.767657 1.402980 7.730335 28 C 9.890759 4.412160 12.213931 2.425587 9.875003 29 C 9.095159 4.958602 11.002269 2.426154 8.670765 30 C 10.003729 5.219998 12.171353 2.803583 9.704519 31 C 11.227657 6.625271 13.442006 4.232498 10.778002 32 H 4.949320 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825264 6.132859 4.645037 3.870572 34 H 2.647805 4.607901 5.110943 6.047221 4.137262 35 H 6.405304 4.866561 5.734299 4.896559 6.523021 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008545 4.632706 5.936066 5.357782 7.591882 38 H 3.678724 5.670395 5.129835 5.621460 3.142204 39 H 4.691799 7.284385 3.373665 7.428691 4.286339 40 H 5.045818 8.512332 2.162479 9.984708 6.327350 41 H 5.781855 9.438572 2.145062 9.846776 5.547300 42 H 1.081159 6.943684 5.168474 8.197932 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471216 44 H 3.135537 8.483208 6.223120 8.494808 1.081424 45 H 9.016636 2.732670 11.352779 2.165018 9.442257 46 H 7.353253 4.039889 8.862672 2.146716 7.014028 47 H 10.746630 5.072575 13.204201 3.408813 10.791517 48 H 9.416218 5.900276 11.155530 3.409577 8.763983 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452952 2.453376 1.428916 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727324 4.951740 6.827956 6.189585 7.032422 34 H 7.076070 6.504489 8.294658 7.811346 8.625106 35 H 6.233211 4.686436 7.173815 5.873116 7.024607 36 H 7.689883 6.364707 8.749182 7.605090 8.717521 37 H 6.515947 5.551621 7.614028 6.803205 7.744563 38 H 6.946680 5.273888 7.800528 6.349340 7.545199 39 H 8.816280 7.031301 9.703132 8.107495 9.392806 40 H 11.152204 10.244757 12.389578 11.576161 12.589717 41 H 11.226821 9.501255 12.161817 10.581838 11.873463 42 H 9.178215 8.513824 10.292394 9.702713 10.536492 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616581 8.142283 10.323978 8.960415 10.027104 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349517 3.256750 0.000000 34 H 9.986010 2.608695 1.779508 0.000000 35 H 8.266595 3.059483 4.256099 4.744456 0.000000 36 H 9.996925 2.498634 4.714384 4.530199 1.776284 37 H 9.054071 2.475975 4.852740 4.878191 1.774342 38 H 8.712019 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311106 4.529482 4.582908 3.539240 40 H 13.947523 4.494090 6.149525 4.651345 6.448839 41 H 13.018722 5.798433 6.603174 6.119731 5.557038 42 H 11.806670 4.913065 3.585198 2.548467 6.841000 43 H 6.636062 5.145942 4.666829 5.390124 5.922848 44 H 11.003044 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921477 7.089545 6.700845 46 H 4.598290 5.573134 4.474303 6.004393 3.824944 47 H 2.675034 8.954896 7.711462 9.130704 8.194654 48 H 2.675932 8.049133 6.686513 8.339399 6.087640 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946957 6.144644 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419379 7.185850 4.509529 5.359269 4.685722 43 H 6.815904 5.592980 6.665695 8.345519 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145979 45 H 8.002534 6.731876 7.467788 9.319660 11.188632 46 H 5.531348 4.935356 4.372025 6.015892 9.490363 47 H 9.736087 8.529789 8.827678 10.759601 13.291318 48 H 7.849300 7.213647 6.441288 8.084043 11.919386 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816733 4.166479 9.292098 0.000000 45 H 11.664036 9.214912 2.259815 10.086307 0.000000 46 H 8.483746 7.969159 4.792888 7.401150 4.297256 47 H 13.212227 11.100660 4.707230 11.247422 2.453508 48 H 10.526892 10.113304 6.344819 8.934431 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740142 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890118463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2421 921. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3315 2936. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000002608 -0.000001716 2 9 0.000000326 -0.000001871 -0.000000465 3 9 -0.000000299 0.000001209 0.000000240 4 8 -0.000000247 0.000001259 0.000000540 5 7 0.000000043 -0.000000785 0.000002580 6 7 0.000000123 -0.000000226 -0.000001149 7 7 -0.000000167 0.000000187 0.000003393 8 7 0.000000029 -0.000000776 0.000004432 9 7 -0.000000351 0.000001887 -0.000000527 10 6 -0.000000064 0.000000090 0.000000150 11 6 0.000000073 -0.000000302 -0.000001299 12 6 0.000000107 -0.000000968 0.000001153 13 6 -0.000000152 0.000000334 0.000000220 14 6 -0.000000106 0.000000890 -0.000002309 15 6 0.000000240 -0.000000883 -0.000001483 16 6 0.000000207 -0.000000586 -0.000000082 17 6 -0.000000261 0.000001665 0.000000556 18 6 0.000000243 -0.000001006 -0.000001439 19 6 0.000000116 -0.000000360 -0.000000020 20 6 -0.000000366 0.000001990 0.000000455 21 6 0.000000384 -0.000001695 0.000003294 22 6 0.000000505 -0.000002320 -0.000001770 23 6 -0.000000162 0.000000947 0.000000272 24 6 0.000000063 -0.000000419 -0.000001211 25 6 -0.000000276 0.000000443 0.000004345 26 6 0.000000152 -0.000001143 -0.000001490 27 6 -0.000000175 0.000000892 -0.000000695 28 6 0.000000121 -0.000000609 -0.000001106 29 6 -0.000000453 0.000001517 -0.000000703 30 6 -0.000000212 0.000000751 -0.000000805 31 6 0.000000047 0.000001501 -0.000000814 32 1 0.000000260 -0.000001104 -0.000001670 33 1 0.000000185 -0.000001221 0.000001198 34 1 0.000000370 -0.000002026 0.000000824 35 1 -0.000000248 0.000001691 -0.000002026 36 1 -0.000000173 0.000001302 -0.000002293 37 1 -0.000000009 0.000000575 -0.000003362 38 1 -0.000000268 0.000001253 0.000001511 39 1 -0.000000471 0.000002456 0.000000663 40 1 0.000000211 -0.000001155 -0.000000271 41 1 -0.000000576 0.000002986 0.000000724 42 1 0.000000354 -0.000002417 0.000003052 43 1 0.000000629 -0.000003172 -0.000001839 44 1 -0.000000329 0.000001042 0.000005144 45 1 0.000000464 -0.000002168 -0.000001797 46 1 -0.000000225 0.000001494 -0.000000603 47 1 0.000000286 -0.000001115 -0.000001476 48 1 -0.000000433 0.000002575 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000042 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 3.77D-11 DEPred=-2.35D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.05079620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 -0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 -0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13700 D102 0.01134 -0.00000 0.00000 -0.00001 -0.00001 0.01133 D103 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00182 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00001 0.00001 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.546074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718930 2.571739 2 9 0 -3.568844 -1.114895 1.743968 3 9 0 -7.012108 -1.112384 -1.424104 4 8 0 -0.871094 0.270644 -1.266927 5 7 0 -2.118272 2.042417 0.710910 6 7 0 1.546826 -1.022793 0.238432 7 7 0 -1.809884 2.736475 -0.406698 8 7 0 -3.471606 3.764258 0.718490 9 7 0 8.643730 0.965794 -1.664685 10 6 0 -1.558204 -0.216454 -0.142136 11 6 0 -0.888697 -1.568561 0.262962 12 6 0 -1.428098 0.804232 1.013359 13 6 0 -3.036804 -0.461672 -0.473980 14 6 0 -0.805889 -2.525798 -0.929209 15 6 0 0.475543 -1.388853 0.874217 16 6 0 -3.968697 -0.894951 0.470477 17 6 0 -3.518003 -0.261936 -1.770237 18 6 0 2.648913 -0.973420 1.062963 19 6 0 -5.305002 -1.120588 0.183569 20 6 0 -4.850689 -0.475108 -2.109725 21 6 0 -3.110384 2.667007 1.365019 22 6 0 2.401549 -1.319417 2.369136 23 6 0 -5.723641 -0.901303 -1.120664 24 6 0 3.943680 -0.566210 0.497768 25 6 0 -2.651696 3.757000 -0.358188 26 6 0 5.123767 -0.594103 1.256841 27 6 0 4.009841 -0.136012 -0.835987 28 6 0 6.332514 -0.201069 0.706618 29 6 0 5.213811 0.258735 -1.397609 30 6 0 6.385055 0.229424 -0.627724 31 6 0 7.630032 0.635242 -1.199690 32 1 0 -1.532170 -2.011894 1.029100 33 1 0 -0.368575 1.026924 1.163445 34 1 0 -1.846985 0.412226 1.940039 35 1 0 -0.149317 -2.116048 -1.698042 36 1 0 -1.796398 -2.689571 -1.361320 37 1 0 -0.407147 -3.491228 -0.606854 38 1 0 -1.060923 1.227243 -1.329384 39 1 0 -2.812350 0.063002 -2.526408 40 1 0 -5.990984 -1.455145 0.952523 41 1 0 -5.211073 -0.316708 -3.119868 42 1 0 -3.525338 2.297336 2.292413 43 1 0 3.084628 -1.357205 3.205628 44 1 0 -2.664930 4.518231 -1.126193 45 1 0 5.105326 -0.931534 2.287858 46 1 0 3.098926 -0.115251 -1.423537 47 1 0 7.238906 -0.227535 1.302000 48 1 0 5.253863 0.591201 -2.429524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437272 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617012 4.273530 6.296787 0.000000 5 N 5.082195 3.624911 6.201667 2.933679 0.000000 6 N 2.562474 5.333404 8.719369 3.128167 4.801218 7 N 5.938600 4.748932 6.550722 2.775183 1.351247 8 N 7.163033 4.986701 6.395897 4.786427 2.190047 9 N 9.353606 12.848936 15.794998 9.548473 11.073539 10 C 3.865664 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678642 2.966417 6.387159 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419783 2.918582 14 C 3.914556 4.095174 6.384342 2.817516 5.028015 15 C 1.750722 4.145912 7.837322 3.025204 4.304434 16 C 5.229344 1.352789 3.591526 3.737958 3.479944 17 C 6.259273 3.616596 3.612733 2.746468 3.664066 18 C 2.538467 6.256539 9.976980 4.400742 5.652014 19 C 6.534988 2.334336 2.344971 4.868162 4.520833 20 C 7.403643 4.111375 2.355404 4.135653 4.664763 21 C 5.965189 3.828390 6.106263 4.205248 1.342481 22 C 1.712683 6.006518 10.151279 5.143875 5.872003 23 C 7.496050 3.590946 1.340439 4.994203 5.001883 24 C 3.979873 7.634925 11.136480 5.195818 6.602850 25 C 7.080361 5.384755 6.622709 4.018834 2.089811 26 C 4.705028 8.721812 12.439274 6.561673 7.726345 27 C 4.975407 8.065411 11.080729 4.916768 6.685224 28 C 6.079800 9.997403 13.544349 7.483940 8.743514 29 C 6.293332 9.428223 12.302591 6.086320 7.834974 30 C 6.767834 10.320476 13.487722 7.284365 8.796901 31 C 8.192771 11.710804 14.747774 8.509207 10.032944 32 H 2.768925 2.337452 6.071000 3.304352 4.108794 33 H 3.281894 3.894369 7.443693 2.594454 2.073030 34 H 3.417211 2.309835 6.349834 3.355151 2.059582 35 H 4.381184 4.954080 6.941202 2.530439 5.193521 36 H 4.784090 3.906915 5.449321 3.102897 5.175852 37 H 3.818373 4.601049 7.067694 3.847418 5.940174 38 H 5.212739 4.606601 6.395266 0.977250 2.438298 39 H 6.468843 4.493978 4.498285 2.323334 3.857468 40 H 6.936273 2.570782 2.609316 5.841026 5.223908 41 H 8.359242 5.195278 2.598546 4.755395 5.459464 42 H 5.871454 3.456299 6.131578 4.880717 2.132128 43 H 2.447494 6.816440 11.110285 6.188811 6.697105 44 H 8.014254 6.386469 7.119728 4.612986 3.131044 45 H 4.436514 8.693139 12.674525 7.056864 7.969411 46 H 4.904956 7.449264 10.160083 3.991804 6.035773 47 H 6.779533 10.853120 14.536368 8.521718 9.646702 48 H 7.116724 9.908024 12.424456 6.242554 8.143508 6 7 8 9 10 6 N 0.000000 7 N 5.080925 0.000000 8 N 6.952048 2.254708 0.000000 9 N 7.611990 10.676886 12.660660 0.000000 10 C 3.230515 2.975420 4.499762 10.382453 0.000000 11 C 2.496044 4.453129 5.942885 10.050172 1.562221 12 C 3.576130 2.428144 3.608964 10.423040 1.547222 13 C 4.672478 3.426076 4.412428 11.827524 1.535093 14 C 3.026166 5.382615 7.027501 10.100863 2.553142 15 C 1.298411 4.886947 6.492980 8.871848 2.558050 16 C 5.521882 4.314761 4.692211 12.926508 2.578009 17 C 5.501468 3.710441 4.733514 12.224002 2.548253 18 C 1.377274 5.983652 7.747581 6.865745 4.441294 19 C 6.852746 5.238435 5.244922 14.224492 3.868079 20 C 6.836812 4.739310 5.279479 13.578424 3.844316 21 C 6.047597 2.198887 1.323797 12.256934 3.604876 22 C 2.314830 6.472379 7.941180 7.775521 4.816914 23 C 7.397405 5.390795 5.497419 14.498392 4.333290 24 C 2.453697 6.695468 8.590002 5.395713 5.550003 25 C 6.389833 1.323810 1.353345 11.708306 4.126832 26 C 3.743720 7.869919 9.652231 4.833088 6.837287 27 C 2.829700 6.504205 8.579077 4.834630 5.611687 28 C 4.878241 8.727387 10.575667 3.510893 7.936249 29 C 4.214941 7.513547 9.602241 3.512209 6.903782 30 C 5.072153 8.572700 10.557515 2.592131 7.970569 31 C 6.467045 9.703403 11.692584 1.163215 9.288029 32 H 3.329218 4.968465 6.100969 10.939472 2.143846 33 H 2.953938 2.732267 4.161704 9.445830 2.160034 34 H 4.058657 3.303133 3.920165 11.106556 2.194103 35 H 2.796791 5.288859 7.173230 9.317539 2.830947 36 H 4.063804 5.509397 6.984543 11.065712 2.767571 37 H 3.259707 6.386862 7.986834 10.144083 3.502147 38 H 3.784318 1.920956 4.054828 9.713963 1.934194 39 H 5.275008 3.556060 4.966214 11.523861 2.708456 40 H 7.583893 6.074434 5.800362 15.062722 4.730980 41 H 7.579309 5.315195 5.866261 13.989923 4.713850 42 H 6.400699 3.228131 2.152204 12.865375 4.014448 43 H 3.358707 7.332351 8.683285 7.747251 5.836499 44 H 7.092534 2.103195 2.149897 11.865731 4.960892 45 H 4.107481 8.278590 9.903390 5.634071 7.128734 46 H 2.448426 5.767384 7.925324 5.654349 4.831262 47 H 5.844945 9.673965 11.445085 3.492676 8.914864 48 H 4.844077 7.654446 9.803677 3.495211 7.231093 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907375 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823890 4.489789 17 C 3.571332 3.640443 1.397044 3.631524 4.920517 18 C 3.675442 4.447980 5.911975 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827835 20 C 4.745804 4.806713 2.442544 4.686081 6.173134 21 C 4.908203 2.534498 3.629870 6.126941 5.435969 22 C 3.914558 4.584127 6.196347 4.756269 2.439079 23 C 5.073099 5.090638 2.798315 5.182657 6.530477 24 C 4.940820 5.567760 7.048573 5.332415 3.584192 25 C 5.644076 3.478099 4.237795 6.573175 6.146401 26 C 6.171474 6.703847 8.343153 6.608410 4.731175 27 C 5.220686 5.820252 7.063449 5.376897 4.121368 28 C 7.362931 7.831464 9.447002 7.683559 5.978548 29 C 6.583093 7.086980 8.333350 6.649045 5.506989 30 C 7.545432 8.004307 9.448422 7.706608 6.308485 31 C 8.919913 9.326085 10.747617 9.012774 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796057 1.093026 3.466485 4.146357 2.575299 34 H 2.766662 1.089895 2.829638 4.236561 3.126339 35 H 2.166094 4.185094 3.545825 1.090911 2.745138 36 H 2.172297 4.240448 2.699910 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718950 38 H 3.222071 2.408775 2.736468 3.782922 3.749739 39 H 3.760721 3.872406 2.130288 3.644012 4.947967 40 H 5.149921 5.091995 3.427693 5.618935 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100560 2.874675 3.937476 6.406004 5.621950 43 H 4.948865 5.462834 7.198154 5.796430 3.499115 44 H 6.491054 4.461078 5.036179 7.287879 6.982682 45 H 6.358799 6.879162 8.610622 6.916188 4.862347 46 H 4.567004 5.222821 6.218428 4.615482 3.712665 47 H 8.302764 8.732973 10.430683 8.659043 6.875663 48 H 7.045927 7.519802 8.582998 6.977622 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644543 6.823788 0.000000 19 C 1.385258 2.783524 8.003734 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771532 4.309837 6.820077 4.534099 4.997539 22 C 6.660714 7.300259 1.373678 8.012938 8.565513 23 C 2.368881 2.386540 8.652923 1.387216 1.386336 24 C 7.919250 7.804687 1.470268 9.270608 9.173235 25 C 4.905286 4.346978 7.245205 5.578925 5.080767 26 C 9.131362 9.162627 2.511249 10.497062 10.527948 27 C 8.120339 7.586641 2.481812 9.422059 8.958035 28 C 10.327254 10.157322 3.780532 11.685498 11.535636 29 C 9.441355 8.755257 3.761825 10.726047 10.116313 30 C 10.472366 9.980848 4.273642 11.795684 11.354939 31 C 11.817845 11.198622 5.702538 13.126746 12.563019 32 H 2.737934 3.852554 4.308251 3.967821 4.819387 33 H 4.139406 4.492944 3.621700 5.471770 5.749702 34 H 2.893093 4.124675 4.785642 4.170442 5.119589 35 H 4.558642 3.845905 4.093756 5.577857 4.996505 36 H 3.360807 3.004089 5.346317 4.142305 3.846122 37 H 4.537172 4.632409 4.297341 5.498517 5.576797 38 H 4.024718 2.906759 4.932456 5.080703 4.227205 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702259 4.801568 7.094418 4.392794 5.368596 43 H 7.579190 8.339879 2.219944 8.920466 9.591680 44 H 5.792383 4.898216 7.949060 6.362526 5.538800 45 H 9.254302 9.553968 2.745194 10.622557 10.893544 46 H 7.358432 6.627629 2.668642 8.615074 7.987285 47 H 11.258208 11.187087 4.656342 12.625294 12.564214 48 H 9.781322 8.837880 4.629392 11.011271 10.165690 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073517 8.852810 0.000000 24 C 7.808049 2.539194 9.807584 0.000000 25 C 2.089957 7.664437 5.631874 7.932326 0.000000 26 C 8.857075 3.028820 11.109148 1.403415 9.055288 27 C 7.962346 3.776224 9.767671 1.402980 7.730454 28 C 9.890787 4.412160 12.213933 2.425587 9.875026 29 C 9.095279 4.958604 11.002283 2.426154 8.670896 30 C 10.003809 5.220000 12.171362 2.803584 9.704603 31 C 11.227748 6.625273 13.442016 4.232499 10.778099 32 H 4.949314 4.213000 4.839765 5.688343 6.038049 33 H 3.201253 3.825258 6.132857 4.645078 3.870571 34 H 2.647804 4.607901 5.110942 6.047254 4.137261 35 H 6.405300 4.866567 5.734288 4.896550 6.523021 36 H 6.152431 5.780690 4.321928 6.396355 6.579976 37 H 7.008540 4.632716 5.936061 5.357761 7.591880 38 H 3.678725 5.670383 5.129836 5.621477 3.142205 39 H 4.691787 7.284380 3.373665 7.428694 4.286328 40 H 5.045805 8.512334 2.162480 9.984716 6.327343 41 H 5.781838 9.438570 2.145062 9.846778 5.547286 42 H 1.081159 6.943686 5.168455 8.197980 3.149533 43 H 7.613166 1.080621 9.823963 2.948923 8.471204 44 H 3.135537 8.483199 6.223109 8.494852 1.081424 45 H 9.016597 2.732667 11.352774 2.165018 9.442208 46 H 7.353403 4.039892 8.862691 2.146716 7.014196 47 H 10.746634 5.072574 13.204200 3.408813 10.791513 48 H 9.416376 5.900279 11.155549 3.409578 8.764164 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412599 2.412169 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809075 6.140959 8.076901 7.520168 8.393511 33 H 5.727327 4.951836 6.827976 6.189681 7.032483 34 H 7.076075 6.504560 8.294676 7.811420 8.625155 35 H 6.233223 4.686393 7.173818 5.873073 7.024588 36 H 7.689891 6.364672 8.749183 7.605054 8.717503 37 H 6.515957 5.551554 7.614025 6.803137 7.744526 38 H 6.946672 5.273950 7.800531 6.349405 7.545234 39 H 8.816276 7.031318 9.703130 8.107513 9.392814 40 H 11.152206 10.244774 12.389583 11.576180 12.589730 41 H 11.226818 9.501264 12.161815 10.581848 11.873467 42 H 9.178227 8.513930 10.292425 9.702829 10.536572 43 H 2.922017 4.322266 4.257988 5.323014 5.301396 44 H 9.616579 8.142405 10.324000 8.960553 10.027191 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793916 0.000000 33 H 8.349583 3.256749 0.000000 34 H 9.986064 2.608692 1.779508 0.000000 35 H 8.266573 3.059483 4.256107 4.744458 0.000000 36 H 9.996904 2.498633 4.714387 4.530196 1.776284 37 H 9.054030 2.475975 4.852745 4.878191 1.774341 38 H 8.712060 4.034418 2.594931 3.459953 3.484900 39 H 10.541869 4.311112 4.529480 4.582907 3.539237 40 H 13.947538 4.494091 6.149523 4.651343 6.448827 41 H 13.018728 5.798440 6.603173 6.119729 5.557030 42 H 11.806762 4.913058 3.585201 2.548466 6.840995 43 H 6.636066 5.145942 4.666819 5.390121 5.922856 44 H 11.003147 6.969286 4.764967 5.189421 7.118214 45 H 4.581693 6.841638 5.921441 7.089520 6.700877 46 H 4.598290 5.573126 4.474439 6.004491 3.824869 47 H 2.675035 8.954898 7.711461 9.130706 8.194667 48 H 2.675932 8.049125 6.686635 8.339493 6.087578 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818033 0.000000 39 H 3.156937 4.701302 2.419881 0.000000 40 H 4.946942 6.144634 6.058697 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500049 4.299845 42 H 6.419365 7.185843 4.509530 5.359257 4.685705 43 H 6.815909 5.592992 6.665680 8.345513 9.351621 44 H 7.263748 8.337788 3.666705 4.672408 7.145972 45 H 8.002561 6.731920 7.467756 9.319649 11.188628 46 H 5.531292 4.935255 4.372127 6.015919 9.490387 47 H 9.736098 8.529803 8.827667 10.759594 13.291319 48 H 7.849248 7.213555 6.441380 8.084069 11.919411 41 42 43 44 45 41 H 0.000000 42 H 6.242413 0.000000 43 H 10.483949 7.607975 0.000000 44 H 5.816718 4.166479 9.292084 0.000000 45 H 11.664030 9.214879 2.259806 10.086256 0.000000 46 H 8.483761 7.969300 4.792894 7.401324 4.297257 47 H 13.212223 11.100669 4.707227 11.247416 2.453506 48 H 10.526906 10.113454 6.344825 8.934624 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740151 0.0625196 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881762019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3157 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1475 489. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000002203 -0.000001653 2 9 0.000000367 -0.000001955 -0.000000208 3 9 0.000000025 0.000001241 0.000000347 4 8 -0.000000432 0.000001106 0.000000634 5 7 0.000000569 -0.000001191 0.000002358 6 7 0.000000052 0.000000289 -0.000001485 7 7 -0.000000665 0.000000529 0.000003092 8 7 -0.000000180 -0.000000769 0.000004343 9 7 -0.000000214 0.000001942 -0.000000568 10 6 0.000000135 0.000000168 -0.000000045 11 6 0.000000106 -0.000000360 -0.000001329 12 6 0.000000194 -0.000001196 0.000001371 13 6 0.000000197 0.000000431 0.000000200 14 6 -0.000000037 0.000000926 -0.000002271 15 6 0.000000167 -0.000001475 -0.000001365 16 6 -0.000000175 -0.000000574 -0.000000123 17 6 -0.000000439 0.000001623 0.000000299 18 6 0.000000163 -0.000001125 -0.000001282 19 6 0.000000169 -0.000000377 0.000000028 20 6 -0.000000269 0.000002002 0.000000590 21 6 -0.000000044 -0.000001195 0.000003607 22 6 0.000000398 -0.000002637 -0.000001701 23 6 -0.000000470 0.000000949 0.000000063 24 6 0.000000165 -0.000000356 -0.000001200 25 6 0.000000201 0.000000399 0.000004363 26 6 0.000000290 -0.000001213 -0.000001343 27 6 -0.000000052 0.000001001 -0.000000872 28 6 0.000000333 -0.000000486 -0.000001450 29 6 -0.000000113 0.000001584 -0.000000690 30 6 -0.000000103 0.000000798 -0.000000859 31 6 -0.000000647 0.000001284 -0.000000509 32 1 0.000000203 -0.000001002 -0.000001678 33 1 0.000000230 -0.000001213 0.000001196 34 1 0.000000390 -0.000002108 0.000000886 35 1 -0.000000239 0.000001684 -0.000002065 36 1 -0.000000178 0.000001305 -0.000002300 37 1 -0.000000015 0.000000615 -0.000003333 38 1 -0.000000315 0.000001202 0.000001672 39 1 -0.000000477 0.000002447 0.000000666 40 1 0.000000167 -0.000001138 -0.000000311 41 1 -0.000000546 0.000002978 0.000000750 42 1 0.000000423 -0.000002549 0.000003055 43 1 0.000000583 -0.000003195 -0.000001860 44 1 -0.000000340 0.000001062 0.000005129 45 1 0.000000438 -0.000002192 -0.000001835 46 1 -0.000000310 0.000001516 -0.000000593 47 1 0.000000186 -0.000001149 -0.000001509 48 1 -0.000000473 0.000002578 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005129 RMS 0.000001408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000094 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= -6.82D-12 DEPred=-1.55D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.22434814D-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: 0.34504 0.65496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 -0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R47 2.65138 -0.00000 -0.00000 0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 -0.00000 0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 -0.00000 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1.92764 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 -0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 0.00000 -0.00000 0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 -0.00000 0.00000 -0.00000 2.12595 A64 2.08507 0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10118 0.00000 -0.00000 0.00000 -0.00000 2.10118 A71 2.07213 0.00000 0.00000 -0.00000 0.00000 2.07213 A72 2.11010 0.00000 -0.00000 0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 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3.14088 D98 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 -0.00000 -0.00000 3.13800 D101 -3.13700 0.00000 0.00000 -0.00000 0.00000 -3.13699 D102 0.01133 0.00000 0.00001 -0.00000 0.00000 0.01134 D103 0.00402 0.00000 0.00000 -0.00000 0.00000 0.00402 D104 -3.13083 0.00000 0.00000 -0.00000 0.00000 -3.13083 D105 3.13781 -0.00000 -0.00000 0.00000 -0.00000 3.13781 D106 -0.00182 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 -0.00000 0.00000 -0.00000 -0.00208 D110 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 0.00000 -0.00000 3.13288 D112 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13769 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 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 0.000038 0.000004 NO Predicted change in Energy=-3.554325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571737 2 9 0 -3.568843 -1.114875 1.743979 3 9 0 -7.012117 -1.112373 -1.424081 4 8 0 -0.871095 0.270616 -1.266941 5 7 0 -2.118247 2.042416 0.710886 6 7 0 1.546818 -1.022798 0.238436 7 7 0 -1.809860 2.736461 -0.406731 8 7 0 -3.471560 3.764275 0.718461 9 7 0 8.643707 0.965862 -1.664663 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568574 0.262965 12 6 0 -1.428084 0.804228 1.013343 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805899 -2.525821 -0.929199 15 6 0 0.475538 -1.388870 0.874219 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518008 -0.261953 -1.770235 18 6 0 2.648907 -0.973435 1.062964 19 6 0 -5.305006 -1.120572 0.183586 20 6 0 -4.850696 -0.475119 -2.109716 21 6 0 -3.110346 2.667026 1.364997 22 6 0 2.401548 -1.319448 2.369134 23 6 0 -5.723648 -0.901297 -1.120649 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651658 3.756998 -0.358224 26 6 0 5.123766 -0.594147 1.256830 27 6 0 4.009820 -0.135953 -0.835965 28 6 0 6.332510 -0.201096 0.706612 29 6 0 5.213786 0.258812 -1.397583 30 6 0 6.385038 0.229458 -0.627712 31 6 0 7.630012 0.635295 -1.199672 32 1 0 -1.532179 -2.011898 1.029106 33 1 0 -0.368558 1.026911 1.163423 34 1 0 -1.846970 0.412233 1.940029 35 1 0 -0.149325 -2.116080 -1.698034 36 1 0 -1.796409 -2.689592 -1.361309 37 1 0 -0.407163 -3.491250 -0.606836 38 1 0 -1.060917 1.227216 -1.329404 39 1 0 -2.812355 0.062973 -2.526412 40 1 0 -5.990989 -1.455116 0.952545 41 1 0 -5.211082 -0.316727 -3.119860 42 1 0 -3.525297 2.297368 2.292398 43 1 0 3.084628 -1.357242 3.205624 44 1 0 -2.664888 4.518221 -1.126236 45 1 0 5.105335 -0.931627 2.287831 46 1 0 3.098898 -0.115159 -1.423504 47 1 0 7.238909 -0.227595 1.301981 48 1 0 5.253829 0.591324 -2.429482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082213 3.624914 6.201673 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801193 7 N 5.938619 4.748933 6.550725 2.775182 1.351247 8 N 7.163052 4.986709 6.395915 4.786428 2.190048 9 N 9.353605 12.848918 15.794992 9.548456 11.073476 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678659 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965207 3.828397 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136476 5.195812 6.602818 25 C 7.080380 5.384760 6.622721 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561677 7.726337 27 C 4.975406 8.065391 11.080721 4.916745 6.685152 28 C 6.079799 9.997395 13.544347 7.483939 8.743492 29 C 6.293331 9.428202 12.302583 6.086295 7.834896 30 C 6.767833 10.320461 13.487716 7.284352 8.796848 31 C 8.192770 11.710787 14.747767 8.509191 10.032885 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281914 3.894370 7.443695 2.594455 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954086 6.941210 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102892 5.175855 37 H 3.818356 4.601055 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871470 3.456308 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188821 6.697112 44 H 8.014273 6.386474 7.119740 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056877 7.969431 46 H 4.904955 7.449239 10.160072 3.991764 6.035674 47 H 6.779534 10.853116 14.536368 8.521722 9.646694 48 H 7.116723 9.907999 12.424445 6.242520 8.143408 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952023 2.254707 0.000000 9 N 7.611990 10.676820 12.660573 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576108 2.428145 3.608965 10.422994 1.547222 13 C 4.672472 3.426078 4.412437 11.827509 1.535093 14 C 3.026174 5.382613 7.027506 10.100882 2.553142 15 C 1.298411 4.886945 6.492977 8.871848 2.558050 16 C 5.521876 4.314763 4.692221 12.926493 2.578009 17 C 5.501464 3.710444 4.733527 12.223992 2.548253 18 C 1.377274 5.983639 7.747561 6.865745 4.441289 19 C 6.852741 5.238437 5.244935 14.224480 3.868080 20 C 6.836809 4.739313 5.279494 13.578417 3.844316 21 C 6.047571 2.198887 1.323798 12.256858 3.604879 22 C 2.314830 6.472386 7.941182 7.775520 4.816918 23 C 7.397402 5.390797 5.497435 14.498384 4.333290 24 C 2.453697 6.695438 8.589963 5.395712 5.549993 25 C 6.389809 1.323809 1.353345 11.708223 4.126834 26 C 3.743718 7.869915 9.652219 4.833087 6.837285 27 C 2.829702 6.504128 8.578990 4.834629 5.611662 28 C 4.878240 8.727368 10.575637 3.510893 7.936243 29 C 4.214942 7.513464 9.602143 3.512209 6.903756 30 C 5.072153 8.572646 10.557445 2.592131 7.970552 31 C 6.467045 9.703341 11.692504 1.163215 9.288011 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953909 2.732269 4.161703 9.445778 2.160033 34 H 4.058636 3.303134 3.920167 11.106512 2.194103 35 H 2.796798 5.288855 7.173233 9.317558 2.830947 36 H 4.063810 5.509396 6.984552 11.065730 2.767572 37 H 3.259721 6.386860 7.986839 10.144116 3.502147 38 H 3.784305 1.920953 4.054827 9.713930 1.934193 39 H 5.275005 3.556063 4.966225 11.523853 2.708455 40 H 7.583890 6.074437 5.800376 15.062710 4.730981 41 H 7.579307 5.315198 5.866278 13.989918 4.713850 42 H 6.400673 3.228130 2.152204 12.865299 4.014451 43 H 3.358707 7.332362 8.683290 7.747249 5.836504 44 H 7.092510 2.103195 2.149898 11.865643 4.960894 45 H 4.107478 8.278615 9.903411 5.634071 7.128741 46 H 2.448429 5.767276 7.925209 5.654349 4.831225 47 H 5.844944 9.673962 11.445072 3.492675 8.914863 48 H 4.844080 7.654334 9.803549 3.495211 7.231059 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104287 1.395763 3.823897 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567734 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146400 26 C 6.171472 6.703841 8.343152 6.608406 4.731174 27 C 5.220688 5.820196 7.063432 5.376925 4.121369 28 C 7.362930 7.831448 9.446998 7.683561 5.978547 29 C 6.583095 7.086923 8.333332 6.649073 5.506990 30 C 7.545432 8.004268 9.448410 7.706623 6.308485 31 C 8.919913 9.326042 10.747603 9.012791 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358795 6.879177 8.610627 6.916171 4.862344 46 H 4.567008 5.222745 6.218403 4.615525 3.712667 47 H 8.302762 8.732968 10.430682 8.659038 6.875662 48 H 7.045930 7.519729 8.582974 6.977661 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309847 6.820056 4.534111 4.997551 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270602 9.173232 25 C 4.905293 4.346988 7.245188 5.578934 5.080778 26 C 9.131360 9.162627 2.511249 10.497060 10.527949 27 C 8.120323 7.586628 2.481812 9.422046 8.958026 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441337 8.755243 3.761825 10.726033 10.116303 30 C 10.472353 9.980840 4.273642 11.795674 11.354933 31 C 11.817831 11.198613 5.702538 13.126734 12.563012 32 H 2.737932 3.852549 4.308252 3.967819 4.819383 33 H 4.139407 4.492945 3.621680 5.471772 5.749704 34 H 2.893094 4.124676 4.785627 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004090 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801579 7.094396 4.392808 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792389 4.898225 7.949043 6.362534 5.538812 45 H 9.254305 9.553973 2.745193 10.622558 10.893547 46 H 7.358409 6.627610 2.668642 8.615057 7.987272 47 H 11.258206 11.187088 4.656342 12.625293 12.564215 48 H 9.781299 8.837862 4.629392 11.011254 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808012 2.539193 9.807580 0.000000 25 C 2.089958 7.664442 5.631885 7.932290 0.000000 26 C 8.857062 3.028821 11.109147 1.403415 9.055279 27 C 7.962267 3.776223 9.767661 1.402980 7.730368 28 C 9.890759 4.412160 12.213931 2.425587 9.875001 29 C 9.095192 4.958603 11.002273 2.426154 8.670800 30 C 10.003747 5.219999 12.171355 2.803583 9.704537 31 C 11.227677 6.625272 13.442008 4.232498 10.778023 32 H 4.949319 4.213000 4.839761 5.688344 6.038052 33 H 3.201251 3.825262 6.132859 4.645045 3.870572 34 H 2.647805 4.607901 5.110943 6.047228 4.137262 35 H 6.405303 4.866562 5.734296 4.896557 6.523021 36 H 6.152440 5.780686 4.321935 6.396362 6.579981 37 H 7.008544 4.632707 5.936065 5.357777 7.591881 38 H 3.678723 5.670391 5.129835 5.621463 3.142204 39 H 4.691796 7.284383 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984710 6.327351 41 H 5.781851 9.438571 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197942 3.149533 43 H 7.613169 1.080622 9.823963 2.948922 8.471212 44 H 3.135537 8.483205 6.223120 8.494816 1.081424 45 H 9.016615 2.732669 11.352776 2.165018 9.442232 46 H 7.353299 4.039890 8.862678 2.146716 7.014079 47 H 10.746621 5.072575 13.204200 3.408813 10.791504 48 H 9.416264 5.900277 11.155535 3.409578 8.764035 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719260 2.452953 2.453376 1.428916 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727319 4.951767 6.827956 6.189611 7.032436 34 H 7.076067 6.504509 8.294659 7.811367 8.625118 35 H 6.233217 4.686422 7.173818 5.873103 7.024602 36 H 7.689887 6.364696 8.749184 7.605079 8.717517 37 H 6.515953 5.551600 7.614030 6.803184 7.744554 38 H 6.946674 5.273906 7.800525 6.349358 7.545206 39 H 8.816278 7.031306 9.703130 8.107500 9.392807 40 H 11.152203 10.244762 12.389579 11.576166 12.589720 41 H 11.226819 9.501257 12.161816 10.581841 11.873463 42 H 9.178211 8.513854 10.292395 9.702744 10.536510 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616571 8.142317 10.323974 8.960452 10.027122 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349533 3.256749 0.000000 34 H 9.986023 2.608694 1.779507 0.000000 35 H 8.266590 3.059483 4.256100 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054060 2.475975 4.852740 4.878191 1.774342 38 H 8.712028 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947527 4.494091 6.149525 4.651345 6.448836 41 H 13.018723 5.798435 6.603174 6.119731 5.557035 42 H 11.806691 4.913064 3.585199 2.548467 6.840998 43 H 6.636064 5.145942 4.666826 5.390123 5.922850 44 H 11.003066 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841635 5.921458 7.089532 6.700858 46 H 4.598290 5.573131 4.474345 6.004423 3.824919 47 H 2.675034 8.954897 7.711455 9.130699 8.194661 48 H 2.675932 8.049131 6.686549 8.339426 6.087620 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419376 7.185849 4.509528 5.359266 4.685720 43 H 6.815904 5.592982 6.665691 8.345517 9.351618 44 H 7.263751 8.337789 3.666704 4.672417 7.145980 45 H 8.002545 6.731894 7.467774 9.319656 11.188629 46 H 5.531329 4.935322 4.372057 6.015900 9.490371 47 H 9.736093 8.529798 8.827670 10.759597 13.291317 48 H 7.849284 7.213618 6.441315 8.084051 11.919394 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816731 4.166479 9.292094 0.000000 45 H 11.664033 9.214893 2.259811 10.086281 0.000000 46 H 8.483750 7.969202 4.792890 7.401203 4.297257 47 H 13.212225 11.100653 4.707229 11.247408 2.453507 48 H 10.526896 10.113347 6.344821 8.934486 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887899004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2336 1793. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3127 1895. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000002594 -0.000001819 2 9 0.000000363 -0.000001883 -0.000000353 3 9 -0.000000213 0.000001224 0.000000270 4 8 -0.000000220 0.000001198 0.000000497 5 7 -0.000000032 -0.000000759 0.000002628 6 7 0.000000065 -0.000000238 -0.000001285 7 7 -0.000000048 0.000000365 0.000003058 8 7 0.000000046 -0.000000972 0.000004642 9 7 -0.000000341 0.000001885 -0.000000535 10 6 -0.000000012 0.000000069 0.000000183 11 6 0.000000102 -0.000000329 -0.000001359 12 6 0.000000197 -0.000001123 0.000001177 13 6 -0.000000067 0.000000389 0.000000152 14 6 -0.000000094 0.000000896 -0.000002332 15 6 0.000000188 -0.000000879 -0.000001332 16 6 0.000000072 -0.000000617 -0.000000069 17 6 -0.000000324 0.000001672 0.000000466 18 6 0.000000206 -0.000001020 -0.000001381 19 6 0.000000062 -0.000000354 -0.000000076 20 6 -0.000000392 0.000001965 0.000000524 21 6 0.000000108 -0.000001408 0.000003358 22 6 0.000000462 -0.000002354 -0.000001621 23 6 -0.000000178 0.000000950 0.000000241 24 6 0.000000149 -0.000000406 -0.000001200 25 6 -0.000000172 0.000000251 0.000004381 26 6 0.000000293 -0.000001135 -0.000001445 27 6 -0.000000143 0.000000942 -0.000000840 28 6 0.000000131 -0.000000530 -0.000001341 29 6 -0.000000173 0.000001531 -0.000000584 30 6 -0.000000078 0.000000810 -0.000000893 31 6 -0.000000351 0.000001373 -0.000000622 32 1 0.000000247 -0.000001104 -0.000001647 33 1 0.000000198 -0.000001202 0.000001194 34 1 0.000000344 -0.000002025 0.000000833 35 1 -0.000000264 0.000001685 -0.000002004 36 1 -0.000000173 0.000001306 -0.000002289 37 1 -0.000000018 0.000000586 -0.000003355 38 1 -0.000000286 0.000001335 0.000001527 39 1 -0.000000461 0.000002454 0.000000674 40 1 0.000000223 -0.000001150 -0.000000276 41 1 -0.000000568 0.000002986 0.000000728 42 1 0.000000386 -0.000002413 0.000003004 43 1 0.000000638 -0.000003171 -0.000001853 44 1 -0.000000328 0.000001048 0.000005128 45 1 0.000000443 -0.000002184 -0.000001794 46 1 -0.000000274 0.000001496 -0.000000605 47 1 0.000000235 -0.000001132 -0.000001479 48 1 -0.000000475 0.000002566 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005128 RMS 0.000001398 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 0.000000023 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= -4.18D-11 DEPred=-3.55D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.41801418D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78036 0.21964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 -0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 0.00000 2.05960 R24 2.63761 0.00000 -0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 0.00000 0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 -0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 0.00000 0.00000 1.89106 A36 1.98156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.010827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718960 2.571736 2 9 0 -3.568843 -1.114878 1.743977 3 9 0 -7.012116 -1.112373 -1.424085 4 8 0 -0.871095 0.270620 -1.266939 5 7 0 -2.118251 2.042416 0.710891 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809863 2.736463 -0.406725 8 7 0 -3.471567 3.764272 0.718467 9 7 0 8.643710 0.965851 -1.664667 10 6 0 -1.558202 -0.216466 -0.142141 11 6 0 -0.888702 -1.568573 0.262964 12 6 0 -1.428085 0.804228 1.013346 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525818 -0.929201 15 6 0 0.475538 -1.388869 0.874218 16 6 0 -3.968698 -0.894943 0.470485 17 6 0 -3.518007 -0.261949 -1.770236 18 6 0 2.648908 -0.973433 1.062964 19 6 0 -5.305006 -1.120573 0.183583 20 6 0 -4.850695 -0.475116 -2.109717 21 6 0 -3.110351 2.667022 1.365001 22 6 0 2.401548 -1.319445 2.369134 23 6 0 -5.723647 -0.901297 -1.120651 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651663 3.756998 -0.358217 26 6 0 5.123766 -0.594136 1.256833 27 6 0 4.009824 -0.135966 -0.835970 28 6 0 6.332509 -0.201087 0.706614 29 6 0 5.213790 0.258796 -1.397588 30 6 0 6.385041 0.229453 -0.627714 31 6 0 7.630014 0.635287 -1.199675 32 1 0 -1.532178 -2.011898 1.029104 33 1 0 -0.368560 1.026912 1.163426 34 1 0 -1.846971 0.412231 1.940030 35 1 0 -0.149323 -2.116075 -1.698036 36 1 0 -1.796407 -2.689588 -1.361312 37 1 0 -0.407161 -3.491247 -0.606840 38 1 0 -1.060917 1.227220 -1.329400 39 1 0 -2.812354 0.062978 -2.526411 40 1 0 -5.990988 -1.455119 0.952541 41 1 0 -5.211080 -0.316722 -3.119861 42 1 0 -3.525303 2.297362 2.292401 43 1 0 3.084628 -1.357238 3.205624 44 1 0 -2.664894 4.518223 -1.126228 45 1 0 5.105332 -0.931605 2.287838 46 1 0 3.098904 -0.115180 -1.423511 47 1 0 7.238907 -0.227577 1.301986 48 1 0 5.253835 0.591298 -2.429491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082210 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333399 8.719367 3.128161 4.801196 7 N 5.938616 4.748933 6.550724 2.775182 1.351247 8 N 7.163048 4.986707 6.395911 4.786428 2.190048 9 N 9.353605 12.848920 15.794992 9.548458 11.073485 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678656 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095180 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746466 3.664069 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965203 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143882 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602822 25 C 7.080377 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561676 7.726335 27 C 4.975407 8.065395 11.080722 4.916749 6.685164 28 C 6.079800 9.997396 13.544347 7.483939 8.743493 29 C 6.293331 9.428206 12.302585 6.086299 7.834909 30 C 6.767833 10.320463 13.487717 7.284354 8.796855 31 C 8.192770 11.710789 14.747768 8.509193 10.032893 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281910 3.894371 7.443694 2.594454 2.073030 34 H 3.417223 2.309836 6.349835 3.355151 2.059583 35 H 4.381178 4.954086 6.941209 2.530437 5.193520 36 H 4.784084 3.906925 5.449327 3.102892 5.175854 37 H 3.818359 4.601055 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871466 3.456306 6.131592 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697110 44 H 8.014270 6.386473 7.119738 4.612986 3.131045 45 H 4.436514 8.693141 12.674525 7.056874 7.969423 46 H 4.904955 7.449244 10.160074 3.991772 6.035693 47 H 6.779534 10.853116 14.536367 8.521720 9.646691 48 H 7.116724 9.908003 12.424447 6.242526 8.143426 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952026 2.254707 0.000000 9 N 7.611989 10.676829 12.660585 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.423000 1.547222 13 C 4.672473 3.426077 4.412435 11.827511 1.535093 14 C 3.026173 5.382613 7.027505 10.100879 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692219 12.926495 2.578010 17 C 5.501464 3.710444 4.733525 12.223993 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224481 3.868080 20 C 6.836809 4.739312 5.279491 13.578418 3.844316 21 C 6.047575 2.198887 1.323798 12.256869 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497431 14.498384 4.333290 24 C 2.453697 6.695442 8.589968 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708235 4.126834 26 C 3.743719 7.869913 9.652217 4.833087 6.837285 27 C 2.829701 6.504142 8.579006 4.834629 5.611666 28 C 4.878241 8.727368 10.575638 3.510892 7.936243 29 C 4.214942 7.513478 9.602160 3.512208 6.903760 30 C 5.072153 8.572653 10.557455 2.592131 7.970554 31 C 6.467045 9.703350 11.692515 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953912 2.732269 4.161704 9.445785 2.160033 34 H 4.058639 3.303134 3.920167 11.106517 2.194103 35 H 2.796797 5.288856 7.173233 9.317554 2.830947 36 H 4.063809 5.509396 6.984551 11.065727 2.767571 37 H 3.259719 6.386861 7.986838 10.144111 3.502147 38 H 3.784307 1.920954 4.054827 9.713934 1.934193 39 H 5.275005 3.556062 4.966223 11.523853 2.708455 40 H 7.583890 6.074436 5.800372 15.062712 4.730981 41 H 7.579307 5.315197 5.866275 13.989918 4.713850 42 H 6.400676 3.228130 2.152204 12.865309 4.014450 43 H 3.358708 7.332360 8.683289 7.747249 5.836503 44 H 7.092513 2.103195 2.149898 11.865656 4.960894 45 H 4.107479 8.278606 9.903402 5.634070 7.128739 46 H 2.448428 5.767297 7.925232 5.654349 4.831232 47 H 5.844945 9.673958 11.445069 3.492674 8.914862 48 H 4.844079 7.654355 9.803572 3.495211 7.231065 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567737 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171473 6.703839 8.343151 6.608408 4.731174 27 C 5.220688 5.820205 7.063435 5.376919 4.121369 28 C 7.362930 7.831448 9.446998 7.683562 5.978547 29 C 6.583094 7.086932 8.333335 6.649068 5.506990 30 C 7.545432 8.004273 9.448411 7.706621 6.308485 31 C 8.919913 9.326048 10.747605 9.012788 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462838 7.198156 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879171 8.610625 6.916176 4.862345 46 H 4.567007 5.222759 6.218408 4.615516 3.712666 47 H 8.302763 8.732966 10.430681 8.659041 6.875663 48 H 7.045930 7.519742 8.582978 6.977653 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309845 6.820059 4.534108 4.997549 22 C 6.660714 7.300260 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270603 9.173232 25 C 4.905291 4.346986 7.245190 5.578932 5.080776 26 C 9.131360 9.162626 2.511249 10.497060 10.527948 27 C 8.120326 7.586631 2.481812 9.422048 8.958027 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441340 8.755245 3.761825 10.726035 10.116305 30 C 10.472355 9.980841 4.273642 11.795675 11.354933 31 C 11.817833 11.198614 5.702538 13.126736 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492944 3.621682 5.471771 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558648 3.845910 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297347 5.498522 5.576798 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094398 4.392805 5.368607 43 H 7.579190 8.339881 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949046 6.362532 5.538810 45 H 9.254304 9.553971 2.745194 10.622558 10.893546 46 H 7.358414 6.627614 2.668642 8.615060 7.987274 47 H 11.258205 11.187087 4.656342 12.625292 12.564214 48 H 9.781303 8.837865 4.629392 11.011257 10.165679 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808017 2.539194 9.807581 0.000000 25 C 2.089958 7.664441 5.631883 7.932294 0.000000 26 C 8.857061 3.028821 11.109147 1.403415 9.055277 27 C 7.962280 3.776223 9.767663 1.402980 7.730383 28 C 9.890760 4.412160 12.213931 2.425587 9.875001 29 C 9.095206 4.958603 11.002275 2.426154 8.670817 30 C 10.003755 5.219999 12.171356 2.803583 9.704546 31 C 11.227687 6.625272 13.442009 4.232498 10.778034 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645049 3.870572 34 H 2.647805 4.607900 5.110943 6.047231 4.137262 35 H 6.405303 4.866563 5.734296 4.896556 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357775 7.591881 38 H 3.678724 5.670390 5.129835 5.621465 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781849 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168468 8.197947 3.149533 43 H 7.613168 1.080621 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494821 1.081424 45 H 9.016607 2.732669 11.352775 2.165018 9.442223 46 H 7.353319 4.039890 8.862680 2.146716 7.014102 47 H 10.746619 5.072575 13.204199 3.408813 10.791501 48 H 9.416284 5.900278 11.155538 3.409578 8.764059 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809075 6.140962 8.076902 7.520171 8.393513 33 H 5.727317 4.951779 6.827956 6.189623 7.032442 34 H 7.076065 6.504517 8.294659 7.811376 8.625122 35 H 6.233219 4.686416 7.173819 5.873097 7.024600 36 H 7.689889 6.364691 8.749185 7.605074 8.717514 37 H 6.515956 5.551592 7.614031 6.803176 7.744550 38 H 6.946672 5.273914 7.800524 6.349366 7.545210 39 H 8.816277 7.031308 9.703129 8.107502 9.392808 40 H 11.152204 10.244764 12.389579 11.576169 12.589721 41 H 11.226818 9.501258 12.161815 10.581842 11.873463 42 H 9.178210 8.513867 10.292397 9.702758 10.536519 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616569 8.142333 10.323975 8.960469 10.027132 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349539 3.256750 0.000000 34 H 9.986028 2.608694 1.779508 0.000000 35 H 8.266586 3.059483 4.256101 4.744456 0.000000 36 H 9.996917 2.498634 4.714385 4.530198 1.776284 37 H 9.054056 2.475975 4.852741 4.878191 1.774342 38 H 8.712032 4.034416 2.594930 3.459951 3.484898 39 H 10.541861 4.311108 4.529481 4.582908 3.539239 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018723 5.798436 6.603174 6.119731 5.557035 42 H 11.806701 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922850 44 H 11.003078 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921451 7.089526 6.700863 46 H 4.598290 5.573130 4.474363 6.004436 3.824908 47 H 2.675034 8.954898 7.711452 9.130697 8.194663 48 H 2.675932 8.049130 6.686564 8.339438 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592984 6.665689 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002550 6.731902 7.467769 9.319654 11.188629 46 H 5.531321 4.935308 4.372071 6.015904 9.490374 47 H 9.736095 8.529801 8.827667 10.759596 13.291317 48 H 7.849276 7.213606 6.441327 8.084054 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292092 0.000000 45 H 11.664032 9.214885 2.259810 10.086272 0.000000 46 H 8.483752 7.969220 4.792891 7.401227 4.297257 47 H 13.212224 11.100651 4.707229 11.247405 2.453507 48 H 10.526897 10.113366 6.344823 8.934512 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887325500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3385 2499. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002596 -0.000001804 2 9 0.000000357 -0.000001879 -0.000000373 3 9 -0.000000225 0.000001222 0.000000269 4 8 -0.000000247 0.000001247 0.000000533 5 7 0.000000159 -0.000000852 0.000002494 6 7 0.000000081 -0.000000207 -0.000001233 7 7 -0.000000206 0.000000376 0.000003192 8 7 0.000000026 -0.000000793 0.000004494 9 7 -0.000000299 0.000001917 -0.000000549 10 6 -0.000000005 0.000000077 0.000000151 11 6 0.000000096 -0.000000302 -0.000001323 12 6 0.000000178 -0.000001101 0.000001169 13 6 -0.000000068 0.000000374 0.000000177 14 6 -0.000000099 0.000000891 -0.000002309 15 6 0.000000200 -0.000000899 -0.000001373 16 6 0.000000106 -0.000000615 -0.000000080 17 6 -0.000000322 0.000001669 0.000000475 18 6 0.000000209 -0.000001025 -0.000001383 19 6 0.000000078 -0.000000352 -0.000000041 20 6 -0.000000375 0.000001971 0.000000512 21 6 0.000000146 -0.000001440 0.000003359 22 6 0.000000486 -0.000002341 -0.000001695 23 6 -0.000000201 0.000000954 0.000000204 24 6 0.000000103 -0.000000415 -0.000001222 25 6 -0.000000143 0.000000219 0.000004395 26 6 0.000000271 -0.000001154 -0.000001447 27 6 -0.000000147 0.000000946 -0.000000808 28 6 0.000000154 -0.000000540 -0.000001350 29 6 -0.000000217 0.000001537 -0.000000577 30 6 -0.000000076 0.000000806 -0.000000883 31 6 -0.000000364 0.000001356 -0.000000619 32 1 0.000000247 -0.000001101 -0.000001660 33 1 0.000000182 -0.000001199 0.000001196 34 1 0.000000341 -0.000002031 0.000000853 35 1 -0.000000254 0.000001689 -0.000002020 36 1 -0.000000176 0.000001302 -0.000002296 37 1 -0.000000014 0.000000576 -0.000003360 38 1 -0.000000271 0.000001285 0.000001519 39 1 -0.000000469 0.000002447 0.000000680 40 1 0.000000211 -0.000001150 -0.000000270 41 1 -0.000000565 0.000002981 0.000000736 42 1 0.000000351 -0.000002453 0.000003093 43 1 0.000000636 -0.000003173 -0.000001849 44 1 -0.000000336 0.000001033 0.000005156 45 1 0.000000443 -0.000002197 -0.000001790 46 1 -0.000000260 0.000001504 -0.000000590 47 1 0.000000234 -0.000001141 -0.000001477 48 1 -0.000000477 0.000002579 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005156 RMS 0.000001399 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 0.000000014 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= -9.09D-13 DEPred=-2.01D-12 R= 4.52D-01 Trust test= 4.52D-01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.01949281D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.564154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718978 2.571736 2 9 0 -3.568843 -1.114867 1.743984 3 9 0 -7.012121 -1.112367 -1.424072 4 8 0 -0.871096 0.270604 -1.266947 5 7 0 -2.118237 2.042416 0.710876 6 7 0 1.546815 -1.022801 0.238437 7 7 0 -1.809850 2.736455 -0.406745 8 7 0 -3.471541 3.764282 0.718448 9 7 0 8.643697 0.965890 -1.664654 10 6 0 -1.558202 -0.216473 -0.142145 11 6 0 -0.888706 -1.568581 0.262967 12 6 0 -1.428077 0.804226 1.013337 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805904 -2.525831 -0.929194 15 6 0 0.475536 -1.388878 0.874220 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518009 -0.261959 -1.770234 18 6 0 2.648904 -0.973441 1.062964 19 6 0 -5.305008 -1.120564 0.183593 20 6 0 -4.850699 -0.475123 -2.109712 21 6 0 -3.110330 2.667034 1.364987 22 6 0 2.401547 -1.319462 2.369133 23 6 0 -5.723651 -0.901294 -1.120642 24 6 0 3.943667 -0.566211 0.497774 25 6 0 -2.651641 3.756997 -0.358239 26 6 0 5.123766 -0.594164 1.256826 27 6 0 4.009812 -0.135930 -0.835956 28 6 0 6.332508 -0.201105 0.706609 29 6 0 5.213776 0.258843 -1.397572 30 6 0 6.385031 0.229473 -0.627706 31 6 0 7.630003 0.635317 -1.199664 32 1 0 -1.532183 -2.011900 1.029109 33 1 0 -0.368551 1.026906 1.163414 34 1 0 -1.846963 0.412236 1.940024 35 1 0 -0.149328 -2.116094 -1.698031 36 1 0 -1.796414 -2.689600 -1.361304 37 1 0 -0.407171 -3.491260 -0.606829 38 1 0 -1.060914 1.227204 -1.329412 39 1 0 -2.812357 0.062961 -2.526413 40 1 0 -5.990991 -1.455103 0.952554 41 1 0 -5.211085 -0.316734 -3.119856 42 1 0 -3.525280 2.297381 2.292391 43 1 0 3.084629 -1.357258 3.205622 44 1 0 -2.664870 4.518217 -1.126253 45 1 0 5.105338 -0.931664 2.287820 46 1 0 3.098887 -0.115123 -1.423490 47 1 0 7.238909 -0.227617 1.301974 48 1 0 5.253815 0.591374 -2.429465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617029 4.273531 6.296784 0.000000 5 N 5.082221 3.624915 6.201674 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128157 4.801183 7 N 5.938627 4.748934 6.550726 2.775181 1.351247 8 N 7.163059 4.986711 6.395921 4.786428 2.190048 9 N 9.353604 12.848910 15.794989 9.548448 11.073449 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678666 2.966419 6.387162 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918586 14 C 3.914543 4.095184 6.384349 2.817512 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479948 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256530 9.976977 4.400742 5.651990 19 C 6.534989 2.334336 2.344971 4.868161 4.520839 20 C 7.403646 4.111375 2.355404 4.135651 4.664769 21 C 5.965214 3.828400 6.106283 4.205250 1.342482 22 C 1.712683 6.006515 10.151278 5.143887 5.872009 23 C 7.496052 3.590946 1.340439 4.994201 5.001890 24 C 3.979873 7.634911 11.136475 5.195810 6.602804 25 C 7.080388 5.384762 6.622725 4.018834 2.089812 26 C 4.705028 8.721806 12.439273 6.561678 7.726333 27 C 4.975406 8.065383 11.080718 4.916734 6.685122 28 C 6.079799 9.997392 13.544346 7.483938 8.743483 29 C 6.293331 9.428194 12.302580 6.086285 7.834864 30 C 6.767833 10.320454 13.487714 7.284346 8.796825 31 C 8.192769 11.710779 14.747764 8.509184 10.032859 32 H 2.768924 2.337455 6.070995 3.304350 4.108797 33 H 3.281922 3.894371 7.443695 2.594455 2.073030 34 H 3.417232 2.309837 6.349835 3.355151 2.059583 35 H 4.381173 4.954089 6.941214 2.530436 5.193519 36 H 4.784079 3.906930 5.449331 3.102890 5.175856 37 H 3.818349 4.601058 7.067701 3.847415 5.940174 38 H 5.212760 4.606600 6.395266 0.977250 2.438294 39 H 6.468850 4.493978 4.498285 2.323331 3.857472 40 H 6.936274 2.570783 2.609315 5.841025 5.223913 41 H 8.359245 5.195278 2.598547 4.755392 5.459470 42 H 5.871476 3.456311 6.131601 4.880718 2.132127 43 H 2.447494 6.816438 11.110283 6.188825 6.697115 44 H 8.014281 6.386475 7.119744 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056881 7.969438 46 H 4.904954 7.449228 10.160068 3.991748 6.035634 47 H 6.779534 10.853114 14.536367 8.521723 9.646690 48 H 7.116723 9.907988 12.424441 6.242505 8.143366 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952012 2.254707 0.000000 9 N 7.611989 10.676791 12.660535 0.000000 10 C 3.230501 2.975420 4.499767 10.382425 0.000000 11 C 2.496044 4.453128 5.942889 10.050172 1.562221 12 C 3.576099 2.428145 3.608966 10.422975 1.547222 13 C 4.672469 3.426078 4.412440 11.827503 1.535093 14 C 3.026177 5.382612 7.027508 10.100890 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314763 4.692225 12.926487 2.578010 17 C 5.501462 3.710445 4.733532 12.223987 2.548253 18 C 1.377274 5.983633 7.747552 6.865744 4.441287 19 C 6.852740 5.238437 5.244940 14.224474 3.868080 20 C 6.836808 4.739314 5.279500 13.578413 3.844315 21 C 6.047561 2.198887 1.323798 12.256825 3.604880 22 C 2.314830 6.472389 7.941182 7.775519 4.816919 23 C 7.397400 5.390798 5.497441 14.498380 4.333290 24 C 2.453697 6.695425 8.589946 5.395712 5.549988 25 C 6.389798 1.323809 1.353345 11.708188 4.126835 26 C 3.743718 7.869912 9.652212 4.833087 6.837284 27 C 2.829702 6.504097 8.578954 4.834629 5.611652 28 C 4.878240 8.727359 10.575623 3.510892 7.936240 29 C 4.214942 7.513429 9.602102 3.512208 6.903745 30 C 5.072153 8.572623 10.557415 2.592131 7.970545 31 C 6.467045 9.703315 11.692469 1.163215 9.288003 32 H 3.329220 4.968465 6.100975 10.939475 2.143845 33 H 2.953896 2.732270 4.161703 9.445755 2.160033 34 H 4.058628 3.303134 3.920168 11.106493 2.194103 35 H 2.796801 5.288854 7.173234 9.317565 2.830948 36 H 4.063812 5.509395 6.984556 11.065737 2.767571 37 H 3.259728 6.386860 7.986840 10.144130 3.502147 38 H 3.784299 1.920952 4.054827 9.713915 1.934193 39 H 5.275003 3.556063 4.966229 11.523848 2.708455 40 H 7.583888 6.074437 5.800380 15.062704 4.730982 41 H 7.579306 5.315199 5.866284 13.989915 4.713850 42 H 6.400663 3.228130 2.152204 12.865266 4.014452 43 H 3.358708 7.332366 8.683292 7.747247 5.836506 44 H 7.092499 2.103195 2.149898 11.865605 4.960895 45 H 4.107477 8.278623 9.903418 5.634070 7.128744 46 H 2.448430 5.767232 7.925163 5.654349 4.831210 47 H 5.844944 9.673959 11.445064 3.492674 8.914862 48 H 4.844080 7.654288 9.803496 3.495211 7.231046 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823900 4.489788 17 C 3.571331 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447959 5.911970 4.279522 2.220753 19 C 4.439678 4.407254 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629882 6.126948 5.435964 22 C 3.914558 4.584131 6.196349 4.756262 2.439078 23 C 5.073100 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567723 7.048562 5.332427 3.584192 25 C 5.644077 3.478100 4.237804 6.573177 6.146399 26 C 6.171472 6.703837 8.343151 6.608404 4.731174 27 C 5.220689 5.820173 7.063425 5.376936 4.121370 28 C 7.362930 7.831440 9.446996 7.683562 5.978547 29 C 6.583095 7.086899 8.333324 6.649085 5.506990 30 C 7.545432 8.004251 9.448404 7.706630 6.308485 31 C 8.919913 9.326024 10.747597 9.012798 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146351 2.575291 34 H 2.766661 1.089895 2.829638 4.236562 3.126332 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442557 37 H 2.164513 4.703019 4.013849 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782919 3.749741 39 H 3.760718 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091998 3.427693 5.618947 6.467340 41 H 5.629705 5.714104 3.427708 5.393027 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621943 43 H 4.948865 5.462842 7.198157 5.796422 3.499114 44 H 6.491055 4.461079 5.036187 7.287880 6.982680 45 H 6.358794 6.879182 8.610628 6.916165 4.862343 46 H 4.567009 5.222713 6.218393 4.615543 3.712667 47 H 8.302761 8.732964 10.430681 8.659037 6.875662 48 H 7.045932 7.519699 8.582963 6.977677 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823785 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771546 4.309851 6.820048 4.534115 4.997556 22 C 6.660713 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804681 1.470268 9.270599 9.173231 25 C 4.905295 4.346991 7.245181 5.578937 5.080782 26 C 9.131359 9.162627 2.511249 10.497059 10.527949 27 C 8.120316 7.586623 2.481812 9.422041 8.958022 28 C 10.327247 10.157320 3.780532 11.685492 11.535635 29 C 9.441330 8.755237 3.761825 10.726027 10.116299 30 C 10.472348 9.980836 4.273642 11.795670 11.354930 31 C 11.817825 11.198608 5.702537 13.126729 12.563008 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621672 5.471772 5.749704 34 H 2.893094 4.124676 4.785620 4.170444 5.119590 35 H 4.558652 3.845913 4.093758 5.577869 4.996515 36 H 3.360821 3.004090 5.346320 4.142320 3.846126 37 H 4.537180 4.632409 4.297350 5.498525 5.576799 38 H 4.024718 2.906760 4.932449 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702274 4.801583 7.094387 4.392813 5.368615 43 H 7.579190 8.339883 2.219944 8.920464 9.591682 44 H 5.792392 4.898229 7.949036 6.362537 5.538816 45 H 9.254307 9.553975 2.745193 10.622559 10.893549 46 H 7.358400 6.627602 2.668642 8.615049 7.987266 47 H 11.258205 11.187088 4.656342 12.625292 12.564215 48 H 9.781290 8.837854 4.629392 11.011246 10.165670 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073535 8.852810 0.000000 24 C 7.807996 2.539193 9.807578 0.000000 25 C 2.089958 7.664444 5.631889 7.932274 0.000000 26 C 8.857056 3.028821 11.109147 1.403415 9.055274 27 C 7.962234 3.776222 9.767657 1.402980 7.730333 28 C 9.890746 4.412160 12.213930 2.425587 9.874989 29 C 9.095155 4.958602 11.002268 2.426154 8.670760 30 C 10.003720 5.219999 12.171352 2.803583 9.704509 31 C 11.227647 6.625271 13.442004 4.232498 10.777990 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825263 6.132860 4.645031 3.870572 34 H 2.647806 4.607901 5.110944 6.047218 4.137263 35 H 6.405304 4.866560 5.734300 4.896560 6.523021 36 H 6.152444 5.780685 4.321938 6.396365 6.579982 37 H 7.008546 4.632704 5.936067 5.357784 7.591882 38 H 3.678723 5.670395 5.129835 5.621457 3.142203 39 H 4.691800 7.284385 3.373665 7.428690 4.286340 40 H 5.045822 8.512332 2.162479 9.984707 6.327354 41 H 5.781856 9.438572 2.145062 9.846775 5.547302 42 H 1.081159 6.943683 5.168476 8.197926 3.149534 43 H 7.613171 1.080622 9.823963 2.948922 8.471216 44 H 3.135538 8.483207 6.223124 8.494800 1.081424 45 H 9.016621 2.732670 11.352777 2.165018 9.442240 46 H 7.353256 4.039889 8.862672 2.146716 7.014032 47 H 10.746615 5.072575 13.204199 3.408813 10.791499 48 H 9.416218 5.900277 11.155529 3.409578 8.763982 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140964 8.076902 7.520174 8.393514 33 H 5.727315 4.951739 6.827947 6.189583 7.032416 34 H 7.076063 6.504488 8.294652 7.811345 8.625102 35 H 6.233215 4.686434 7.173818 5.873115 7.024608 36 H 7.689886 6.364706 8.749185 7.605089 8.717522 37 H 6.515952 5.551619 7.614033 6.803204 7.744566 38 H 6.946673 5.273887 7.800521 6.349338 7.545194 39 H 8.816278 7.031301 9.703129 8.107494 9.392804 40 H 11.152202 10.244757 12.389577 11.576160 12.589716 41 H 11.226819 9.501254 12.161815 10.581837 11.873461 42 H 9.178204 8.513822 10.292382 9.702709 10.536484 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616567 8.142280 10.323962 8.960409 10.027093 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349511 3.256750 0.000000 34 H 9.986005 2.608695 1.779508 0.000000 35 H 8.266596 3.059483 4.256098 4.744456 0.000000 36 H 9.996926 2.498634 4.714383 4.530200 1.776284 37 H 9.054074 2.475975 4.852739 4.878191 1.774342 38 H 8.712014 4.034416 2.594931 3.459951 3.484897 39 H 10.541856 4.311106 4.529482 4.582908 3.539240 40 H 13.947522 4.494091 6.149525 4.651346 6.448840 41 H 13.018720 5.798433 6.603175 6.119731 5.557038 42 H 11.806661 4.913066 3.585197 2.548467 6.841000 43 H 6.636063 5.145942 4.666829 5.390125 5.922847 44 H 11.003031 6.969289 4.764967 5.189423 7.118213 45 H 4.581693 6.841634 5.921464 7.089536 6.700851 46 H 4.598290 5.573133 4.474307 6.004396 3.824939 47 H 2.675034 8.954897 7.711451 9.130695 8.194658 48 H 2.675932 8.049133 6.686513 8.339399 6.087637 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946959 6.144645 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419381 7.185851 4.509528 5.359270 4.685726 43 H 6.815902 5.592978 6.665696 8.345519 9.351618 44 H 7.263752 8.337789 3.666703 4.672420 7.145983 45 H 8.002539 6.731885 7.467780 9.319658 11.188630 46 H 5.531344 4.935350 4.372029 6.015892 9.490364 47 H 9.736091 8.529797 8.827670 10.759598 13.291316 48 H 7.849298 7.213644 6.441288 8.084043 11.919386 41 42 43 44 45 41 H 0.000000 42 H 6.242432 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816736 4.166479 9.292098 0.000000 45 H 11.664035 9.214897 2.259813 10.086289 0.000000 46 H 8.483746 7.969162 4.792889 7.401154 4.297256 47 H 13.212225 11.100645 4.707229 11.247403 2.453508 48 H 10.526891 10.113303 6.344820 8.934429 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740140 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890781955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2724 1501. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 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 0.000000533 -0.000002733 -0.000001880 2 9 0.000000364 -0.000001861 -0.000000401 3 9 -0.000000292 0.000001219 0.000000238 4 8 -0.000000153 0.000001232 0.000000465 5 7 -0.000000274 -0.000000608 0.000002778 6 7 0.000000022 -0.000000426 -0.000001206 7 7 0.000000209 0.000000289 0.000003013 8 7 0.000000179 -0.000001095 0.000004744 9 7 -0.000000393 0.000001877 -0.000000515 10 6 -0.000000061 0.000000023 0.000000244 11 6 0.000000106 -0.000000314 -0.000001349 12 6 0.000000199 -0.000001120 0.000001073 13 6 -0.000000145 0.000000377 0.000000179 14 6 -0.000000127 0.000000881 -0.000002326 15 6 0.000000190 -0.000000663 -0.000001357 16 6 0.000000153 -0.000000627 -0.000000069 17 6 -0.000000294 0.000001687 0.000000505 18 6 0.000000251 -0.000000986 -0.000001386 19 6 0.000000011 -0.000000339 -0.000000141 20 6 -0.000000439 0.000001952 0.000000501 21 6 0.000000144 -0.000001441 0.000003251 22 6 0.000000458 -0.000002263 -0.000001587 23 6 -0.000000059 0.000000946 0.000000337 24 6 0.000000139 -0.000000428 -0.000001201 25 6 -0.000000378 0.000000263 0.000004406 26 6 0.000000327 -0.000001111 -0.000001475 27 6 -0.000000173 0.000000936 -0.000000846 28 6 0.000000049 -0.000000549 -0.000001335 29 6 -0.000000180 0.000001522 -0.000000528 30 6 -0.000000068 0.000000805 -0.000000887 31 6 -0.000000234 0.000001399 -0.000000678 32 1 0.000000266 -0.000001138 -0.000001651 33 1 0.000000191 -0.000001193 0.000001193 34 1 0.000000324 -0.000001997 0.000000831 35 1 -0.000000261 0.000001690 -0.000001999 36 1 -0.000000173 0.000001304 -0.000002288 37 1 -0.000000018 0.000000578 -0.000003371 38 1 -0.000000287 0.000001374 0.000001480 39 1 -0.000000455 0.000002458 0.000000672 40 1 0.000000254 -0.000001151 -0.000000263 41 1 -0.000000571 0.000002988 0.000000724 42 1 0.000000384 -0.000002369 0.000002981 43 1 0.000000660 -0.000003160 -0.000001850 44 1 -0.000000316 0.000001036 0.000005127 45 1 0.000000442 -0.000002184 -0.000001778 46 1 -0.000000270 0.000001488 -0.000000612 47 1 0.000000246 -0.000001129 -0.000001465 48 1 -0.000000481 0.000002561 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005127 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000047 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -1.86D-11 DEPred=-2.56D-12 R= 7.27D+00 Trust test= 7.27D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.24940512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 -0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 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-0.98498 D11 1.10104 0.00000 0.00000 -0.00000 -0.00000 1.10104 D12 -3.12288 -0.00000 0.00000 -0.00000 -0.00000 -3.12288 D13 2.12110 -0.00000 0.00000 -0.00001 -0.00001 2.12109 D14 -2.07607 0.00000 0.00000 -0.00001 -0.00001 -2.07608 D15 -0.01680 -0.00000 0.00000 -0.00001 -0.00001 -0.01681 D16 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D18 -3.11348 0.00000 0.00000 0.00001 0.00001 -3.11348 D19 0.03504 0.00000 0.00000 0.00001 0.00001 0.03504 D20 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00705 D21 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11972 D22 0.00375 0.00000 0.00000 0.00000 0.00000 0.00376 D23 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13434 D24 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00001 -0.00001 -0.91719 D31 1.25163 0.00000 0.00000 -0.00001 -0.00001 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00001 -0.00001 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00001 -0.00001 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00001 -0.00001 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00001 -0.00001 1.22980 D36 1.17901 0.00000 0.00000 -0.00001 -0.00001 1.17901 D37 -2.93536 0.00000 0.00000 -0.00001 -0.00001 -2.93537 D38 -0.88697 0.00000 0.00000 -0.00001 -0.00001 -0.88697 D39 1.15990 0.00000 0.00000 0.00001 0.00001 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92468 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07258 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96683 0.00000 0.00000 0.00001 0.00001 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 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-2.16756 -0.00000 0.00000 -0.00003 -0.00003 -2.16759 D66 0.94315 -0.00000 0.00000 -0.00004 -0.00004 0.94312 D67 -0.10331 -0.00000 0.00000 -0.00003 -0.00003 -0.10334 D68 3.00741 -0.00000 0.00000 -0.00004 -0.00004 3.00737 D69 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D70 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D72 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D73 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D79 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00131 D86 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D87 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D88 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05427 -0.00000 0.00000 -0.00006 -0.00006 -3.05432 D90 0.08791 -0.00000 0.00000 -0.00006 -0.00006 0.08785 D91 0.09129 -0.00000 0.00000 -0.00006 -0.00006 0.09123 D92 -3.04972 -0.00000 0.00000 -0.00007 -0.00007 -3.04979 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 -0.00001 -0.00001 -3.13700 D102 0.01134 -0.00000 0.00000 -0.00001 -0.00001 0.01133 D103 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00182 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00001 0.00001 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.091445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718924 2.571738 2 9 0 -3.568844 -1.114898 1.743966 3 9 0 -7.012106 -1.112384 -1.424108 4 8 0 -0.871094 0.270651 -1.266925 5 7 0 -2.118278 2.042416 0.710917 6 7 0 1.546828 -1.022792 0.238431 7 7 0 -1.809891 2.736478 -0.406690 8 7 0 -3.471617 3.764253 0.718500 9 7 0 8.643735 0.965778 -1.664690 10 6 0 -1.558204 -0.216452 -0.142135 11 6 0 -0.888696 -1.568558 0.262959 12 6 0 -1.428101 0.804232 1.013362 13 6 0 -3.036803 -0.461670 -0.473981 14 6 0 -0.805886 -2.525793 -0.929214 15 6 0 0.475544 -1.388850 0.874216 16 6 0 -3.968696 -0.894953 0.470474 17 6 0 -3.518002 -0.261931 -1.770238 18 6 0 2.648914 -0.973418 1.062962 19 6 0 -5.305001 -1.120590 0.183565 20 6 0 -4.850688 -0.475104 -2.109726 21 6 0 -3.110392 2.667001 1.365026 22 6 0 2.401549 -1.319411 2.369137 23 6 0 -5.723640 -0.901302 -1.120668 24 6 0 3.943682 -0.566210 0.497768 25 6 0 -2.651706 3.757000 -0.358178 26 6 0 5.123766 -0.594087 1.256846 27 6 0 4.009848 -0.136032 -0.835994 28 6 0 6.332514 -0.201057 0.706622 29 6 0 5.213818 0.258712 -1.397617 30 6 0 6.385059 0.229416 -0.627727 31 6 0 7.630037 0.635230 -1.199693 32 1 0 -1.532168 -2.011894 1.029096 33 1 0 -0.368578 1.026926 1.163449 34 1 0 -1.846986 0.412223 1.940041 35 1 0 -0.149314 -2.116040 -1.698045 36 1 0 -1.796395 -2.689565 -1.361325 37 1 0 -0.407144 -3.491223 -0.606861 38 1 0 -1.060924 1.227250 -1.329379 39 1 0 -2.812349 0.063009 -2.526408 40 1 0 -5.990983 -1.455149 0.952518 41 1 0 -5.211071 -0.316702 -3.119869 42 1 0 -3.525346 2.297327 2.292419 43 1 0 3.084627 -1.357199 3.205629 44 1 0 -2.664941 4.518233 -1.126180 45 1 0 5.105323 -0.931500 2.287868 46 1 0 3.098935 -0.115282 -1.423549 47 1 0 7.238903 -0.227509 1.302007 48 1 0 5.253873 0.591162 -2.429536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437271 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617009 4.273531 6.296787 0.000000 5 N 5.082190 3.624909 6.201665 2.933680 0.000000 6 N 2.562474 5.333406 8.719370 3.128168 4.801223 7 N 5.938596 4.748930 6.550719 2.775184 1.351247 8 N 7.163028 4.986697 6.395890 4.786427 2.190047 9 N 9.353606 12.848939 15.794999 9.548476 11.073553 10 C 3.865662 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678638 2.966416 6.387158 2.407213 1.449454 13 C 5.018515 2.372564 4.138744 2.419784 2.918581 14 C 3.914558 4.095174 6.384341 2.817516 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304435 16 C 5.229343 1.352789 3.591526 3.737958 3.479942 17 C 6.259272 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256540 9.976980 4.400743 5.652018 19 C 6.534987 2.334336 2.344971 4.868162 4.520831 20 C 7.403642 4.111375 2.355404 4.135654 4.664761 21 C 5.965184 3.828386 6.106258 4.205249 1.342482 22 C 1.712683 6.006518 10.151279 5.143873 5.872002 23 C 7.496049 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634927 11.136481 5.195820 6.602857 25 C 7.080356 5.384751 6.622703 4.018835 2.089811 26 C 4.705029 8.721812 12.439274 6.561672 7.726343 27 C 4.975408 8.065416 11.080731 4.916776 6.685244 28 C 6.079800 9.997403 13.544349 7.483940 8.743515 29 C 6.293332 9.428229 12.302594 6.086327 7.834995 30 C 6.767834 10.320479 13.487723 7.284369 8.796913 31 C 8.192771 11.710807 14.747775 8.509210 10.032957 32 H 2.768926 2.337453 6.071000 3.304352 4.108794 33 H 3.281890 3.894369 7.443692 2.594454 2.073030 34 H 3.417206 2.309835 6.349834 3.355151 2.059582 35 H 4.381186 4.954080 6.941202 2.530439 5.193522 36 H 4.784092 3.906914 5.449320 3.102897 5.175851 37 H 3.818377 4.601049 7.067694 3.847418 5.940174 38 H 5.212736 4.606600 6.395265 0.977250 2.438298 39 H 6.468841 4.493978 4.498285 2.323335 3.857467 40 H 6.936272 2.570782 2.609316 5.841026 5.223905 41 H 8.359241 5.195278 2.598546 4.755396 5.459462 42 H 5.871449 3.456295 6.131574 4.880717 2.132128 43 H 2.447494 6.816440 11.110284 6.188809 6.697103 44 H 8.014250 6.386466 7.119722 4.612987 3.131044 45 H 4.436514 8.693137 12.674524 7.056860 7.969401 46 H 4.904957 7.449272 10.160086 3.991817 6.035802 47 H 6.779534 10.853119 14.536367 8.521715 9.646698 48 H 7.116725 9.908032 12.424459 6.242564 8.143537 6 7 8 9 10 6 N 0.000000 7 N 5.080931 0.000000 8 N 6.952054 2.254708 0.000000 9 N 7.611989 10.676902 12.660680 0.000000 10 C 3.230517 2.975421 4.499761 10.382456 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576135 2.428144 3.608964 10.423049 1.547222 13 C 4.672480 3.426075 4.412425 11.827527 1.535093 14 C 3.026164 5.382616 7.027500 10.100858 2.553142 15 C 1.298411 4.886948 6.492980 8.871847 2.558050 16 C 5.521883 4.314759 4.692206 12.926511 2.578009 17 C 5.501469 3.710440 4.733511 12.224004 2.548253 18 C 1.377274 5.983656 7.747585 6.865745 4.441295 19 C 6.852747 5.238432 5.244916 14.224494 3.868079 20 C 6.836813 4.739308 5.279474 13.578426 3.844316 21 C 6.047602 2.198888 1.323797 12.256951 3.604875 22 C 2.314830 6.472378 7.941178 7.775521 4.816913 23 C 7.397406 5.390792 5.497413 14.498393 4.333290 24 C 2.453698 6.695476 8.590011 5.395712 5.550005 25 C 6.389839 1.323810 1.353345 11.708326 4.126832 26 C 3.743721 7.869918 9.652230 4.833087 6.837286 27 C 2.829700 6.504227 8.579102 4.834629 5.611694 28 C 4.878241 8.727389 10.575670 3.510893 7.936249 29 C 4.214940 7.513571 9.602268 3.512208 6.903788 30 C 5.072153 8.572714 10.557531 2.592130 7.970572 31 C 6.467045 9.703418 11.692603 1.163215 9.288033 32 H 3.329218 4.968465 6.100967 10.939471 2.143846 33 H 2.953944 2.732267 4.161704 9.445841 2.160034 34 H 4.058660 3.303133 3.920165 11.106564 2.194103 35 H 2.796789 5.288860 7.173230 9.317534 2.830947 36 H 4.063802 5.509397 6.984541 11.065707 2.767571 37 H 3.259704 6.386863 7.986833 10.144075 3.502147 38 H 3.784322 1.920957 4.054828 9.713971 1.934194 39 H 5.275009 3.556060 4.966212 11.523863 2.708456 40 H 7.583894 6.074432 5.800356 15.062724 4.730980 41 H 7.579310 5.315193 5.866257 13.989924 4.713851 42 H 6.400703 3.228131 2.152203 12.865390 4.014447 43 H 3.358707 7.332349 8.683284 7.747252 5.836498 44 H 7.092540 2.103195 2.149897 11.865753 4.960892 45 H 4.107482 8.278580 9.903378 5.634070 7.128730 46 H 2.448425 5.767418 7.925359 5.654348 4.831272 47 H 5.844946 9.673962 11.445081 3.492675 8.914862 48 H 4.844077 7.654479 9.803714 3.495210 7.231102 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823890 4.489790 17 C 3.571333 3.640443 1.397044 3.631524 4.920517 18 C 3.675443 4.447982 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827835 20 C 4.745804 4.806712 2.442544 4.686081 6.173134 21 C 4.908202 2.534498 3.629868 6.126940 5.435969 22 C 3.914558 4.584125 6.196347 4.756271 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940821 5.567764 7.048574 5.332414 3.584192 25 C 5.644076 3.478099 4.237793 6.573175 6.146402 26 C 6.171475 6.703845 8.343152 6.608413 4.731176 27 C 5.220686 5.820266 7.063454 5.376889 4.121368 28 C 7.362931 7.831464 9.447002 7.683561 5.978548 29 C 6.583092 7.086995 8.333355 6.649038 5.506989 30 C 7.545432 8.004315 9.448425 7.706605 6.308485 31 C 8.919912 9.326094 10.747620 9.012769 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575301 34 H 2.766662 1.089895 2.829639 4.236561 3.126339 35 H 2.166094 4.185094 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699910 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408775 2.736467 3.782923 3.749739 39 H 3.760721 3.872406 2.130287 3.644012 4.947967 40 H 5.149922 5.091994 3.427693 5.618935 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031345 42 H 5.100558 2.874675 3.937474 6.406002 5.621950 43 H 4.948865 5.462832 7.198153 5.796432 3.499115 44 H 6.491054 4.461078 5.036177 7.287879 6.982683 45 H 6.358801 6.879153 8.610619 6.916196 4.862348 46 H 4.567003 5.222843 6.218436 4.615469 3.712664 47 H 8.302764 8.732970 10.430682 8.659047 6.875664 48 H 7.045926 7.519822 8.583005 6.977611 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003734 0.000000 20 C 2.758916 1.391670 8.158327 2.425333 0.000000 21 C 3.771528 4.309834 6.820081 4.534094 4.997535 22 C 6.660714 7.300258 1.373678 8.012938 8.565512 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919252 7.804688 1.470268 9.270609 9.173236 25 C 4.905282 4.346975 7.245210 5.578920 5.080763 26 C 9.131362 9.162626 2.511250 10.497063 10.527948 27 C 8.120344 7.586645 2.481812 9.422063 8.958038 28 C 10.327255 10.157322 3.780533 11.685499 11.535636 29 C 9.441360 8.755261 3.761825 10.726051 10.116316 30 C 10.472369 9.980850 4.273643 11.795686 11.354940 31 C 11.817848 11.198624 5.702538 13.126748 12.563020 32 H 2.737934 3.852554 4.308251 3.967822 4.819388 33 H 4.139406 4.492943 3.621703 5.471770 5.749702 34 H 2.893093 4.124676 4.785644 4.170442 5.119589 35 H 4.558642 3.845905 4.093755 5.577857 4.996505 36 H 3.360806 3.004089 5.346316 4.142305 3.846121 37 H 4.537172 4.632408 4.297341 5.498516 5.576796 38 H 4.024718 2.906759 4.932457 5.080703 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654022 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702255 4.801566 7.094421 4.392789 5.368593 43 H 7.579190 8.339878 2.219944 8.920466 9.591679 44 H 5.792379 4.898213 7.949065 6.362521 5.538796 45 H 9.254300 9.553966 2.745195 10.622555 10.893543 46 H 7.358438 6.627635 2.668642 8.615079 7.987290 47 H 11.258207 11.187086 4.656342 12.625294 12.564213 48 H 9.781328 8.837886 4.629392 11.011277 10.165694 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073512 8.852810 0.000000 24 C 7.808057 2.539194 9.807585 0.000000 25 C 2.089957 7.664436 5.631869 7.932335 0.000000 26 C 8.857074 3.028820 11.109148 1.403416 9.055287 27 C 7.962368 3.776225 9.767674 1.402980 7.730479 28 C 9.890790 4.412160 12.213933 2.425587 9.875030 29 C 9.095303 4.958605 11.002287 2.426154 8.670924 30 C 10.003823 5.220001 12.171364 2.803584 9.704619 31 C 11.227764 6.625273 13.442018 4.232498 10.778118 32 H 4.949313 4.213000 4.839765 5.688343 6.038049 33 H 3.201253 3.825257 6.132857 4.645084 3.870571 34 H 2.647804 4.607899 5.110942 6.047258 4.137260 35 H 6.405300 4.866569 5.734288 4.896548 6.523022 36 H 6.152429 5.780692 4.321927 6.396354 6.579975 37 H 7.008538 4.632718 5.936061 5.357759 7.591880 38 H 3.678725 5.670381 5.129835 5.621481 3.142206 39 H 4.691786 7.284379 3.373665 7.428695 4.286327 40 H 5.045800 8.512334 2.162480 9.984718 6.327337 41 H 5.781835 9.438570 2.145062 9.846779 5.547282 42 H 1.081159 6.943685 5.168451 8.197987 3.149533 43 H 7.613164 1.080621 9.823963 2.948924 8.471202 44 H 3.135537 8.483198 6.223104 8.494862 1.081424 45 H 9.016586 2.732667 11.352773 2.165018 9.442197 46 H 7.353434 4.039893 8.862696 2.146716 7.014232 47 H 10.746631 5.072574 13.204199 3.408813 10.791510 48 H 9.416408 5.900280 11.155553 3.409577 8.764202 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809076 6.140958 8.076902 7.520168 8.393511 33 H 5.727325 4.951854 6.827977 6.189698 7.032492 34 H 7.076073 6.504572 8.294676 7.811433 8.625162 35 H 6.233226 4.686384 7.173819 5.873065 7.024584 36 H 7.689894 6.364665 8.749184 7.605047 8.717500 37 H 6.515962 5.551542 7.614027 6.803125 7.744521 38 H 6.946670 5.273964 7.800531 6.349418 7.545241 39 H 8.816275 7.031322 9.703130 8.107517 9.392816 40 H 11.152206 10.244778 12.389584 11.576184 12.589732 41 H 11.226818 9.501267 12.161815 10.581851 11.873468 42 H 9.178225 8.513950 10.292428 9.702850 10.536585 43 H 2.922017 4.322268 4.257989 5.323015 5.301397 44 H 9.616579 8.142432 10.324004 8.960583 10.027209 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159099 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349593 3.256750 0.000000 34 H 9.986072 2.608691 1.779508 0.000000 35 H 8.266568 3.059483 4.256109 4.744458 0.000000 36 H 9.996899 2.498633 4.714387 4.530195 1.776284 37 H 9.054023 2.475975 4.852747 4.878190 1.774341 38 H 8.712067 4.034418 2.594930 3.459953 3.484901 39 H 10.541870 4.311113 4.529480 4.582908 3.539236 40 H 13.947540 4.494092 6.149523 4.651343 6.448826 41 H 13.018729 5.798441 6.603172 6.119730 5.557030 42 H 11.806776 4.913056 3.585202 2.548466 6.840994 43 H 6.636067 5.145942 4.666817 5.390119 5.922857 44 H 11.003167 6.969286 4.764967 5.189421 7.118215 45 H 4.581693 6.841640 5.921431 7.089511 6.700884 46 H 4.598289 5.573124 4.474465 6.004510 3.824853 47 H 2.675035 8.954899 7.711458 9.130703 8.194671 48 H 2.675932 8.049124 6.686657 8.339510 6.087565 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985395 4.818033 0.000000 39 H 3.156937 4.701302 2.419880 0.000000 40 H 4.946941 6.144634 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500049 4.299845 42 H 6.419362 7.185841 4.509530 5.359256 4.685699 43 H 6.815911 5.592995 6.665679 8.345512 9.351621 44 H 7.263747 8.337789 3.666706 4.672406 7.145966 45 H 8.002568 6.731932 7.467749 9.319647 11.188627 46 H 5.531279 4.935234 4.372149 6.015926 9.490392 47 H 9.736101 8.529809 8.827665 10.759593 13.291318 48 H 7.849237 7.213537 6.441399 8.084075 11.919416 41 42 43 44 45 41 H 0.000000 42 H 6.242410 0.000000 43 H 10.483948 7.607973 0.000000 44 H 5.816714 4.166478 9.292083 0.000000 45 H 11.664029 9.214867 2.259804 10.086244 0.000000 46 H 8.483765 7.969328 4.792895 7.401362 4.297257 47 H 13.212222 11.100665 4.707227 11.247413 2.453506 48 H 10.526910 10.113483 6.344826 8.934665 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740154 0.0625195 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3880793685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3697 2950. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000529 -0.000002170 -0.000001555 2 9 0.000000322 -0.000001937 -0.000000344 3 9 -0.000000064 0.000001227 0.000000319 4 8 -0.000000466 0.000001186 0.000000689 5 7 0.000000723 -0.000001436 0.000002429 6 7 0.000000154 0.000000379 -0.000001371 7 7 -0.000000881 0.000000354 0.000003472 8 7 -0.000000203 -0.000000511 0.000004025 9 7 -0.000000124 0.000001976 -0.000000604 10 6 0.000000073 0.000000214 -0.000000091 11 6 0.000000076 -0.000000325 -0.000001276 12 6 0.000000100 -0.000001019 0.000001374 13 6 0.000000100 0.000000345 0.000000315 14 6 -0.000000034 0.000000935 -0.000002239 15 6 0.000000193 -0.000001571 -0.000001474 16 6 -0.000000031 -0.000000539 -0.000000163 17 6 -0.000000362 0.000001611 0.000000406 18 6 0.000000212 -0.000001111 -0.000001341 19 6 0.000000283 -0.000000385 0.000000149 20 6 -0.000000224 0.000002039 0.000000491 21 6 0.000000325 -0.000001415 0.000003417 22 6 0.000000450 -0.000002628 -0.000001901 23 6 -0.000000519 0.000000937 0.000000066 24 6 0.000000043 -0.000000371 -0.000001223 25 6 0.000000048 0.000000718 0.000004344 26 6 0.000000153 -0.000001235 -0.000001363 27 6 -0.000000066 0.000000962 -0.000000734 28 6 0.000000381 -0.000000517 -0.000001333 29 6 -0.000000313 0.000001572 -0.000000771 30 6 -0.000000141 0.000000776 -0.000000814 31 6 -0.000000541 0.000001320 -0.000000564 32 1 0.000000204 -0.000000984 -0.000001702 33 1 0.000000210 -0.000001232 0.000001194 34 1 0.000000432 -0.000002108 0.000000866 35 1 -0.000000226 0.000001684 -0.000002091 36 1 -0.000000179 0.000001298 -0.000002309 37 1 -0.000000001 0.000000595 -0.000003337 38 1 -0.000000281 0.000001083 0.000001654 39 1 -0.000000491 0.000002447 0.000000648 40 1 0.000000132 -0.000001142 -0.000000313 41 1 -0.000000554 0.000002976 0.000000744 42 1 0.000000386 -0.000002596 0.000003143 43 1 0.000000571 -0.000003201 -0.000001846 44 1 -0.000000338 0.000001032 0.000005161 45 1 0.000000449 -0.000002189 -0.000001835 46 1 -0.000000264 0.000001520 -0.000000575 47 1 0.000000204 -0.000001146 -0.000001505 48 1 -0.000000452 0.000002589 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005161 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000653 RMS 0.000000110 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 8.23D-11 DEPred=-2.09D-11 R=-3.94D+00 Trust test=-3.94D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.69755106D-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: 0.34290 0.65710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79315 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91953 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 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0.00000 1.92764 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 -0.00000 0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 -0.00000 0.00000 0.00000 2.06920 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 -0.00000 -0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 -0.00000 0.00000 -0.00000 2.12595 A64 2.08507 0.00000 -0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 -0.00000 0.00000 2.07217 A66 2.00263 -0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 -0.00000 0.00000 -0.00000 2.10118 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 -0.00000 0.00000 0.00000 2.11010 A73 2.07310 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3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13769 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.701976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718964 2.571735 2 9 0 -3.568843 -1.114877 1.743978 3 9 0 -7.012117 -1.112371 -1.424082 4 8 0 -0.871096 0.270618 -1.266941 5 7 0 -2.118248 2.042416 0.710889 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809862 2.736462 -0.406728 8 7 0 -3.471562 3.764273 0.718466 9 7 0 8.643708 0.965857 -1.664664 10 6 0 -1.558202 -0.216467 -0.142143 11 6 0 -0.888703 -1.568574 0.262963 12 6 0 -1.428084 0.804228 1.013344 13 6 0 -3.036806 -0.461677 -0.473977 14 6 0 -0.805899 -2.525820 -0.929202 15 6 0 0.475538 -1.388871 0.874218 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518008 -0.261950 -1.770235 18 6 0 2.648907 -0.973434 1.062963 19 6 0 -5.305006 -1.120572 0.183585 20 6 0 -4.850696 -0.475116 -2.109716 21 6 0 -3.110347 2.667024 1.365000 22 6 0 2.401548 -1.319448 2.369133 23 6 0 -5.723648 -0.901296 -1.120649 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651660 3.756998 -0.358219 26 6 0 5.123765 -0.594136 1.256834 27 6 0 4.009823 -0.135965 -0.835969 28 6 0 6.332508 -0.201085 0.706615 29 6 0 5.213789 0.258799 -1.397587 30 6 0 6.385039 0.229456 -0.627712 31 6 0 7.630013 0.635292 -1.199672 32 1 0 -1.532179 -2.011899 1.029104 33 1 0 -0.368558 1.026911 1.163423 34 1 0 -1.846969 0.412231 1.940029 35 1 0 -0.149324 -2.116077 -1.698037 36 1 0 -1.796408 -2.689589 -1.361312 37 1 0 -0.407163 -3.491249 -0.606840 38 1 0 -1.060917 1.227218 -1.329402 39 1 0 -2.812356 0.062976 -2.526412 40 1 0 -5.990988 -1.455116 0.952544 41 1 0 -5.211082 -0.316723 -3.119859 42 1 0 -3.525298 2.297364 2.292401 43 1 0 3.084628 -1.357243 3.205623 44 1 0 -2.664891 4.518222 -1.126230 45 1 0 5.105332 -0.931606 2.287838 46 1 0 3.098903 -0.115179 -1.423510 47 1 0 7.238906 -0.227576 1.301988 48 1 0 5.253834 0.591302 -2.429489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082212 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128161 4.801194 7 N 5.938619 4.748933 6.550724 2.775182 1.351247 8 N 7.163050 4.986707 6.395912 4.786428 2.190048 9 N 9.353604 12.848918 15.794992 9.548457 11.073479 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678658 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229346 1.352789 3.591526 3.737957 3.479946 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976978 4.400743 5.651998 19 C 6.534988 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006515 10.151278 5.143883 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634915 11.136477 5.195813 6.602819 25 C 7.080379 5.384759 6.622719 4.018835 2.089812 26 C 4.705028 8.721806 12.439273 6.561676 7.726332 27 C 4.975407 8.065394 11.080723 4.916748 6.685161 28 C 6.079800 9.997394 13.544347 7.483938 8.743489 29 C 6.293331 9.428204 12.302585 6.086299 7.834905 30 C 6.767833 10.320461 13.487717 7.284353 8.796850 31 C 8.192770 11.710787 14.747768 8.509192 10.032887 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281913 3.894370 7.443694 2.594454 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954087 6.941211 2.530437 5.193520 36 H 4.784083 3.906926 5.449328 3.102891 5.175855 37 H 3.818357 4.601055 7.067699 3.847416 5.940174 38 H 5.212753 4.606600 6.395265 0.977250 2.438296 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456306 6.131593 4.880718 2.132127 43 H 2.447494 6.816437 11.110283 6.188821 6.697111 44 H 8.014273 6.386473 7.119738 4.612987 3.131045 45 H 4.436514 8.693139 12.674525 7.056874 7.969421 46 H 4.904955 7.449242 10.160075 3.991771 6.035689 47 H 6.779534 10.853114 14.536367 8.521720 9.646688 48 H 7.116724 9.908002 12.424448 6.242525 8.143420 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676824 12.660577 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576108 2.428145 3.608965 10.422996 1.547222 13 C 4.672472 3.426077 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692219 12.926494 2.578010 17 C 5.501464 3.710444 4.733526 12.223993 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852742 5.238436 5.244933 14.224480 3.868080 20 C 6.836810 4.739312 5.279493 13.578418 3.844316 21 C 6.047572 2.198887 1.323797 12.256861 3.604879 22 C 2.314830 6.472386 7.941181 7.775520 4.816917 23 C 7.397402 5.390796 5.497433 14.498384 4.333290 24 C 2.453698 6.695439 8.589964 5.395712 5.549993 25 C 6.389810 1.323810 1.353345 11.708228 4.126835 26 C 3.743719 7.869911 9.652213 4.833087 6.837284 27 C 2.829701 6.504138 8.579001 4.834629 5.611665 28 C 4.878241 8.727365 10.575633 3.510892 7.936242 29 C 4.214942 7.513474 9.602154 3.512208 6.903759 30 C 5.072153 8.572649 10.557449 2.592130 7.970553 31 C 6.467045 9.703345 11.692508 1.163215 9.288011 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953909 2.732269 4.161703 9.445779 2.160033 34 H 4.058636 3.303134 3.920167 11.106513 2.194103 35 H 2.796798 5.288856 7.173233 9.317556 2.830948 36 H 4.063809 5.509396 6.984552 11.065728 2.767571 37 H 3.259721 6.386861 7.986838 10.144114 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934193 39 H 5.275005 3.556063 4.966224 11.523854 2.708455 40 H 7.583890 6.074436 5.800373 15.062710 4.730981 41 H 7.579308 5.315197 5.866276 13.989919 4.713850 42 H 6.400674 3.228130 2.152204 12.865302 4.014451 43 H 3.358708 7.332362 8.683289 7.747249 5.836504 44 H 7.092511 2.103195 2.149898 11.865649 4.960894 45 H 4.107479 8.278605 9.903399 5.634070 7.128738 46 H 2.448428 5.767293 7.925227 5.654349 4.831231 47 H 5.844945 9.673956 11.445064 3.492674 8.914861 48 H 4.844079 7.654350 9.803566 3.495211 7.231064 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567735 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171473 6.703837 8.343151 6.608408 4.731175 27 C 5.220688 5.820202 7.063434 5.376921 4.121369 28 C 7.362930 7.831445 9.446997 7.683563 5.978547 29 C 6.583094 7.086928 8.333334 6.649070 5.506990 30 C 7.545432 8.004269 9.448411 7.706623 6.308485 31 C 8.919913 9.326044 10.747604 9.012790 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947968 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629706 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621944 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358797 6.879169 8.610624 6.916177 4.862345 46 H 4.567007 5.222755 6.218407 4.615518 3.712666 47 H 8.302763 8.732962 10.430680 8.659042 6.875663 48 H 7.045929 7.519738 8.582977 6.977655 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309847 6.820057 4.534109 4.997550 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804684 1.470268 9.270602 9.173233 25 C 4.905292 4.346987 7.245189 5.578932 5.080777 26 C 9.131359 9.162627 2.511250 10.497059 10.527948 27 C 8.120325 7.586631 2.481812 9.422048 8.958028 28 C 10.327248 10.157320 3.780533 11.685493 11.535635 29 C 9.441340 8.755246 3.761825 10.726035 10.116305 30 C 10.472354 9.980841 4.273642 11.795675 11.354934 31 C 11.817831 11.198613 5.702537 13.126735 12.563012 32 H 2.737932 3.852549 4.308252 3.967819 4.819383 33 H 4.139407 4.492945 3.621681 5.471771 5.749704 34 H 2.893094 4.124676 4.785626 4.170444 5.119590 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360817 3.004090 5.346319 4.142316 3.846125 37 H 4.537178 4.632409 4.297347 5.498523 5.576799 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616884 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801578 7.094396 4.392806 5.368609 43 H 7.579189 8.339882 2.219944 8.920464 9.591681 44 H 5.792388 4.898224 7.949045 6.362532 5.538810 45 H 9.254303 9.553972 2.745194 10.622557 10.893546 46 H 7.358413 6.627614 2.668642 8.615060 7.987275 47 H 11.258204 11.187087 4.656342 12.625291 12.564214 48 H 9.781302 8.837865 4.629392 11.011256 10.165679 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073529 8.852809 0.000000 24 C 7.808013 2.539194 9.807581 0.000000 25 C 2.089958 7.664442 5.631883 7.932292 0.000000 26 C 8.857057 3.028821 11.109147 1.403415 9.055274 27 C 7.962276 3.776223 9.767663 1.402980 7.730379 28 C 9.890755 4.412160 12.213930 2.425587 9.874998 29 C 9.095201 4.958603 11.002275 2.426154 8.670812 30 C 10.003750 5.219999 12.171356 2.803583 9.704541 31 C 11.227680 6.625272 13.442009 4.232498 10.778028 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825261 6.132859 4.645046 3.870572 34 H 2.647805 4.607899 5.110944 6.047228 4.137262 35 H 6.405303 4.866563 5.734297 4.896557 6.523021 36 H 6.152440 5.780687 4.321936 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357777 7.591882 38 H 3.678724 5.670391 5.129835 5.621464 3.142204 39 H 4.691796 7.284383 3.373665 7.428692 4.286337 40 H 5.045815 8.512332 2.162479 9.984710 6.327349 41 H 5.781851 9.438571 2.145062 9.846777 5.547297 42 H 1.081159 6.943682 5.168469 8.197942 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483205 6.223118 8.494818 1.081424 45 H 9.016604 2.732669 11.352775 2.165018 9.442221 46 H 7.353314 4.039890 8.862681 2.146716 7.014098 47 H 10.746614 5.072575 13.204199 3.408813 10.791497 48 H 9.416278 5.900278 11.155538 3.409577 8.764053 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520172 8.393513 33 H 5.727314 4.951775 6.827953 6.189618 7.032438 34 H 7.076062 6.504514 8.294656 7.811372 8.625118 35 H 6.233220 4.686418 7.173820 5.873099 7.024601 36 H 7.689890 6.364692 8.749186 7.605076 8.717516 37 H 6.515958 5.551594 7.614033 6.803179 7.744552 38 H 6.946671 5.273913 7.800523 6.349364 7.545208 39 H 8.816278 7.031308 9.703130 8.107502 9.392808 40 H 11.152203 10.244763 12.389578 11.576168 12.589720 41 H 11.226819 9.501259 12.161816 10.581843 11.873464 42 H 9.178206 8.513862 10.292391 9.702752 10.536512 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616567 8.142329 10.323971 8.960464 10.027127 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349534 3.256750 0.000000 34 H 9.986023 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714384 4.530199 1.776284 37 H 9.054058 2.475975 4.852741 4.878191 1.774342 38 H 8.712030 4.034416 2.594931 3.459951 3.484898 39 H 10.541861 4.311107 4.529481 4.582908 3.539239 40 H 13.947527 4.494091 6.149525 4.651345 6.448837 41 H 13.018724 5.798435 6.603174 6.119731 5.557036 42 H 11.806694 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666826 5.390122 5.922850 44 H 11.003071 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921449 7.089524 6.700863 46 H 4.598290 5.573130 4.474358 6.004432 3.824910 47 H 2.675034 8.954898 7.711449 9.130694 8.194664 48 H 2.675932 8.049130 6.686558 8.339434 6.087613 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359266 4.685718 43 H 6.815905 5.592983 6.665691 8.345517 9.351618 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002550 6.731904 7.467769 9.319654 11.188628 46 H 5.531322 4.935311 4.372069 6.015904 9.490373 47 H 9.736096 8.529803 8.827667 10.759596 13.291315 48 H 7.849278 7.213609 6.441324 8.084054 11.919396 41 42 43 44 45 41 H 0.000000 42 H 6.242426 0.000000 43 H 10.483950 7.607973 0.000000 44 H 5.816730 4.166479 9.292094 0.000000 45 H 11.664033 9.214881 2.259810 10.086270 0.000000 46 H 8.483753 7.969216 4.792891 7.401223 4.297257 47 H 13.212224 11.100645 4.707229 11.247401 2.453507 48 H 10.526898 10.113360 6.344822 8.934505 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887840834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1672 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2541 2085. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 -0.000002597 -0.000001771 2 9 0.000000360 -0.000001887 -0.000000347 3 9 -0.000000236 0.000001220 0.000000262 4 8 -0.000000232 0.000001225 0.000000514 5 7 -0.000000021 -0.000000685 0.000002545 6 7 0.000000084 -0.000000232 -0.000001239 7 7 -0.000000121 0.000000348 0.000003164 8 7 -0.000000058 -0.000000893 0.000004680 9 7 -0.000000350 0.000001882 -0.000000530 10 6 -0.000000045 0.000000081 0.000000189 11 6 0.000000089 -0.000000328 -0.000001361 12 6 0.000000181 -0.000001088 0.000001183 13 6 -0.000000080 0.000000374 0.000000146 14 6 -0.000000097 0.000000901 -0.000002323 15 6 0.000000235 -0.000000876 -0.000001388 16 6 0.000000122 -0.000000596 -0.000000115 17 6 -0.000000306 0.000001668 0.000000500 18 6 0.000000204 -0.000001011 -0.000001428 19 6 0.000000046 -0.000000361 -0.000000068 20 6 -0.000000363 0.000001975 0.000000514 21 6 0.000000195 -0.000001531 0.000003379 22 6 0.000000469 -0.000002349 -0.000001661 23 6 -0.000000171 0.000000949 0.000000250 24 6 0.000000131 -0.000000410 -0.000001194 25 6 -0.000000034 0.000000183 0.000004277 26 6 0.000000241 -0.000001141 -0.000001448 27 6 -0.000000164 0.000000925 -0.000000798 28 6 0.000000120 -0.000000552 -0.000001277 29 6 -0.000000252 0.000001525 -0.000000615 30 6 -0.000000108 0.000000799 -0.000000876 31 6 -0.000000223 0.000001415 -0.000000683 32 1 0.000000246 -0.000001105 -0.000001648 33 1 0.000000183 -0.000001211 0.000001193 34 1 0.000000355 -0.000002029 0.000000835 35 1 -0.000000261 0.000001684 -0.000002008 36 1 -0.000000170 0.000001305 -0.000002289 37 1 -0.000000014 0.000000582 -0.000003358 38 1 -0.000000278 0.000001310 0.000001522 39 1 -0.000000477 0.000002450 0.000000678 40 1 0.000000220 -0.000001152 -0.000000271 41 1 -0.000000570 0.000002985 0.000000729 42 1 0.000000368 -0.000002414 0.000003026 43 1 0.000000637 -0.000003171 -0.000001847 44 1 -0.000000344 0.000001077 0.000005120 45 1 0.000000448 -0.000002180 -0.000001800 46 1 -0.000000258 0.000001496 -0.000000600 47 1 0.000000253 -0.000001130 -0.000001471 48 1 -0.000000468 0.000002570 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005120 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000020 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -5.64D-11 DEPred=-4.70D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.01535857D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76994 0.23006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.794896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718958 2.571735 2 9 0 -3.568844 -1.114882 1.743976 3 9 0 -7.012115 -1.112373 -1.424088 4 8 0 -0.871095 0.270624 -1.266937 5 7 0 -2.118253 2.042415 0.710895 6 7 0 1.546820 -1.022797 0.238434 7 7 0 -1.809866 2.736465 -0.406720 8 7 0 -3.471571 3.764270 0.718473 9 7 0 8.643713 0.965843 -1.664669 10 6 0 -1.558203 -0.216464 -0.142141 11 6 0 -0.888702 -1.568572 0.262963 12 6 0 -1.428087 0.804228 1.013348 13 6 0 -3.036805 -0.461676 -0.473978 14 6 0 -0.805897 -2.525815 -0.929204 15 6 0 0.475539 -1.388868 0.874217 16 6 0 -3.968698 -0.894944 0.470484 17 6 0 -3.518006 -0.261946 -1.770236 18 6 0 2.648908 -0.973432 1.062963 19 6 0 -5.305005 -1.120575 0.183581 20 6 0 -4.850694 -0.475113 -2.109718 21 6 0 -3.110354 2.667020 1.365006 22 6 0 2.401548 -1.319443 2.369133 23 6 0 -5.723647 -0.901296 -1.120653 24 6 0 3.943673 -0.566210 0.497771 25 6 0 -2.651666 3.756999 -0.358210 26 6 0 5.123764 -0.594123 1.256837 27 6 0 4.009828 -0.135980 -0.835975 28 6 0 6.332508 -0.201076 0.706617 29 6 0 5.213794 0.258780 -1.397594 30 6 0 6.385042 0.229449 -0.627715 31 6 0 7.630016 0.635281 -1.199677 32 1 0 -1.532177 -2.011898 1.029102 33 1 0 -0.368561 1.026913 1.163429 34 1 0 -1.846972 0.412229 1.940032 35 1 0 -0.149323 -2.116070 -1.698039 36 1 0 -1.796406 -2.689585 -1.361315 37 1 0 -0.407159 -3.491244 -0.606845 38 1 0 -1.060918 1.227224 -1.329397 39 1 0 -2.812354 0.062983 -2.526411 40 1 0 -5.990988 -1.455123 0.952538 41 1 0 -5.211079 -0.316718 -3.119862 42 1 0 -3.525306 2.297357 2.292405 43 1 0 3.084628 -1.357237 3.205624 44 1 0 -2.664898 4.518225 -1.126220 45 1 0 5.105328 -0.931579 2.287845 46 1 0 3.098909 -0.115204 -1.423519 47 1 0 7.238904 -0.227557 1.301993 48 1 0 5.253841 0.591271 -2.429500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617020 4.273531 6.296785 0.000000 5 N 5.082207 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333399 8.719367 3.128161 4.801198 7 N 5.938614 4.748933 6.550724 2.775182 1.351247 8 N 7.163046 4.986706 6.395910 4.786428 2.190048 9 N 9.353605 12.848922 15.794993 9.548460 11.073491 10 C 3.865671 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678654 2.966418 6.387161 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419782 2.918584 14 C 3.914549 4.095180 6.384346 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256534 9.976978 4.400742 5.652000 19 C 6.534988 2.334336 2.344971 4.868161 4.520836 20 C 7.403644 4.111375 2.355404 4.135651 4.664767 21 C 5.965201 3.828395 6.106274 4.205249 1.342482 22 C 1.712682 6.006516 10.151278 5.143881 5.872005 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634918 11.136477 5.195814 6.602825 25 C 7.080374 5.384758 6.622717 4.018834 2.089812 26 C 4.705028 8.721807 12.439272 6.561674 7.726331 27 C 4.975407 8.065398 11.080724 4.916754 6.685176 28 C 6.079800 9.997396 13.544347 7.483938 8.743491 29 C 6.293332 9.428209 12.302586 6.086304 7.834921 30 C 6.767834 10.320465 13.487717 7.284355 8.796860 31 C 8.192770 11.710791 14.747768 8.509195 10.032899 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281908 3.894371 7.443694 2.594454 2.073030 34 H 3.417220 2.309837 6.349835 3.355151 2.059583 35 H 4.381179 4.954086 6.941209 2.530437 5.193520 36 H 4.784084 3.906924 5.449327 3.102893 5.175854 37 H 3.818361 4.601055 7.067698 3.847416 5.940174 38 H 5.212749 4.606600 6.395266 0.977250 2.438296 39 H 6.468846 4.493978 4.498285 2.323332 3.857470 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459467 42 H 5.871464 3.456305 6.131591 4.880717 2.132127 43 H 2.447494 6.816438 11.110283 6.188819 6.697109 44 H 8.014268 6.386472 7.119737 4.612987 3.131045 45 H 4.436514 8.693138 12.674524 7.056870 7.969413 46 H 4.904955 7.449249 10.160076 3.991781 6.035712 47 H 6.779534 10.853114 14.536366 8.521717 9.646686 48 H 7.116724 9.908008 12.424449 6.242533 8.143443 6 7 8 9 10 6 N 0.000000 7 N 5.080907 0.000000 8 N 6.952028 2.254707 0.000000 9 N 7.611989 10.676837 12.660594 0.000000 10 C 3.230507 2.975420 4.499764 10.382438 0.000000 11 C 2.496044 4.453129 5.942887 10.050171 1.562221 12 C 3.576112 2.428145 3.608965 10.423005 1.547222 13 C 4.672473 3.426077 4.412434 11.827513 1.535093 14 C 3.026172 5.382614 7.027505 10.100876 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521878 4.314762 4.692218 12.926497 2.578009 17 C 5.501465 3.710443 4.733524 12.223994 2.548253 18 C 1.377274 5.983641 7.747564 6.865744 4.441290 19 C 6.852742 5.238436 5.244931 14.224482 3.868080 20 C 6.836810 4.739312 5.279490 13.578418 3.844316 21 C 6.047577 2.198887 1.323797 12.256877 3.604878 22 C 2.314830 6.472384 7.941180 7.775520 4.816916 23 C 7.397402 5.390796 5.497430 14.498385 4.333290 24 C 2.453698 6.695444 8.589971 5.395712 5.549995 25 C 6.389814 1.323809 1.353345 11.708244 4.126834 26 C 3.743720 7.869908 9.652212 4.833087 6.837283 27 C 2.829701 6.504155 8.579020 4.834629 5.611671 28 C 4.878241 8.727366 10.575636 3.510892 7.936242 29 C 4.214941 7.513492 9.602175 3.512208 6.903764 30 C 5.072153 8.572659 10.557462 2.592130 7.970556 31 C 6.467044 9.703357 11.692523 1.163215 9.288015 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953914 2.732269 4.161704 9.445790 2.160033 34 H 4.058640 3.303134 3.920167 11.106522 2.194103 35 H 2.796797 5.288857 7.173232 9.317552 2.830947 36 H 4.063808 5.509397 6.984550 11.065724 2.767572 37 H 3.259718 6.386861 7.986837 10.144107 3.502147 38 H 3.784308 1.920954 4.054827 9.713938 1.934194 39 H 5.275005 3.556062 4.966222 11.523854 2.708455 40 H 7.583891 6.074436 5.800371 15.062713 4.730981 41 H 7.579307 5.315197 5.866274 13.989918 4.713850 42 H 6.400678 3.228130 2.152204 12.865317 4.014450 43 H 3.358708 7.332359 8.683288 7.747250 5.836503 44 H 7.092515 2.103195 2.149898 11.865665 4.960894 45 H 4.107480 8.278595 9.903390 5.634070 7.128735 46 H 2.448427 5.767319 7.925254 5.654349 4.831239 47 H 5.844945 9.673952 11.445062 3.492674 8.914860 48 H 4.844078 7.654375 9.803595 3.495211 7.231071 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447968 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584128 6.196348 4.756266 2.439078 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940821 5.567739 7.048567 5.332421 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703836 8.343150 6.608410 4.731175 27 C 5.220687 5.820215 7.063438 5.376914 4.121369 28 C 7.362931 7.831446 9.446997 7.683563 5.978548 29 C 6.583094 7.086941 8.333338 6.649063 5.506990 30 C 7.545432 8.004277 9.448413 7.706619 6.308485 31 C 8.919912 9.326052 10.747606 9.012786 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575295 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618942 6.467341 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100561 2.874674 3.937482 6.406008 5.621945 43 H 4.948865 5.462837 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358798 6.879163 8.610622 6.916182 4.862346 46 H 4.567006 5.222774 6.218413 4.615507 3.712665 47 H 8.302763 8.732961 10.430680 8.659044 6.875663 48 H 7.045928 7.519755 8.582982 6.977645 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771539 4.309845 6.820060 4.534108 4.997548 22 C 6.660713 7.300260 1.373678 8.012936 8.565513 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919244 7.804684 1.470268 9.270603 9.173233 25 C 4.905291 4.346985 7.245191 5.578931 5.080775 26 C 9.131359 9.162625 2.511250 10.497060 10.527947 27 C 8.120329 7.586633 2.481812 9.422051 8.958029 28 C 10.327249 10.157320 3.780533 11.685494 11.535634 29 C 9.441343 8.755248 3.761825 10.726038 10.116306 30 C 10.472356 9.980842 4.273642 11.795677 11.354934 31 C 11.817834 11.198614 5.702537 13.126737 12.563013 32 H 2.737933 3.852550 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621684 5.471772 5.749703 34 H 2.893094 4.124676 4.785629 4.170444 5.119590 35 H 4.558648 3.845909 4.093757 5.577864 4.996510 36 H 3.360815 3.004090 5.346318 4.142314 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801576 7.094400 4.392804 5.368606 43 H 7.579189 8.339881 2.219944 8.920465 9.591681 44 H 5.792388 4.898223 7.949047 6.362532 5.538809 45 H 9.254302 9.553970 2.745194 10.622556 10.893545 46 H 7.358418 6.627618 2.668642 8.615063 7.987277 47 H 11.258204 11.187086 4.656342 12.625291 12.564212 48 H 9.781307 8.837868 4.629392 11.011260 10.165681 21 22 23 24 25 21 C 0.000000 22 C 6.876134 0.000000 23 C 5.073527 8.852810 0.000000 24 C 7.808020 2.539194 9.807581 0.000000 25 C 2.089958 7.664440 5.631882 7.932297 0.000000 26 C 8.857057 3.028821 11.109146 1.403416 9.055272 27 C 7.962293 3.776224 9.767665 1.402980 7.730398 28 C 9.890758 4.412160 12.213930 2.425587 9.874999 29 C 9.095220 4.958604 11.002277 2.426154 8.670832 30 C 10.003762 5.220000 12.171357 2.803583 9.704553 31 C 11.227694 6.625272 13.442010 4.232498 10.778042 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825260 6.132859 4.645052 3.870572 34 H 2.647805 4.607899 5.110944 6.047233 4.137262 35 H 6.405302 4.866564 5.734295 4.896556 6.523021 36 H 6.152438 5.780687 4.321934 6.396360 6.579980 37 H 7.008543 4.632710 5.936065 5.357774 7.591881 38 H 3.678724 5.670389 5.129835 5.621466 3.142204 39 H 4.691794 7.284382 3.373665 7.428692 4.286335 40 H 5.045814 8.512333 2.162479 9.984712 6.327349 41 H 5.781848 9.438570 2.145062 9.846776 5.547295 42 H 1.081159 6.943682 5.168467 8.197949 3.149533 43 H 7.613168 1.080621 9.823963 2.948923 8.471210 44 H 3.135537 8.483202 6.223117 8.494824 1.081424 45 H 9.016595 2.732668 11.352774 2.165018 9.442211 46 H 7.353339 4.039891 8.862683 2.146716 7.014125 47 H 10.746613 5.072575 13.204198 3.408813 10.791493 48 H 9.416304 5.900278 11.155540 3.409577 8.764082 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140961 8.076902 7.520171 8.393513 33 H 5.727313 4.951790 6.827955 6.189633 7.032447 34 H 7.076062 6.504525 8.294658 7.811384 8.625126 35 H 6.233222 4.686410 7.173821 5.873092 7.024598 36 H 7.689892 6.364686 8.749187 7.605070 8.717513 37 H 6.515960 5.551583 7.614033 6.803167 7.744546 38 H 6.946668 5.273922 7.800522 6.349374 7.545213 39 H 8.816276 7.031310 9.703128 8.107504 9.392809 40 H 11.152203 10.244766 12.389579 11.576171 12.589723 41 H 11.226818 9.501260 12.161814 10.581843 11.873463 42 H 9.178206 8.513879 10.292395 9.702771 10.536525 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616564 8.142348 10.323972 8.960486 10.027139 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349544 3.256750 0.000000 34 H 9.986032 2.608693 1.779508 0.000000 35 H 8.266584 3.059483 4.256102 4.744457 0.000000 36 H 9.996914 2.498633 4.714385 4.530198 1.776284 37 H 9.054052 2.475975 4.852741 4.878190 1.774342 38 H 8.712036 4.034416 2.594930 3.459951 3.484899 39 H 10.541862 4.311108 4.529481 4.582908 3.539238 40 H 13.947529 4.494091 6.149525 4.651345 6.448834 41 H 13.018723 5.798436 6.603174 6.119731 5.557035 42 H 11.806708 4.913062 3.585199 2.548466 6.840997 43 H 6.636065 5.145942 4.666824 5.390121 5.922851 44 H 11.003086 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841638 5.921442 7.089519 6.700869 46 H 4.598289 5.573129 4.474381 6.004449 3.824897 47 H 2.675034 8.954898 7.711447 9.130693 8.194666 48 H 2.675932 8.049128 6.686578 8.339449 6.087603 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946952 6.144641 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419373 7.185847 4.509528 5.359264 4.685716 43 H 6.815905 5.592984 6.665688 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672415 7.145977 45 H 8.002555 6.731912 7.467762 9.319652 11.188627 46 H 5.531313 4.935293 4.372086 6.015908 9.490377 47 H 9.736098 8.529806 8.827663 10.759594 13.291316 48 H 7.849269 7.213593 6.441339 8.084058 11.919400 41 42 43 44 45 41 H 0.000000 42 H 6.242423 0.000000 43 H 10.483950 7.607973 0.000000 44 H 5.816728 4.166479 9.292091 0.000000 45 H 11.664031 9.214874 2.259808 10.086259 0.000000 46 H 8.483755 7.969239 4.792892 7.401251 4.297257 47 H 13.212222 11.100645 4.707228 11.247397 2.453507 48 H 10.526899 10.113384 6.344824 8.934536 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886797837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3049 1942. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000002606 -0.000001804 2 9 0.000000357 -0.000001880 -0.000000369 3 9 -0.000000221 0.000001223 0.000000270 4 8 -0.000000244 0.000001238 0.000000516 5 7 0.000000103 -0.000000811 0.000002513 6 7 0.000000111 -0.000000214 -0.000001224 7 7 -0.000000172 0.000000359 0.000003167 8 7 0.000000025 -0.000000815 0.000004538 9 7 -0.000000364 0.000001896 -0.000000520 10 6 -0.000000002 0.000000080 0.000000159 11 6 0.000000087 -0.000000308 -0.000001336 12 6 0.000000172 -0.000001089 0.000001163 13 6 -0.000000065 0.000000380 0.000000166 14 6 -0.000000098 0.000000890 -0.000002318 15 6 0.000000189 -0.000000891 -0.000001369 16 6 0.000000094 -0.000000614 -0.000000065 17 6 -0.000000322 0.000001667 0.000000470 18 6 0.000000205 -0.000001021 -0.000001392 19 6 0.000000074 -0.000000352 -0.000000048 20 6 -0.000000384 0.000001967 0.000000514 21 6 0.000000156 -0.000001464 0.000003363 22 6 0.000000502 -0.000002338 -0.000001691 23 6 -0.000000190 0.000000956 0.000000211 24 6 0.000000118 -0.000000416 -0.000001205 25 6 -0.000000144 0.000000217 0.000004386 26 6 0.000000209 -0.000001161 -0.000001466 27 6 -0.000000172 0.000000926 -0.000000759 28 6 0.000000124 -0.000000602 -0.000001178 29 6 -0.000000362 0.000001540 -0.000000657 30 6 -0.000000178 0.000000779 -0.000000842 31 6 -0.000000050 0.000001458 -0.000000762 32 1 0.000000248 -0.000001107 -0.000001653 33 1 0.000000190 -0.000001205 0.000001196 34 1 0.000000342 -0.000002032 0.000000848 35 1 -0.000000255 0.000001691 -0.000002014 36 1 -0.000000176 0.000001303 -0.000002294 37 1 -0.000000015 0.000000578 -0.000003357 38 1 -0.000000278 0.000001290 0.000001527 39 1 -0.000000462 0.000002447 0.000000675 40 1 0.000000214 -0.000001148 -0.000000272 41 1 -0.000000566 0.000002981 0.000000734 42 1 0.000000356 -0.000002434 0.000003072 43 1 0.000000628 -0.000003173 -0.000001858 44 1 -0.000000336 0.000001035 0.000005152 45 1 0.000000459 -0.000002197 -0.000001807 46 1 -0.000000250 0.000001514 -0.000000596 47 1 0.000000277 -0.000001139 -0.000001482 48 1 -0.000000453 0.000002600 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001399 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 0.000000022 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 2.32D-11 DEPred=-2.79D-12 R=-8.30D+00 Trust test=-8.30D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-9.40497812D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10875 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12085 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 0.00000 0.00000 0.00000 0.00000 1.10104 D12 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D13 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 D14 -2.07607 0.00000 0.00000 0.00001 0.00001 -2.07606 D15 -0.01680 0.00000 0.00000 0.00001 0.00001 -0.01680 D16 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 -3.11348 -0.00000 0.00000 -0.00000 -0.00000 -3.11348 D19 0.03504 0.00000 0.00000 -0.00000 -0.00000 0.03503 D20 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00704 D21 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D22 0.00375 0.00000 0.00000 -0.00000 -0.00000 0.00375 D23 -3.13434 0.00000 0.00000 0.00000 0.00000 -3.13433 D24 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D25 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D26 0.00726 0.00000 0.00000 -0.00000 -0.00000 0.00726 D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00001 0.00001 -0.91718 D31 1.25162 0.00000 0.00000 0.00001 0.00001 1.25163 D32 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D33 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98740 D34 -0.81860 0.00000 0.00000 0.00001 0.00001 -0.81859 D35 1.22980 0.00000 0.00000 0.00001 0.00001 1.22981 D36 1.17901 0.00000 0.00000 0.00001 0.00001 1.17902 D37 -2.93537 0.00000 0.00000 0.00001 0.00001 -2.93536 D38 -0.88697 0.00000 0.00000 0.00001 0.00001 -0.88696 D39 1.15990 -0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 0.00000 0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 -0.00000 -0.00000 -0.96683 D46 -3.05141 0.00000 0.00000 -0.00000 -0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 -0.00000 -0.00000 1.13180 D48 -3.09521 0.00000 0.00000 0.00000 0.00000 -3.09521 D49 0.05236 0.00000 0.00000 0.00000 0.00000 0.05236 D50 1.12805 0.00000 0.00000 0.00000 0.00000 1.12805 D51 -2.00756 0.00000 0.00000 0.00000 0.00000 -2.00756 D52 -0.98448 -0.00000 0.00000 0.00000 0.00000 -0.98448 D53 2.16309 -0.00000 0.00000 0.00000 0.00000 2.16309 D54 1.12694 0.00000 0.00000 0.00000 0.00000 1.12694 D55 -0.97573 0.00000 0.00000 0.00000 0.00000 -0.97573 D56 -3.06462 0.00000 0.00000 0.00000 0.00000 -3.06462 D57 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D58 3.10942 -0.00000 0.00000 0.00000 0.00000 3.10942 D59 1.02053 -0.00000 0.00000 0.00000 0.00000 1.02053 D60 -3.11792 0.00000 0.00000 0.00000 0.00000 -3.11792 D61 1.06260 0.00000 0.00000 0.00000 0.00000 1.06260 D62 -1.02629 0.00000 0.00000 0.00000 0.00000 -1.02629 D63 1.93477 0.00000 0.00000 0.00002 0.00002 1.93479 D64 -1.23770 0.00000 0.00000 0.00002 0.00002 -1.23768 D65 -2.16758 0.00000 0.00000 0.00002 0.00002 -2.16756 D66 0.94314 0.00000 0.00000 0.00002 0.00002 0.94316 D67 -0.10333 0.00000 0.00000 0.00002 0.00002 -0.10331 D68 3.00739 0.00000 0.00000 0.00002 0.00002 3.00741 D69 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13083 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.483688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718990 2.571734 2 9 0 -3.568842 -1.114859 1.743988 3 9 0 -7.012125 -1.112363 -1.424062 4 8 0 -0.871097 0.270594 -1.266953 5 7 0 -2.118228 2.042416 0.710868 6 7 0 1.546812 -1.022803 0.238438 7 7 0 -1.809843 2.736450 -0.406757 8 7 0 -3.471525 3.764288 0.718439 9 7 0 8.643690 0.965913 -1.664645 10 6 0 -1.558201 -0.216478 -0.142148 11 6 0 -0.888708 -1.568585 0.262967 12 6 0 -1.428072 0.804225 1.013330 13 6 0 -3.036807 -0.461683 -0.473975 14 6 0 -0.805907 -2.525839 -0.929192 15 6 0 0.475534 -1.388884 0.874220 16 6 0 -3.968700 -0.894933 0.470495 17 6 0 -3.518012 -0.261966 -1.770234 18 6 0 2.648902 -0.973446 1.062964 19 6 0 -5.305009 -1.120558 0.183599 20 6 0 -4.850702 -0.475127 -2.109709 21 6 0 -3.110316 2.667040 1.364980 22 6 0 2.401547 -1.319473 2.369131 23 6 0 -5.723654 -0.901292 -1.120635 24 6 0 3.943664 -0.566211 0.497776 25 6 0 -2.651629 3.756996 -0.358251 26 6 0 5.123765 -0.594179 1.256823 27 6 0 4.009805 -0.135909 -0.835948 28 6 0 6.332506 -0.201114 0.706608 29 6 0 5.213768 0.258869 -1.397562 30 6 0 6.385026 0.229485 -0.627701 31 6 0 7.629996 0.635336 -1.199657 32 1 0 -1.532186 -2.011902 1.029110 33 1 0 -0.368544 1.026902 1.163404 34 1 0 -1.846956 0.412238 1.940020 35 1 0 -0.149330 -2.116105 -1.698029 36 1 0 -1.796417 -2.689607 -1.361302 37 1 0 -0.407176 -3.491268 -0.606823 38 1 0 -1.060913 1.227195 -1.329420 39 1 0 -2.812360 0.062949 -2.526415 40 1 0 -5.990992 -1.455092 0.952563 41 1 0 -5.211090 -0.316741 -3.119853 42 1 0 -3.525265 2.297392 2.292386 43 1 0 3.084628 -1.357271 3.205620 44 1 0 -2.664858 4.518214 -1.126268 45 1 0 5.105341 -0.931696 2.287812 46 1 0 3.098878 -0.115091 -1.423479 47 1 0 7.238910 -0.227638 1.301969 48 1 0 5.253804 0.591416 -2.429451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749938 4.678969 0.000000 4 O 4.617034 4.273532 6.296783 0.000000 5 N 5.082227 3.624915 6.201676 2.933678 0.000000 6 N 2.562475 5.333392 8.719365 3.128156 4.801174 7 N 5.938635 4.748933 6.550726 2.775181 1.351247 8 N 7.163065 4.986712 6.395927 4.786429 2.190048 9 N 9.353604 12.848903 15.794988 9.548444 11.073427 10 C 3.865681 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678672 2.966419 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918587 14 C 3.914539 4.095187 6.384352 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025211 4.304429 16 C 5.229349 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664073 18 C 2.538467 6.256527 9.976976 4.400743 5.651984 19 C 6.534989 2.334335 2.344971 4.868160 4.520840 20 C 7.403646 4.111375 2.355404 4.135650 4.664771 21 C 5.965219 3.828401 6.106288 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143891 5.872010 23 C 7.496051 3.590946 1.340439 4.994200 5.001891 24 C 3.979873 7.634907 11.136474 5.195809 6.602793 25 C 7.080395 5.384762 6.622728 4.018835 2.089812 26 C 4.705028 8.721804 12.439272 6.561680 7.726330 27 C 4.975406 8.065376 11.080716 4.916727 6.685097 28 C 6.079799 9.997389 13.544346 7.483939 8.743475 29 C 6.293330 9.428186 12.302578 6.086277 7.834837 30 C 6.767833 10.320448 13.487713 7.284343 8.796807 31 C 8.192769 11.710773 14.747763 8.509180 10.032839 32 H 2.768924 2.337456 6.070993 3.304350 4.108797 33 H 3.281930 3.894371 7.443696 2.594455 2.073030 34 H 3.417236 2.309837 6.349837 3.355151 2.059583 35 H 4.381170 4.954092 6.941218 2.530435 5.193519 36 H 4.784077 3.906935 5.449334 3.102887 5.175856 37 H 3.818344 4.601061 7.067702 3.847414 5.940174 38 H 5.212765 4.606600 6.395265 0.977250 2.438294 39 H 6.468851 4.493978 4.498285 2.323330 3.857474 40 H 6.936273 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459472 42 H 5.871480 3.456313 6.131608 4.880718 2.132127 43 H 2.447494 6.816436 11.110282 6.188830 6.697117 44 H 8.014289 6.386475 7.119747 4.612987 3.131046 45 H 4.436513 8.693143 12.674526 7.056887 7.969444 46 H 4.904954 7.449219 10.160065 3.991735 6.035600 47 H 6.779534 10.853112 14.536368 8.521725 9.646687 48 H 7.116723 9.907979 12.424439 6.242494 8.143332 6 7 8 9 10 6 N 0.000000 7 N 5.080884 0.000000 8 N 6.952003 2.254707 0.000000 9 N 7.611990 10.676770 12.660506 0.000000 10 C 3.230497 2.975420 4.499768 10.382419 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576090 2.428145 3.608966 10.422959 1.547223 13 C 4.672467 3.426078 4.412443 11.827499 1.535093 14 C 3.026180 5.382612 7.027510 10.100897 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521872 4.314763 4.692227 12.926482 2.578010 17 C 5.501461 3.710446 4.733537 12.223985 2.548252 18 C 1.377274 5.983629 7.747545 6.865744 4.441285 19 C 6.852738 5.238437 5.244944 14.224471 3.868080 20 C 6.836807 4.739314 5.279506 13.578413 3.844315 21 C 6.047551 2.198886 1.323798 12.256799 3.604881 22 C 2.314830 6.472392 7.941182 7.775519 4.816920 23 C 7.397400 5.390798 5.497446 14.498378 4.333290 24 C 2.453698 6.695415 8.589932 5.395712 5.549985 25 C 6.389790 1.323809 1.353345 11.708161 4.126836 26 C 3.743718 7.869911 9.652207 4.833087 6.837284 27 C 2.829703 6.504072 8.578925 4.834629 5.611643 28 C 4.878240 8.727354 10.575612 3.510892 7.936239 29 C 4.214943 7.513401 9.602069 3.512209 6.903737 30 C 5.072153 8.572605 10.557392 2.592131 7.970540 31 C 6.467045 9.703295 11.692442 1.163215 9.287997 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953885 2.732271 4.161703 9.445736 2.160033 34 H 4.058619 3.303134 3.920168 11.106476 2.194102 35 H 2.796804 5.288854 7.173236 9.317572 2.830948 36 H 4.063814 5.509395 6.984559 11.065744 2.767572 37 H 3.259733 6.386859 7.986842 10.144142 3.502147 38 H 3.784296 1.920952 4.054827 9.713905 1.934193 39 H 5.275002 3.556065 4.966234 11.523847 2.708454 40 H 7.583887 6.074437 5.800383 15.062701 4.730982 41 H 7.579306 5.315200 5.866291 13.989916 4.713849 42 H 6.400653 3.228129 2.152204 12.865239 4.014453 43 H 3.358708 7.332371 8.683293 7.747247 5.836508 44 H 7.092492 2.103195 2.149898 11.865578 4.960895 45 H 4.107476 8.278632 9.903425 5.634070 7.128747 46 H 2.448431 5.767196 7.925124 5.654350 4.831198 47 H 5.844943 9.673959 11.445060 3.492674 8.914862 48 H 4.844081 7.654251 9.803453 3.495211 7.231034 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447954 5.911969 4.279523 2.220753 19 C 4.439679 4.407254 2.451788 4.843040 5.827833 20 C 4.745803 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629885 6.126950 5.435962 22 C 3.914557 4.584132 6.196350 4.756261 2.439078 23 C 5.073100 5.090641 2.798316 5.182667 6.530477 24 C 4.940821 5.567714 7.048560 5.332430 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171471 6.703834 8.343150 6.608403 4.731173 27 C 5.220690 5.820153 7.063419 5.376946 4.121370 28 C 7.362929 7.831434 9.446994 7.683563 5.978547 29 C 6.583096 7.086878 8.333318 6.649095 5.506991 30 C 7.545432 8.004237 9.448401 7.706635 6.308485 31 C 8.919913 9.326008 10.747593 9.012805 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185090 3.545835 1.090911 2.745136 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644009 4.947968 40 H 5.149925 5.091998 3.427693 5.618950 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937491 6.406014 5.621940 43 H 4.948865 5.462844 7.198157 5.796420 3.499114 44 H 6.491056 4.461080 5.036189 7.287881 6.982680 45 H 6.358792 6.879186 8.610630 6.916159 4.862342 46 H 4.567010 5.222686 6.218385 4.615558 3.712668 47 H 8.302761 8.732962 10.430681 8.659035 6.875661 48 H 7.045933 7.519673 8.582956 6.977690 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771548 4.309856 6.820040 4.534119 4.997561 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919236 7.804680 1.470268 9.270597 9.173230 25 C 4.905297 4.346995 7.245175 5.578939 5.080786 26 C 9.131357 9.162628 2.511249 10.497058 10.527949 27 C 8.120311 7.586620 2.481812 9.422037 8.958020 28 C 10.327245 10.157320 3.780532 11.685490 11.535635 29 C 9.441324 8.755234 3.761825 10.726023 10.116297 30 C 10.472344 9.980834 4.273641 11.795667 11.354929 31 C 11.817820 11.198606 5.702537 13.126726 12.563007 32 H 2.737932 3.852545 4.308252 3.967818 4.819379 33 H 4.139408 4.492945 3.621665 5.471772 5.749705 34 H 2.893094 4.124677 4.785613 4.170445 5.119591 35 H 4.558656 3.845915 4.093759 5.577873 4.996518 36 H 3.360825 3.004090 5.346321 4.142325 3.846127 37 H 4.537182 4.632409 4.297352 5.498527 5.576800 38 H 4.024717 2.906759 4.932449 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702278 4.801588 7.094377 4.392818 5.368621 43 H 7.579189 8.339884 2.219944 8.920463 9.591682 44 H 5.792393 4.898232 7.949032 6.362539 5.538820 45 H 9.254307 9.553977 2.745193 10.622559 10.893550 46 H 7.358393 6.627597 2.668642 8.615044 7.987262 47 H 11.258204 11.187089 4.656342 12.625291 12.564216 48 H 9.781283 8.837849 4.629392 11.011241 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073540 8.852809 0.000000 24 C 7.807983 2.539193 9.807577 0.000000 25 C 2.089958 7.664446 5.631892 7.932263 0.000000 26 C 8.857051 3.028821 11.109147 1.403415 9.055272 27 C 7.962206 3.776222 9.767655 1.402980 7.730304 28 C 9.890736 4.412160 12.213929 2.425587 9.874981 29 C 9.095125 4.958602 11.002266 2.426154 8.670728 30 C 10.003698 5.219998 12.171350 2.803583 9.704487 31 C 11.227622 6.625271 13.442003 4.232498 10.777966 32 H 4.949323 4.213000 4.839759 5.688345 6.038054 33 H 3.201250 3.825265 6.132860 4.645019 3.870572 34 H 2.647806 4.607900 5.110945 6.047207 4.137263 35 H 6.405305 4.866558 5.734304 4.896563 6.523022 36 H 6.152447 5.780683 4.321942 6.396367 6.579984 37 H 7.008547 4.632702 5.936069 5.357790 7.591883 38 H 3.678723 5.670399 5.129835 5.621453 3.142204 39 H 4.691804 7.284386 3.373665 7.428690 4.286344 40 H 5.045825 8.512330 2.162479 9.984705 6.327356 41 H 5.781862 9.438572 2.145062 9.846776 5.547307 42 H 1.081159 6.943680 5.168482 8.197911 3.149534 43 H 7.613171 1.080622 9.823963 2.948922 8.471219 44 H 3.135538 8.483210 6.223127 8.494789 1.081424 45 H 9.016625 2.732670 11.352778 2.165018 9.442249 46 H 7.353220 4.039888 8.862669 2.146716 7.013993 47 H 10.746609 5.072575 13.204200 3.408813 10.791497 48 H 9.416179 5.900276 11.155526 3.409578 8.763939 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809074 6.140965 8.076902 7.520175 8.393514 33 H 5.727311 4.951714 6.827939 6.189558 7.032399 34 H 7.076058 6.504469 8.294644 7.811325 8.625087 35 H 6.233213 4.686444 7.173818 5.873125 7.024614 36 H 7.689885 6.364714 8.749186 7.605098 8.717527 37 H 6.515951 5.551635 7.614035 6.803220 7.744575 38 H 6.946675 5.273873 7.800520 6.349324 7.545186 39 H 8.816280 7.031298 9.703130 8.107491 9.392803 40 H 11.152201 10.244752 12.389575 11.576156 12.589712 41 H 11.226820 9.501254 12.161817 10.581837 11.873461 42 H 9.178197 8.513795 10.292369 9.702679 10.536461 43 H 2.922020 4.322262 4.257989 5.323010 5.301393 44 H 9.616565 8.142252 10.323955 8.960377 10.027071 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349492 3.256751 0.000000 34 H 9.985989 2.608695 1.779507 0.000000 35 H 8.266602 3.059483 4.256095 4.744455 0.000000 36 H 9.996932 2.498634 4.714382 4.530201 1.776284 37 H 9.054085 2.475975 4.852737 4.878190 1.774342 38 H 8.712005 4.034416 2.594931 3.459950 3.484897 39 H 10.541855 4.311103 4.529482 4.582908 3.539241 40 H 13.947518 4.494090 6.149526 4.651347 6.448844 41 H 13.018721 5.798430 6.603175 6.119732 5.557041 42 H 11.806636 4.913068 3.585196 2.548467 6.841001 43 H 6.636062 5.145941 4.666832 5.390124 5.922845 44 H 11.003006 6.969290 4.764968 5.189424 7.118214 45 H 4.581693 6.841632 5.921470 7.089538 6.700844 46 H 4.598290 5.573135 4.474273 6.004371 3.824956 47 H 2.675034 8.954897 7.711447 9.130691 8.194656 48 H 2.675932 8.049135 6.686482 8.339375 6.087652 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156928 4.701298 2.419882 0.000000 40 H 4.946964 6.144648 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419385 7.185852 4.509527 5.359274 4.685730 43 H 6.815901 5.592975 6.665701 8.345521 9.351616 44 H 7.263753 8.337790 3.666704 4.672424 7.145984 45 H 8.002534 6.731876 7.467788 9.319661 11.188630 46 H 5.531357 4.935374 4.372006 6.015887 9.490359 47 H 9.736090 8.529795 8.827673 10.759600 13.291314 48 H 7.849311 7.213666 6.441267 8.084038 11.919381 41 42 43 44 45 41 H 0.000000 42 H 6.242438 0.000000 43 H 10.483952 7.607972 0.000000 44 H 5.816740 4.166479 9.292102 0.000000 45 H 11.664036 9.214900 2.259815 10.086299 0.000000 46 H 8.483744 7.969127 4.792887 7.401114 4.297256 47 H 13.212227 11.100638 4.707230 11.247402 2.453508 48 H 10.526890 10.113266 6.344819 8.934384 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3892866381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3595 804. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3538 234. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 -0.000002890 -0.000001931 2 9 0.000000378 -0.000001844 -0.000000397 3 9 -0.000000343 0.000001219 0.000000226 4 8 -0.000000091 0.000001292 0.000000427 5 7 -0.000000151 -0.000000474 0.000002464 6 7 -0.000000010 -0.000000627 -0.000001105 7 7 0.000000222 0.000000410 0.000003074 8 7 0.000000205 -0.000000899 0.000004681 9 7 -0.000000441 0.000001863 -0.000000501 10 6 -0.000000067 0.000000001 0.000000314 11 6 0.000000120 -0.000000280 -0.000001344 12 6 0.000000197 -0.000001129 0.000001026 13 6 -0.000000171 0.000000384 0.000000125 14 6 -0.000000144 0.000000878 -0.000002347 15 6 0.000000201 -0.000000425 -0.000001404 16 6 0.000000240 -0.000000655 -0.000000006 17 6 -0.000000320 0.000001708 0.000000485 18 6 0.000000261 -0.000000966 -0.000001366 19 6 -0.000000112 -0.000000338 -0.000000208 20 6 -0.000000465 0.000001932 0.000000515 21 6 0.000000053 -0.000001531 0.000003358 22 6 0.000000502 -0.000002145 -0.000001586 23 6 0.000000040 0.000000962 0.000000332 24 6 0.000000102 -0.000000448 -0.000001237 25 6 -0.000000310 -0.000000118 0.000004450 26 6 0.000000340 -0.000001083 -0.000001527 27 6 -0.000000173 0.000000924 -0.000000826 28 6 0.000000009 -0.000000553 -0.000001345 29 6 -0.000000180 0.000001508 -0.000000462 30 6 -0.000000092 0.000000803 -0.000000889 31 6 -0.000000170 0.000001412 -0.000000700 32 1 0.000000269 -0.000001187 -0.000001629 33 1 0.000000159 -0.000001187 0.000001192 34 1 0.000000286 -0.000001987 0.000000862 35 1 -0.000000269 0.000001691 -0.000001979 36 1 -0.000000180 0.000001303 -0.000002288 37 1 -0.000000018 0.000000563 -0.000003378 38 1 -0.000000269 0.000001403 0.000001436 39 1 -0.000000455 0.000002451 0.000000696 40 1 0.000000274 -0.000001157 -0.000000234 41 1 -0.000000570 0.000002985 0.000000740 42 1 0.000000298 -0.000002372 0.000003116 43 1 0.000000668 -0.000003151 -0.000001858 44 1 -0.000000333 0.000001020 0.000005166 45 1 0.000000451 -0.000002197 -0.000001751 46 1 -0.000000253 0.000001492 -0.000000613 47 1 0.000000258 -0.000001131 -0.000001465 48 1 -0.000000478 0.000002567 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005166 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000067 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= 2.27D-12 DEPred=-9.48D-12 R=-2.40D-01 Trust test=-2.40D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-6.25088018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00662 0.00000 0.00000 0.00001 0.00001 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D4 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 -0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 -0.98498 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0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.707371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718925 2.571740 2 9 0 -3.568845 -1.114896 1.743967 3 9 0 -7.012106 -1.112383 -1.424108 4 8 0 -0.871093 0.270648 -1.266925 5 7 0 -2.118276 2.042416 0.710914 6 7 0 1.546828 -1.022793 0.238432 7 7 0 -1.809888 2.736477 -0.406694 8 7 0 -3.471614 3.764254 0.718494 9 7 0 8.643733 0.965784 -1.664690 10 6 0 -1.558203 -0.216453 -0.142135 11 6 0 -0.888696 -1.568559 0.262962 12 6 0 -1.428100 0.804232 1.013361 13 6 0 -3.036803 -0.461671 -0.473980 14 6 0 -0.805887 -2.525796 -0.929210 15 6 0 0.475544 -1.388851 0.874218 16 6 0 -3.968697 -0.894952 0.470475 17 6 0 -3.518001 -0.261934 -1.770238 18 6 0 2.648914 -0.973418 1.062963 19 6 0 -5.305002 -1.120589 0.183566 20 6 0 -4.850687 -0.475106 -2.109727 21 6 0 -3.110390 2.667003 1.365022 22 6 0 2.401550 -1.319412 2.369138 23 6 0 -5.723639 -0.901302 -1.120668 24 6 0 3.943681 -0.566210 0.497768 25 6 0 -2.651702 3.756999 -0.358183 26 6 0 5.123768 -0.594098 1.256842 27 6 0 4.009844 -0.136019 -0.835990 28 6 0 6.332515 -0.201067 0.706618 29 6 0 5.213814 0.258726 -1.397613 30 6 0 6.385057 0.229419 -0.627727 31 6 0 7.630034 0.635235 -1.199693 32 1 0 -1.532169 -2.011893 1.029100 33 1 0 -0.368578 1.026926 1.163448 34 1 0 -1.846987 0.412224 1.940041 35 1 0 -0.149315 -2.116044 -1.698042 36 1 0 -1.796396 -2.689568 -1.361321 37 1 0 -0.407145 -3.491225 -0.606856 38 1 0 -1.060923 1.227247 -1.329380 39 1 0 -2.812348 0.063006 -2.526408 40 1 0 -5.990984 -1.455147 0.952519 41 1 0 -5.211070 -0.316705 -3.119870 42 1 0 -3.525345 2.297330 2.292415 43 1 0 3.084628 -1.357198 3.205629 44 1 0 -2.664937 4.518231 -1.126187 45 1 0 5.105326 -0.931523 2.287860 46 1 0 3.098929 -0.115261 -1.423541 47 1 0 7.238907 -0.227528 1.302000 48 1 0 5.253866 0.591186 -2.429529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617009 4.273531 6.296787 0.000000 5 N 5.082192 3.624910 6.201665 2.933679 0.000000 6 N 2.562474 5.333406 8.719370 3.128167 4.801222 7 N 5.938597 4.748931 6.550720 2.775184 1.351247 8 N 7.163030 4.986698 6.395891 4.786427 2.190047 9 N 9.353606 12.848938 15.794997 9.548473 11.073548 10 C 3.865663 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367924 2.392393 3.840790 12 C 3.678640 2.966416 6.387158 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419784 2.918581 14 C 3.914557 4.095173 6.384341 2.817516 5.028015 15 C 1.750722 4.145913 7.837323 3.025204 4.304435 16 C 5.229345 1.352789 3.591526 3.737958 3.479942 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256541 9.976980 4.400741 5.652017 19 C 6.534989 2.334336 2.344971 4.868163 4.520831 20 C 7.403643 4.111375 2.355404 4.135654 4.664761 21 C 5.965187 3.828387 6.106258 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143873 5.872003 23 C 7.496050 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634927 11.136480 5.195818 6.602855 25 C 7.080358 5.384752 6.622704 4.018834 2.089810 26 C 4.705028 8.721814 12.439274 6.561672 7.726348 27 C 4.975407 8.065414 11.080729 4.916770 6.685234 28 C 6.079800 9.997405 13.544349 7.483939 8.743518 29 C 6.293332 9.428226 12.302592 6.086322 7.834984 30 C 6.767834 10.320479 13.487722 7.284366 8.796908 31 C 8.192771 11.710806 14.747773 8.509207 10.032952 32 H 2.768926 2.337453 6.071001 3.304352 4.108794 33 H 3.281891 3.894369 7.443692 2.594454 2.073030 34 H 3.417209 2.309835 6.349833 3.355152 2.059582 35 H 4.381185 4.954080 6.941201 2.530439 5.193522 36 H 4.784091 3.906914 5.449320 3.102898 5.175851 37 H 3.818376 4.601049 7.067694 3.847418 5.940174 38 H 5.212736 4.606601 6.395266 0.977250 2.438298 39 H 6.468842 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223905 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871452 3.456295 6.131573 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188809 6.697104 44 H 8.014251 6.386466 7.119723 4.612987 3.131044 45 H 4.436514 8.693141 12.674525 7.056862 7.969411 46 H 4.904956 7.449267 10.160083 3.991808 6.035785 47 H 6.779534 10.853121 14.536368 8.521716 9.646704 48 H 7.116724 9.908028 12.424456 6.242557 8.143521 6 7 8 9 10 6 N 0.000000 7 N 5.080929 0.000000 8 N 6.952053 2.254708 0.000000 9 N 7.611989 10.676895 12.660673 0.000000 10 C 3.230516 2.975421 4.499761 10.382454 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576134 2.428144 3.608964 10.423046 1.547222 13 C 4.672479 3.426076 4.412425 11.827525 1.535093 14 C 3.026164 5.382616 7.027500 10.100860 2.553141 15 C 1.298411 4.886948 6.492980 8.871847 2.558049 16 C 5.521883 4.314760 4.692207 12.926509 2.578009 17 C 5.501468 3.710441 4.733511 12.224001 2.548253 18 C 1.377274 5.983655 7.747584 6.865745 4.441294 19 C 6.852747 5.238433 5.244916 14.224492 3.868079 20 C 6.836812 4.739308 5.279474 13.578423 3.844316 21 C 6.047601 2.198888 1.323797 12.256946 3.604875 22 C 2.314830 6.472378 7.941179 7.775521 4.816913 23 C 7.397405 5.390793 5.497413 14.498391 4.333290 24 C 2.453697 6.695472 8.590009 5.395712 5.550004 25 C 6.389837 1.323809 1.353345 11.708317 4.126832 26 C 3.743720 7.869921 9.652235 4.833087 6.837287 27 C 2.829700 6.504214 8.579089 4.834629 5.611689 28 C 4.878241 8.727390 10.575673 3.510893 7.936249 29 C 4.214941 7.513558 9.602254 3.512208 6.903784 30 C 5.072153 8.572708 10.557525 2.592130 7.970570 31 C 6.467045 9.703411 11.692596 1.163215 9.288031 32 H 3.329218 4.968465 6.100967 10.939471 2.143846 33 H 2.953943 2.732267 4.161704 9.445838 2.160034 34 H 4.058660 3.303133 3.920165 11.106562 2.194103 35 H 2.796789 5.288860 7.173230 9.317535 2.830947 36 H 4.063802 5.509397 6.984540 11.065709 2.767571 37 H 3.259705 6.386863 7.986833 10.144079 3.502147 38 H 3.784320 1.920957 4.054828 9.713966 1.934195 39 H 5.275008 3.556060 4.966212 11.523860 2.708456 40 H 7.583894 6.074432 5.800356 15.062723 4.730980 41 H 7.579309 5.315193 5.866257 13.989921 4.713851 42 H 6.400703 3.228131 2.152203 12.865386 4.014447 43 H 3.358707 7.332349 8.683284 7.747251 5.836498 44 H 7.092538 2.103195 2.149897 11.865744 4.960892 45 H 4.107481 8.278589 9.903390 5.634070 7.128733 46 H 2.448426 5.767397 7.925338 5.654349 4.831265 47 H 5.844945 9.673967 11.445089 3.492675 8.914864 48 H 4.844077 7.654460 9.803694 3.495210 7.231096 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823890 4.489790 17 C 3.571333 3.640442 1.397044 3.631524 4.920517 18 C 3.675442 4.447982 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827836 20 C 4.745805 4.806712 2.442544 4.686081 6.173134 21 C 4.908202 2.534498 3.629868 6.126940 5.435969 22 C 3.914558 4.584126 6.196347 4.756270 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940821 5.567763 7.048573 5.332414 3.584192 25 C 5.644075 3.478098 4.237793 6.573174 6.146402 26 C 6.171474 6.703849 8.343153 6.608410 4.731175 27 C 5.220686 5.820259 7.063451 5.376894 4.121369 28 C 7.362931 7.831466 9.447002 7.683559 5.978548 29 C 6.583092 7.086988 8.333352 6.649042 5.506989 30 C 7.545432 8.004312 9.448423 7.706606 6.308485 31 C 8.919912 9.326091 10.747618 9.012771 7.719117 32 H 1.094335 2.818092 2.631799 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575300 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185095 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699909 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408776 2.736468 3.782923 3.749739 39 H 3.760721 3.872405 2.130287 3.644012 4.947967 40 H 5.149922 5.091994 3.427693 5.618934 6.467342 41 H 5.629707 5.714102 3.427708 5.393024 7.031345 42 H 5.100559 2.874675 3.937474 6.406002 5.621950 43 H 4.948866 5.462833 7.198154 5.796432 3.499115 44 H 6.491054 4.461078 5.036177 7.287879 6.982682 45 H 6.358800 6.879161 8.610621 6.916190 4.862348 46 H 4.567004 5.222830 6.218430 4.615477 3.712665 47 H 8.302764 8.732975 10.430683 8.659043 6.875663 48 H 7.045926 7.519811 8.583000 6.977617 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003735 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771529 4.309834 6.820080 4.534094 4.997535 22 C 6.660715 7.300258 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919251 7.804687 1.470268 9.270609 9.173235 25 C 4.905283 4.346975 7.245208 5.578920 5.080763 26 C 9.131363 9.162626 2.511250 10.497064 10.527948 27 C 8.120341 7.586641 2.481812 9.422060 8.958035 28 C 10.327255 10.157322 3.780533 11.685499 11.535636 29 C 9.441357 8.755257 3.761825 10.726048 10.116313 30 C 10.472367 9.980848 4.273642 11.795685 11.354938 31 C 11.817846 11.198622 5.702538 13.126746 12.563018 32 H 2.737935 3.852555 4.308251 3.967823 4.819389 33 H 4.139406 4.492944 3.621703 5.471770 5.749702 34 H 2.893093 4.124675 4.785645 4.170442 5.119588 35 H 4.558641 3.845905 4.093755 5.577857 4.996505 36 H 3.360805 3.004088 5.346316 4.142304 3.846121 37 H 4.537171 4.632408 4.297341 5.498516 5.576796 38 H 4.024718 2.906759 4.932456 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654022 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702255 4.801566 7.094422 4.392789 5.368593 43 H 7.579191 8.339879 2.219944 8.920467 9.591680 44 H 5.792380 4.898213 7.949063 6.362521 5.538796 45 H 9.254303 9.553967 2.745194 10.622558 10.893543 46 H 7.358434 6.627630 2.668642 8.615076 7.987286 47 H 11.258208 11.187086 4.656342 12.625295 12.564213 48 H 9.781324 8.837881 4.629392 11.011273 10.165690 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073512 8.852810 0.000000 24 C 7.808055 2.539194 9.807584 0.000000 25 C 2.089957 7.664436 5.631869 7.932331 0.000000 26 C 8.857079 3.028820 11.109148 1.403416 9.055291 27 C 7.962357 3.776224 9.767671 1.402980 7.730465 28 C 9.890793 4.412160 12.213933 2.425587 9.875031 29 C 9.095291 4.958604 11.002284 2.426154 8.670909 30 C 10.003819 5.220001 12.171362 2.803584 9.704612 31 C 11.227759 6.625273 13.442016 4.232498 10.778110 32 H 4.949313 4.213001 4.839766 5.688343 6.038049 33 H 3.201253 3.825257 6.132857 4.645083 3.870571 34 H 2.647804 4.607901 5.110941 6.047258 4.137260 35 H 6.405300 4.866568 5.734287 4.896548 6.523021 36 H 6.152429 5.780691 4.321927 6.396354 6.579974 37 H 7.008538 4.632718 5.936061 5.357760 7.591879 38 H 3.678725 5.670381 5.129835 5.621478 3.142205 39 H 4.691786 7.284378 3.373665 7.428693 4.286326 40 H 5.045800 8.512336 2.162480 9.984718 6.327338 41 H 5.781835 9.438570 2.145062 9.846777 5.547282 42 H 1.081159 6.943687 5.168451 8.197986 3.149533 43 H 7.613166 1.080621 9.823964 2.948923 8.471202 44 H 3.135537 8.483198 6.223104 8.494858 1.081424 45 H 9.016597 2.732668 11.352774 2.165018 9.442208 46 H 7.353416 4.039892 8.862692 2.146716 7.014210 47 H 10.746638 5.072574 13.204200 3.408813 10.791516 48 H 9.416391 5.900279 11.155549 3.409577 8.764180 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809075 6.140959 8.076902 7.520168 8.393511 33 H 5.727329 4.951845 6.827979 6.189690 7.032490 34 H 7.076077 6.504567 8.294680 7.811428 8.625161 35 H 6.233223 4.686389 7.173817 5.873069 7.024585 36 H 7.689892 6.364669 8.749183 7.605051 8.717501 37 H 6.515958 5.551550 7.614025 6.803133 7.744524 38 H 6.946671 5.273955 7.800531 6.349410 7.545236 39 H 8.816275 7.031318 9.703129 8.107512 9.392814 40 H 11.152207 10.244776 12.389585 11.576181 12.589731 41 H 11.226817 9.501263 12.161814 10.581847 11.873466 42 H 9.178231 8.513941 10.292432 9.702841 10.536582 43 H 2.922017 4.322267 4.257989 5.323014 5.301397 44 H 9.616582 8.142417 10.324005 8.960567 10.027201 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349590 3.256749 0.000000 34 H 9.986070 2.608691 1.779508 0.000000 35 H 8.266569 3.059483 4.256109 4.744458 0.000000 36 H 9.996901 2.498633 4.714387 4.530194 1.776284 37 H 9.054026 2.475975 4.852747 4.878191 1.774341 38 H 8.712062 4.034418 2.594931 3.459953 3.484901 39 H 10.541867 4.311113 4.529480 4.582907 3.539236 40 H 13.947539 4.494092 6.149522 4.651342 6.448826 41 H 13.018726 5.798441 6.603172 6.119729 5.557030 42 H 11.806772 4.913057 3.585202 2.548466 6.840994 43 H 6.636066 5.145942 4.666817 5.390121 5.922857 44 H 11.003158 6.969286 4.764966 5.189420 7.118214 45 H 4.581693 6.841639 5.921440 7.089520 6.700878 46 H 4.598290 5.573126 4.474451 6.004499 3.824863 47 H 2.675035 8.954898 7.711464 9.130709 8.194667 48 H 2.675932 8.049125 6.686646 8.339502 6.087573 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156937 4.701302 2.419881 0.000000 40 H 4.946940 6.144634 6.058697 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500049 4.299845 42 H 6.419362 7.185841 4.509530 5.359256 4.685699 43 H 6.815911 5.592995 6.665678 8.345511 9.351622 44 H 7.263747 8.337788 3.666705 4.672406 7.145967 45 H 8.002563 6.731924 7.467754 9.319648 11.188629 46 H 5.531287 4.935247 4.372134 6.015920 9.490389 47 H 9.736098 8.529804 8.827667 10.759593 13.291320 48 H 7.849243 7.213548 6.441386 8.084069 11.919412 41 42 43 44 45 41 H 0.000000 42 H 6.242409 0.000000 43 H 10.483948 7.607975 0.000000 44 H 5.816714 4.166478 9.292083 0.000000 45 H 11.664029 9.214880 2.259805 10.086255 0.000000 46 H 8.483761 7.969312 4.792894 7.401339 4.297257 47 H 13.212222 11.100673 4.707227 11.247419 2.453506 48 H 10.526905 10.113468 6.344825 8.934642 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740153 0.0625196 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881564899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2167 1037. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2294 2160. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000002135 -0.000001525 2 9 0.000000315 -0.000001937 -0.000000372 3 9 -0.000000064 0.000001224 0.000000313 4 8 -0.000000486 0.000001160 0.000000706 5 7 0.000000571 -0.000001434 0.000002652 6 7 0.000000134 0.000000431 -0.000001377 7 7 -0.000000811 0.000000240 0.000003453 8 7 -0.000000174 -0.000000686 0.000004119 9 7 -0.000000142 0.000001974 -0.000000589 10 6 0.000000057 0.000000196 -0.000000112 11 6 0.000000073 -0.000000345 -0.000001267 12 6 0.000000091 -0.000001016 0.000001368 13 6 0.000000085 0.000000343 0.000000363 14 6 -0.000000035 0.000000927 -0.000002222 15 6 0.000000207 -0.000001625 -0.000001496 16 6 -0.000000053 -0.000000528 -0.000000202 17 6 -0.000000338 0.000001603 0.000000435 18 6 0.000000224 -0.000001115 -0.000001380 19 6 0.000000339 -0.000000378 0.000000156 20 6 -0.000000224 0.000002046 0.000000479 21 6 0.000000386 -0.000001393 0.000003339 22 6 0.000000421 -0.000002662 -0.000001885 23 6 -0.000000524 0.000000927 0.000000116 24 6 0.000000075 -0.000000368 -0.000001202 25 6 -0.000000060 0.000000959 0.000004297 26 6 0.000000126 -0.000001244 -0.000001363 27 6 -0.000000080 0.000000956 -0.000000713 28 6 0.000000376 -0.000000553 -0.000001243 29 6 -0.000000383 0.000001583 -0.000000845 30 6 -0.000000192 0.000000749 -0.000000775 31 6 -0.000000395 0.000001368 -0.000000641 32 1 0.000000209 -0.000000964 -0.000001723 33 1 0.000000228 -0.000001231 0.000001195 34 1 0.000000450 -0.000002106 0.000000844 35 1 -0.000000219 0.000001686 -0.000002102 36 1 -0.000000175 0.000001297 -0.000002309 37 1 -0.000000002 0.000000603 -0.000003339 38 1 -0.000000293 0.000001081 0.000001666 39 1 -0.000000488 0.000002452 0.000000631 40 1 0.000000135 -0.000001138 -0.000000327 41 1 -0.000000557 0.000002979 0.000000731 42 1 0.000000454 -0.000002564 0.000003023 43 1 0.000000576 -0.000003204 -0.000001831 44 1 -0.000000326 0.000001049 0.000005132 45 1 0.000000452 -0.000002178 -0.000001848 46 1 -0.000000268 0.000001519 -0.000000581 47 1 0.000000216 -0.000001137 -0.000001511 48 1 -0.000000437 0.000002590 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005132 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000114 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= 2.27D-12 DEPred=-2.71D-11 R=-8.40D-02 Trust test=-8.40D-02 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.79554995D-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: 0.36938 0.63062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64926 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.753531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571736 2 9 0 -3.568843 -1.114873 1.743980 3 9 0 -7.012118 -1.112370 -1.424079 4 8 0 -0.871095 0.270613 -1.266943 5 7 0 -2.118245 2.042416 0.710884 6 7 0 1.546818 -1.022799 0.238436 7 7 0 -1.809859 2.736460 -0.406734 8 7 0 -3.471557 3.764276 0.718459 9 7 0 8.643705 0.965867 -1.664661 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262965 12 6 0 -1.428082 0.804228 1.013342 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805900 -2.525823 -0.929198 15 6 0 0.475537 -1.388872 0.874219 16 6 0 -3.968699 -0.894940 0.470488 17 6 0 -3.518008 -0.261954 -1.770235 18 6 0 2.648906 -0.973436 1.062964 19 6 0 -5.305006 -1.120569 0.183587 20 6 0 -4.850697 -0.475119 -2.109715 21 6 0 -3.110343 2.667027 1.364995 22 6 0 2.401548 -1.319451 2.369133 23 6 0 -5.723649 -0.901296 -1.120647 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756997 -0.358227 26 6 0 5.123766 -0.594149 1.256830 27 6 0 4.009819 -0.135950 -0.835963 28 6 0 6.332509 -0.201096 0.706612 29 6 0 5.213784 0.258817 -1.397581 30 6 0 6.385037 0.229461 -0.627710 31 6 0 7.630010 0.635300 -1.199670 32 1 0 -1.532180 -2.011899 1.029106 33 1 0 -0.368556 1.026910 1.163420 34 1 0 -1.846968 0.412233 1.940028 35 1 0 -0.149325 -2.116083 -1.698034 36 1 0 -1.796410 -2.689593 -1.361309 37 1 0 -0.407165 -3.491252 -0.606835 38 1 0 -1.060916 1.227214 -1.329406 39 1 0 -2.812356 0.062970 -2.526412 40 1 0 -5.990989 -1.455112 0.952547 41 1 0 -5.211083 -0.316728 -3.119859 42 1 0 -3.525294 2.297370 2.292397 43 1 0 3.084628 -1.357246 3.205623 44 1 0 -2.664886 4.518220 -1.126239 45 1 0 5.105335 -0.931632 2.287830 46 1 0 3.098897 -0.115154 -1.423502 47 1 0 7.238908 -0.227597 1.301981 48 1 0 5.253827 0.591332 -2.429479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801191 7 N 5.938621 4.748932 6.550724 2.775182 1.351247 8 N 7.163053 4.986708 6.395914 4.786428 2.190048 9 N 9.353604 12.848916 15.794991 9.548454 11.073470 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664768 21 C 5.965208 3.828396 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602815 25 C 7.080382 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721807 12.439273 6.561677 7.726336 27 C 4.975406 8.065390 11.080721 4.916743 6.685147 28 C 6.079800 9.997394 13.544347 7.483939 8.743490 29 C 6.293331 9.428201 12.302583 6.086293 7.834891 30 C 6.767833 10.320459 13.487716 7.284351 8.796843 31 C 8.192770 11.710785 14.747767 8.509190 10.032880 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281916 3.894370 7.443695 2.594455 2.073030 34 H 3.417227 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784082 3.906927 5.449329 3.102891 5.175855 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871471 3.456307 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188822 6.697113 44 H 8.014275 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056878 7.969431 46 H 4.904955 7.449237 10.160072 3.991762 6.035668 47 H 6.779534 10.853115 14.536368 8.521722 9.646693 48 H 7.116723 9.907996 12.424445 6.242517 8.143401 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676815 12.660566 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422990 1.547222 13 C 4.672472 3.426077 4.412437 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100883 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926492 2.578010 17 C 5.501464 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441289 19 C 6.852741 5.238436 5.244934 14.224479 3.868080 20 C 6.836809 4.739312 5.279495 13.578417 3.844316 21 C 6.047569 2.198887 1.323798 12.256851 3.604879 22 C 2.314830 6.472387 7.941182 7.775520 4.816918 23 C 7.397402 5.390797 5.497434 14.498383 4.333290 24 C 2.453698 6.695436 8.589960 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708217 4.126835 26 C 3.743719 7.869914 9.652217 4.833087 6.837285 27 C 2.829702 6.504123 8.578984 4.834629 5.611660 28 C 4.878240 8.727366 10.575634 3.510892 7.936242 29 C 4.214942 7.513458 9.602136 3.512208 6.903754 30 C 5.072153 8.572642 10.557440 2.592131 7.970551 31 C 6.467045 9.703336 11.692497 1.163215 9.288009 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445773 2.160033 34 H 4.058634 3.303134 3.920167 11.106507 2.194103 35 H 2.796799 5.288856 7.173233 9.317559 2.830948 36 H 4.063810 5.509396 6.984552 11.065731 2.767571 37 H 3.259723 6.386860 7.986839 10.144119 3.502147 38 H 3.784304 1.920953 4.054827 9.713927 1.934193 39 H 5.275005 3.556063 4.966226 11.523852 2.708455 40 H 7.583889 6.074436 5.800374 15.062709 4.730981 41 H 7.579307 5.315198 5.866278 13.989918 4.713850 42 H 6.400671 3.228130 2.152204 12.865292 4.014451 43 H 3.358708 7.332363 8.683291 7.747248 5.836504 44 H 7.092508 2.103195 2.149898 11.865637 4.960894 45 H 4.107478 8.278615 9.903411 5.634070 7.128741 46 H 2.448429 5.767269 7.925202 5.654349 4.831223 47 H 5.844944 9.673961 11.445069 3.492674 8.914862 48 H 4.844080 7.654327 9.803540 3.495211 7.231057 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908206 2.534499 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182663 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703839 8.343151 6.608406 4.731174 27 C 5.220688 5.820192 7.063431 5.376927 4.121370 28 C 7.362930 7.831445 9.446997 7.683562 5.978547 29 C 6.583095 7.086918 8.333330 6.649075 5.506990 30 C 7.545432 8.004264 9.448409 7.706625 6.308485 31 C 8.919913 9.326038 10.747602 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358795 6.879177 8.610627 6.916171 4.862344 46 H 4.567008 5.222739 6.218402 4.615528 3.712667 47 H 8.302762 8.732966 10.430682 8.659039 6.875662 48 H 7.045930 7.519724 8.582972 6.977663 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534110 4.997552 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131359 9.162627 2.511249 10.497060 10.527949 27 C 8.120322 7.586628 2.481812 9.422045 8.958026 28 C 10.327248 10.157321 3.780532 11.685493 11.535635 29 C 9.441336 8.755242 3.761825 10.726032 10.116303 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817830 11.198612 5.702537 13.126733 12.563011 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785625 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094394 4.392808 5.368610 43 H 7.579189 8.339882 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362533 5.538811 45 H 9.254305 9.553973 2.745193 10.622558 10.893548 46 H 7.358408 6.627609 2.668642 8.615056 7.987271 47 H 11.258205 11.187088 4.656342 12.625292 12.564215 48 H 9.781298 8.837861 4.629392 11.011252 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808009 2.539194 9.807580 0.000000 25 C 2.089958 7.664443 5.631884 7.932287 0.000000 26 C 8.857060 3.028821 11.109147 1.403415 9.055278 27 C 7.962261 3.776223 9.767661 1.402980 7.730363 28 C 9.890756 4.412160 12.213931 2.425587 9.874998 29 C 9.095185 4.958603 11.002272 2.426154 8.670794 30 C 10.003742 5.219999 12.171355 2.803583 9.704532 31 C 11.227671 6.625272 13.442008 4.232498 10.778017 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645042 3.870572 34 H 2.647805 4.607900 5.110943 6.047226 4.137262 35 H 6.405303 4.866562 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670392 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286337 40 H 5.045816 8.512332 2.162479 9.984709 6.327350 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197938 3.149533 43 H 7.613170 1.080622 9.823963 2.948923 8.471213 44 H 3.135537 8.483206 6.223119 8.494814 1.081424 45 H 9.016615 2.732669 11.352776 2.165018 9.442233 46 H 7.353292 4.039890 8.862677 2.146716 7.014072 47 H 10.746619 5.072575 13.204199 3.408813 10.791502 48 H 9.416256 5.900277 11.155534 3.409578 8.764027 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727317 4.951762 6.827954 6.189606 7.032432 34 H 7.076065 6.504505 8.294657 7.811363 8.625114 35 H 6.233217 4.686424 7.173818 5.873105 7.024604 36 H 7.689888 6.364698 8.749185 7.605081 8.717518 37 H 6.515954 5.551604 7.614032 6.803188 7.744557 38 H 6.946673 5.273903 7.800524 6.349355 7.545204 39 H 8.816278 7.031305 9.703130 8.107499 9.392807 40 H 11.152203 10.244761 12.389578 11.576165 12.589719 41 H 11.226819 9.501257 12.161816 10.581841 11.873463 42 H 9.178209 8.513848 10.292392 9.702738 10.536505 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616571 8.142312 10.323972 8.960445 10.027117 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349528 3.256750 0.000000 34 H 9.986018 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054063 2.475975 4.852740 4.878191 1.774342 38 H 8.712025 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311107 4.529481 4.582908 3.539239 40 H 13.947526 4.494091 6.149525 4.651345 6.448837 41 H 13.018723 5.798434 6.603174 6.119731 5.557037 42 H 11.806685 4.913064 3.585198 2.548467 6.840999 43 H 6.636064 5.145942 4.666827 5.390123 5.922849 44 H 11.003060 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921458 7.089531 6.700857 46 H 4.598290 5.573132 4.474339 6.004418 3.824922 47 H 2.675034 8.954897 7.711453 9.130697 8.194660 48 H 2.675932 8.049131 6.686542 8.339421 6.087623 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946955 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685719 43 H 6.815904 5.592982 6.665692 8.345518 9.351618 44 H 7.263751 8.337789 3.666704 4.672417 7.145978 45 H 8.002545 6.731894 7.467775 9.319656 11.188629 46 H 5.531331 4.935327 4.372053 6.015899 9.490370 47 H 9.736093 8.529799 8.827670 10.759597 13.291316 48 H 7.849286 7.213623 6.441311 8.084050 11.919392 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292095 0.000000 45 H 11.664034 9.214892 2.259812 10.086282 0.000000 46 H 8.483750 7.969195 4.792890 7.401196 4.297257 47 H 13.212225 11.100650 4.707229 11.247407 2.453507 48 H 10.526895 10.113339 6.344821 8.934478 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888747074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1308. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2308 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1347 327. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000525 -0.000002595 -0.000001761 2 9 0.000000359 -0.000001888 -0.000000351 3 9 -0.000000231 0.000001220 0.000000261 4 8 -0.000000234 0.000001220 0.000000513 5 7 0.000000016 -0.000000705 0.000002526 6 7 0.000000092 -0.000000229 -0.000001244 7 7 -0.000000130 0.000000339 0.000003193 8 7 -0.000000033 -0.000000884 0.000004634 9 7 -0.000000348 0.000001883 -0.000000531 10 6 -0.000000041 0.000000083 0.000000187 11 6 0.000000089 -0.000000330 -0.000001362 12 6 0.000000169 -0.000001081 0.000001182 13 6 -0.000000074 0.000000376 0.000000155 14 6 -0.000000099 0.000000897 -0.000002320 15 6 0.000000213 -0.000000881 -0.000001395 16 6 0.000000122 -0.000000597 -0.000000105 17 6 -0.000000312 0.000001668 0.000000489 18 6 0.000000232 -0.000001016 -0.000001389 19 6 0.000000040 -0.000000361 -0.000000078 20 6 -0.000000363 0.000001976 0.000000514 21 6 0.000000185 -0.000001530 0.000003383 22 6 0.000000464 -0.000002345 -0.000001682 23 6 -0.000000172 0.000000947 0.000000257 24 6 0.000000122 -0.000000410 -0.000001200 25 6 -0.000000074 0.000000211 0.000004299 26 6 0.000000222 -0.000001143 -0.000001457 27 6 -0.000000162 0.000000920 -0.000000777 28 6 0.000000123 -0.000000563 -0.000001249 29 6 -0.000000278 0.000001528 -0.000000634 30 6 -0.000000117 0.000000792 -0.000000867 31 6 -0.000000196 0.000001424 -0.000000698 32 1 0.000000246 -0.000001104 -0.000001651 33 1 0.000000186 -0.000001212 0.000001194 34 1 0.000000354 -0.000002030 0.000000836 35 1 -0.000000258 0.000001686 -0.000002012 36 1 -0.000000171 0.000001305 -0.000002288 37 1 -0.000000014 0.000000583 -0.000003358 38 1 -0.000000282 0.000001309 0.000001525 39 1 -0.000000474 0.000002452 0.000000676 40 1 0.000000224 -0.000001152 -0.000000270 41 1 -0.000000570 0.000002985 0.000000729 42 1 0.000000369 -0.000002416 0.000003031 43 1 0.000000628 -0.000003170 -0.000001855 44 1 -0.000000341 0.000001072 0.000005123 45 1 0.000000452 -0.000002177 -0.000001802 46 1 -0.000000256 0.000001496 -0.000000605 47 1 0.000000258 -0.000001127 -0.000001474 48 1 -0.000000461 0.000002570 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005123 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000018 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= 8.19D-12 DEPred=-4.75D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-7.63550457D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74936 0.25064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 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-3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14088 D98 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 -0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 -0.00000 -0.00000 -0.00000 0.01134 D103 0.00402 0.00000 -0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 -0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.390287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718958 2.571737 2 9 0 -3.568843 -1.114879 1.743977 3 9 0 -7.012116 -1.112373 -1.424085 4 8 0 -0.871095 0.270621 -1.266939 5 7 0 -2.118251 2.042416 0.710891 6 7 0 1.546819 -1.022797 0.238435 7 7 0 -1.809864 2.736463 -0.406724 8 7 0 -3.471568 3.764271 0.718467 9 7 0 8.643711 0.965849 -1.664667 10 6 0 -1.558202 -0.216465 -0.142141 11 6 0 -0.888702 -1.568573 0.262964 12 6 0 -1.428086 0.804228 1.013346 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805897 -2.525817 -0.929202 15 6 0 0.475538 -1.388868 0.874218 16 6 0 -3.968698 -0.894943 0.470485 17 6 0 -3.518007 -0.261949 -1.770236 18 6 0 2.648908 -0.973432 1.062964 19 6 0 -5.305006 -1.120574 0.183583 20 6 0 -4.850695 -0.475116 -2.109718 21 6 0 -3.110352 2.667022 1.365001 22 6 0 2.401548 -1.319444 2.369134 23 6 0 -5.723647 -0.901297 -1.120651 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651664 3.756998 -0.358216 26 6 0 5.123766 -0.594135 1.256834 27 6 0 4.009825 -0.135967 -0.835970 28 6 0 6.332510 -0.201087 0.706614 29 6 0 5.213791 0.258795 -1.397589 30 6 0 6.385041 0.229452 -0.627714 31 6 0 7.630015 0.635286 -1.199675 32 1 0 -1.532178 -2.011898 1.029104 33 1 0 -0.368560 1.026913 1.163426 34 1 0 -1.846971 0.412231 1.940031 35 1 0 -0.149323 -2.116074 -1.698037 36 1 0 -1.796407 -2.689588 -1.361312 37 1 0 -0.407160 -3.491246 -0.606841 38 1 0 -1.060918 1.227221 -1.329400 39 1 0 -2.812354 0.062978 -2.526411 40 1 0 -5.990988 -1.455120 0.952541 41 1 0 -5.211080 -0.316722 -3.119861 42 1 0 -3.525304 2.297361 2.292401 43 1 0 3.084628 -1.357237 3.205624 44 1 0 -2.664895 4.518223 -1.126227 45 1 0 5.105332 -0.931603 2.287838 46 1 0 3.098904 -0.115182 -1.423512 47 1 0 7.238907 -0.227577 1.301987 48 1 0 5.253836 0.591296 -2.429492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082209 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333399 8.719367 3.128161 4.801197 7 N 5.938616 4.748933 6.550724 2.775182 1.351247 8 N 7.163048 4.986706 6.395911 4.786428 2.190048 9 N 9.353605 12.848921 15.794993 9.548459 11.073486 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678655 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918584 14 C 3.914548 4.095180 6.384346 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664069 18 C 2.538467 6.256534 9.976978 4.400742 5.652000 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965203 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143882 5.872006 23 C 7.496050 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602823 25 C 7.080376 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561676 7.726336 27 C 4.975407 8.065396 11.080723 4.916750 6.685166 28 C 6.079800 9.997396 13.544347 7.483939 8.743493 29 C 6.293331 9.428207 12.302585 6.086300 7.834911 30 C 6.767833 10.320463 13.487717 7.284354 8.796856 31 C 8.192770 11.710790 14.747768 8.509194 10.032894 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281910 3.894371 7.443694 2.594454 2.073030 34 H 3.417222 2.309837 6.349835 3.355151 2.059583 35 H 4.381178 4.954086 6.941209 2.530437 5.193520 36 H 4.784084 3.906925 5.449327 3.102893 5.175854 37 H 3.818360 4.601055 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468846 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871466 3.456305 6.131592 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188819 6.697110 44 H 8.014270 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693141 12.674525 7.056873 7.969423 46 H 4.904955 7.449244 10.160074 3.991773 6.035695 47 H 6.779534 10.853116 14.536367 8.521720 9.646692 48 H 7.116724 9.908004 12.424447 6.242527 8.143428 6 7 8 9 10 6 N 0.000000 7 N 5.080905 0.000000 8 N 6.952026 2.254707 0.000000 9 N 7.611989 10.676831 12.660588 0.000000 10 C 3.230506 2.975420 4.499765 10.382437 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576111 2.428145 3.608965 10.423002 1.547222 13 C 4.672473 3.426077 4.412435 11.827512 1.535093 14 C 3.026172 5.382614 7.027505 10.100878 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926496 2.578010 17 C 5.501464 3.710443 4.733524 12.223993 2.548253 18 C 1.377274 5.983641 7.747563 6.865744 4.441290 19 C 6.852742 5.238436 5.244932 14.224482 3.868080 20 C 6.836809 4.739312 5.279491 13.578418 3.844316 21 C 6.047575 2.198887 1.323798 12.256871 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497431 14.498385 4.333290 24 C 2.453697 6.695442 8.589969 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708237 4.126834 26 C 3.743719 7.869913 9.652218 4.833087 6.837285 27 C 2.829701 6.504144 8.579008 4.834629 5.611667 28 C 4.878241 8.727369 10.575639 3.510892 7.936243 29 C 4.214941 7.513480 9.602162 3.512208 6.903761 30 C 5.072153 8.572655 10.557457 2.592131 7.970555 31 C 6.467045 9.703352 11.692517 1.163215 9.288014 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953913 2.732269 4.161704 9.445786 2.160033 34 H 4.058639 3.303134 3.920167 11.106518 2.194103 35 H 2.796797 5.288856 7.173232 9.317554 2.830947 36 H 4.063809 5.509396 6.984551 11.065726 2.767572 37 H 3.259719 6.386861 7.986838 10.144110 3.502147 38 H 3.784307 1.920954 4.054827 9.713935 1.934193 39 H 5.275005 3.556062 4.966223 11.523854 2.708455 40 H 7.583890 6.074436 5.800372 15.062712 4.730981 41 H 7.579307 5.315197 5.866274 13.989918 4.713850 42 H 6.400677 3.228130 2.152204 12.865311 4.014450 43 H 3.358708 7.332360 8.683289 7.747249 5.836503 44 H 7.092514 2.103195 2.149898 11.865658 4.960894 45 H 4.107479 8.278606 9.903402 5.634070 7.128739 46 H 2.448428 5.767299 7.925234 5.654349 4.831233 47 H 5.844945 9.673959 11.445069 3.492674 8.914862 48 H 4.844079 7.654357 9.803575 3.495211 7.231066 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823896 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940821 5.567738 7.048567 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703839 8.343151 6.608408 4.731174 27 C 5.220688 5.820207 7.063435 5.376919 4.121369 28 C 7.362930 7.831448 9.446998 7.683562 5.978547 29 C 6.583094 7.086934 8.333335 6.649067 5.506990 30 C 7.545432 8.004274 9.448412 7.706621 6.308485 31 C 8.919913 9.326049 10.747605 9.012788 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782921 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618942 6.467340 41 H 5.629705 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937483 6.406008 5.621945 43 H 4.948865 5.462838 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879170 8.610625 6.916176 4.862345 46 H 4.567007 5.222760 6.218409 4.615515 3.712666 47 H 8.302763 8.732966 10.430681 8.659041 6.875662 48 H 7.045929 7.519744 8.582978 6.977652 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309845 6.820059 4.534108 4.997549 22 C 6.660714 7.300260 1.373678 8.012936 8.565513 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919244 7.804683 1.470268 9.270603 9.173232 25 C 4.905291 4.346986 7.245191 5.578931 5.080776 26 C 9.131360 9.162626 2.511249 10.497060 10.527948 27 C 8.120326 7.586631 2.481812 9.422049 8.958028 28 C 10.327249 10.157320 3.780532 11.685494 11.535635 29 C 9.441341 8.755246 3.761825 10.726036 10.116305 30 C 10.472355 9.980841 4.273642 11.795676 11.354933 31 C 11.817833 11.198614 5.702538 13.126736 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492944 3.621683 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558648 3.845909 4.093757 5.577865 4.996511 36 H 3.360816 3.004090 5.346319 4.142314 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094399 4.392805 5.368607 43 H 7.579190 8.339881 2.219944 8.920465 9.591681 44 H 5.792388 4.898223 7.949046 6.362532 5.538809 45 H 9.254304 9.553971 2.745194 10.622558 10.893546 46 H 7.358414 6.627614 2.668642 8.615060 7.987274 47 H 11.258205 11.187087 4.656342 12.625292 12.564214 48 H 9.781304 8.837865 4.629392 11.011257 10.165679 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073527 8.852810 0.000000 24 C 7.808018 2.539194 9.807581 0.000000 25 C 2.089958 7.664441 5.631883 7.932295 0.000000 26 C 8.857061 3.028821 11.109147 1.403415 9.055278 27 C 7.962282 3.776223 9.767663 1.402980 7.730385 28 C 9.890761 4.412160 12.213931 2.425587 9.875002 29 C 9.095208 4.958603 11.002275 2.426154 8.670819 30 C 10.003757 5.219999 12.171356 2.803583 9.704548 31 C 11.227689 6.625272 13.442009 4.232498 10.778036 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645050 3.870572 34 H 2.647805 4.607900 5.110944 6.047232 4.137262 35 H 6.405303 4.866563 5.734295 4.896556 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357775 7.591881 38 H 3.678723 5.670389 5.129835 5.621465 3.142204 39 H 4.691795 7.284382 3.373665 7.428691 4.286336 40 H 5.045814 8.512333 2.162479 9.984711 6.327349 41 H 5.781849 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168467 8.197947 3.149533 43 H 7.613168 1.080621 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494822 1.081424 45 H 9.016607 2.732669 11.352775 2.165018 9.442223 46 H 7.353321 4.039890 8.862681 2.146716 7.014105 47 H 10.746619 5.072575 13.204199 3.408813 10.791501 48 H 9.416287 5.900278 11.155538 3.409578 8.764062 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412599 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809075 6.140962 8.076902 7.520171 8.393513 33 H 5.727317 4.951780 6.827957 6.189624 7.032443 34 H 7.076065 6.504518 8.294660 7.811377 8.625123 35 H 6.233219 4.686416 7.173819 5.873096 7.024600 36 H 7.689889 6.364691 8.749185 7.605074 8.717514 37 H 6.515956 5.551590 7.614031 6.803175 7.744549 38 H 6.946672 5.273915 7.800524 6.349367 7.545211 39 H 8.816277 7.031308 9.703129 8.107502 9.392808 40 H 11.152204 10.244764 12.389579 11.576169 12.589722 41 H 11.226818 9.501258 12.161815 10.581842 11.873463 42 H 9.178211 8.513868 10.292397 9.702760 10.536520 43 H 2.922019 4.322265 4.257989 5.323012 5.301395 44 H 9.616570 8.142335 10.323976 8.960472 10.027134 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349540 3.256750 0.000000 34 H 9.986029 2.608694 1.779508 0.000000 35 H 8.266586 3.059483 4.256101 4.744457 0.000000 36 H 9.996916 2.498634 4.714385 4.530198 1.776284 37 H 9.054055 2.475975 4.852741 4.878191 1.774342 38 H 8.712033 4.034416 2.594930 3.459951 3.484898 39 H 10.541861 4.311108 4.529481 4.582908 3.539238 40 H 13.947529 4.494091 6.149525 4.651345 6.448835 41 H 13.018723 5.798435 6.603174 6.119731 5.557035 42 H 11.806702 4.913062 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922851 44 H 11.003080 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921451 7.089526 6.700863 46 H 4.598290 5.573130 4.474364 6.004437 3.824907 47 H 2.675034 8.954898 7.711452 9.130697 8.194663 48 H 2.675932 8.049129 6.686566 8.339439 6.087611 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946952 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592984 6.665689 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672415 7.145978 45 H 8.002550 6.731903 7.467768 9.319654 11.188629 46 H 5.531320 4.935307 4.372073 6.015904 9.490374 47 H 9.736095 8.529801 8.827668 10.759596 13.291317 48 H 7.849276 7.213604 6.441329 8.084054 11.919397 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292092 0.000000 45 H 11.664032 9.214885 2.259810 10.086271 0.000000 46 H 8.483752 7.969222 4.792891 7.401230 4.297257 47 H 13.212224 11.100651 4.707229 11.247405 2.453507 48 H 10.526897 10.113368 6.344823 8.934515 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887236928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000523 -0.000002606 -0.000001821 2 9 0.000000355 -0.000001877 -0.000000378 3 9 -0.000000228 0.000001223 0.000000268 4 8 -0.000000239 0.000001238 0.000000514 5 7 0.000000073 -0.000000797 0.000002534 6 7 0.000000076 -0.000000223 -0.000001244 7 7 -0.000000146 0.000000337 0.000003160 8 7 0.000000038 -0.000000832 0.000004543 9 7 -0.000000308 0.000001915 -0.000000546 10 6 -0.000000005 0.000000073 0.000000163 11 6 0.000000090 -0.000000302 -0.000001324 12 6 0.000000173 -0.000001084 0.000001162 13 6 -0.000000077 0.000000375 0.000000163 14 6 -0.000000097 0.000000891 -0.000002321 15 6 0.000000186 -0.000000889 -0.000001363 16 6 0.000000099 -0.000000614 -0.000000062 17 6 -0.000000313 0.000001668 0.000000480 18 6 0.000000199 -0.000001022 -0.000001379 19 6 0.000000079 -0.000000351 -0.000000046 20 6 -0.000000387 0.000001968 0.000000509 21 6 0.000000168 -0.000001475 0.000003358 22 6 0.000000487 -0.000002348 -0.000001663 23 6 -0.000000186 0.000000955 0.000000215 24 6 0.000000120 -0.000000413 -0.000001216 25 6 -0.000000169 0.000000241 0.000004390 26 6 0.000000295 -0.000001149 -0.000001456 27 6 -0.000000131 0.000000954 -0.000000828 28 6 0.000000148 -0.000000534 -0.000001375 29 6 -0.000000177 0.000001542 -0.000000556 30 6 -0.000000069 0.000000815 -0.000000893 31 6 -0.000000415 0.000001338 -0.000000595 32 1 0.000000253 -0.000001107 -0.000001655 33 1 0.000000188 -0.000001205 0.000001196 34 1 0.000000344 -0.000002029 0.000000845 35 1 -0.000000256 0.000001689 -0.000002014 36 1 -0.000000174 0.000001304 -0.000002293 37 1 -0.000000016 0.000000580 -0.000003357 38 1 -0.000000275 0.000001295 0.000001519 39 1 -0.000000463 0.000002447 0.000000675 40 1 0.000000214 -0.000001148 -0.000000272 41 1 -0.000000567 0.000002981 0.000000733 42 1 0.000000358 -0.000002430 0.000003067 43 1 0.000000637 -0.000003172 -0.000001851 44 1 -0.000000332 0.000001034 0.000005148 45 1 0.000000446 -0.000002205 -0.000001791 46 1 -0.000000268 0.000001510 -0.000000595 47 1 0.000000230 -0.000001147 -0.000001483 48 1 -0.000000480 0.000002583 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000021 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -3.00D-11 DEPred=-3.39D-12 R= 8.85D+00 Trust test= 8.85D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-8.88760822D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12085 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 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D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000042 0.000004 NO Predicted change in Energy=-8.887869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718991 2.571735 2 9 0 -3.568842 -1.114857 1.743989 3 9 0 -7.012125 -1.112363 -1.424060 4 8 0 -0.871096 0.270591 -1.266954 5 7 0 -2.118226 2.042416 0.710865 6 7 0 1.546812 -1.022803 0.238439 7 7 0 -1.809841 2.736448 -0.406761 8 7 0 -3.471522 3.764289 0.718434 9 7 0 8.643688 0.965919 -1.664643 10 6 0 -1.558201 -0.216479 -0.142148 11 6 0 -0.888708 -1.568586 0.262968 12 6 0 -1.428071 0.804225 1.013329 13 6 0 -3.036807 -0.461683 -0.473975 14 6 0 -0.805908 -2.525841 -0.929189 15 6 0 0.475533 -1.388885 0.874221 16 6 0 -3.968700 -0.894932 0.470496 17 6 0 -3.518012 -0.261968 -1.770234 18 6 0 2.648902 -0.973447 1.062965 19 6 0 -5.305010 -1.120557 0.183601 20 6 0 -4.850703 -0.475129 -2.109708 21 6 0 -3.110314 2.667042 1.364977 22 6 0 2.401547 -1.319474 2.369132 23 6 0 -5.723654 -0.901292 -1.120634 24 6 0 3.943664 -0.566211 0.497776 25 6 0 -2.651627 3.756995 -0.358256 26 6 0 5.123767 -0.594188 1.256820 27 6 0 4.009802 -0.135898 -0.835944 28 6 0 6.332507 -0.201122 0.706606 29 6 0 5.213765 0.258881 -1.397558 30 6 0 6.385025 0.229488 -0.627700 31 6 0 7.629994 0.635340 -1.199656 32 1 0 -1.532187 -2.011901 1.029112 33 1 0 -0.368543 1.026902 1.163402 34 1 0 -1.846956 0.412240 1.940019 35 1 0 -0.149331 -2.116108 -1.698027 36 1 0 -1.796418 -2.689609 -1.361300 37 1 0 -0.407178 -3.491270 -0.606820 38 1 0 -1.060912 1.227192 -1.329422 39 1 0 -2.812360 0.062946 -2.526416 40 1 0 -5.990992 -1.455089 0.952565 41 1 0 -5.211090 -0.316744 -3.119852 42 1 0 -3.525262 2.297395 2.292384 43 1 0 3.084629 -1.357272 3.205621 44 1 0 -2.664855 4.518212 -1.126274 45 1 0 5.105343 -0.931715 2.287806 46 1 0 3.098874 -0.115073 -1.423473 47 1 0 7.238912 -0.227654 1.301964 48 1 0 5.253799 0.591437 -2.429444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617034 4.273532 6.296783 0.000000 5 N 5.082229 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333391 8.719365 3.128155 4.801173 7 N 5.938636 4.748933 6.550726 2.775180 1.351247 8 N 7.163067 4.986712 6.395927 4.786429 2.190048 9 N 9.353603 12.848902 15.794987 9.548442 11.073422 10 C 3.865682 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678673 2.966419 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918587 14 C 3.914539 4.095188 6.384352 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025211 4.304428 16 C 5.229349 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664073 18 C 2.538467 6.256527 9.976976 4.400743 5.651983 19 C 6.534989 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664771 21 C 5.965221 3.828401 6.106288 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143891 5.872010 23 C 7.496051 3.590946 1.340439 4.994200 5.001891 24 C 3.979873 7.634906 11.136474 5.195808 6.602791 25 C 7.080397 5.384762 6.622728 4.018835 2.089812 26 C 4.705028 8.721804 12.439273 6.561681 7.726333 27 C 4.975406 8.065374 11.080715 4.916724 6.685088 28 C 6.079799 9.997389 13.544346 7.483940 8.743477 29 C 6.293330 9.428184 12.302577 6.086274 7.834828 30 C 6.767832 10.320447 13.487712 7.284341 8.796803 31 C 8.192769 11.710771 14.747762 8.509178 10.032834 32 H 2.768924 2.337456 6.070993 3.304350 4.108797 33 H 3.281932 3.894371 7.443696 2.594455 2.073030 34 H 3.417238 2.309837 6.349836 3.355151 2.059583 35 H 4.381169 4.954093 6.941219 2.530435 5.193519 36 H 4.784076 3.906936 5.449335 3.102887 5.175856 37 H 3.818342 4.601061 7.067703 3.847414 5.940174 38 H 5.212767 4.606600 6.395265 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323330 3.857474 40 H 6.936273 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459472 42 H 5.871482 3.456313 6.131608 4.880719 2.132127 43 H 2.447494 6.816436 11.110282 6.188830 6.697118 44 H 8.014290 6.386475 7.119747 4.612986 3.131045 45 H 4.436513 8.693145 12.674527 7.056889 7.969452 46 H 4.904954 7.449215 10.160064 3.991729 6.035586 47 H 6.779534 10.853113 14.536368 8.521727 9.646692 48 H 7.116723 9.907975 12.424437 6.242489 8.143319 6 7 8 9 10 6 N 0.000000 7 N 5.080883 0.000000 8 N 6.952001 2.254707 0.000000 9 N 7.611989 10.676765 12.660499 0.000000 10 C 3.230496 2.975420 4.499768 10.382417 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576089 2.428145 3.608966 10.422955 1.547223 13 C 4.672467 3.426078 4.412444 11.827497 1.535093 14 C 3.026181 5.382611 7.027510 10.100898 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521872 4.314762 4.692227 12.926481 2.578010 17 C 5.501461 3.710446 4.733537 12.223984 2.548252 18 C 1.377274 5.983628 7.747544 6.865744 4.441285 19 C 6.852738 5.238437 5.244944 14.224470 3.868080 20 C 6.836807 4.739314 5.279507 13.578412 3.844315 21 C 6.047550 2.198886 1.323798 12.256793 3.604881 22 C 2.314830 6.472393 7.941183 7.775518 4.816921 23 C 7.397399 5.390798 5.497446 14.498377 4.333290 24 C 2.453698 6.695413 8.589930 5.395711 5.549984 25 C 6.389789 1.323809 1.353345 11.708154 4.126836 26 C 3.743717 7.869915 9.652211 4.833087 6.837285 27 C 2.829703 6.504062 8.578914 4.834629 5.611640 28 C 4.878240 8.727356 10.575614 3.510891 7.936239 29 C 4.214943 7.513392 9.602058 3.512208 6.903734 30 C 5.072153 8.572601 10.557387 2.592130 7.970538 31 C 6.467045 9.703290 11.692436 1.163215 9.287995 32 H 3.329221 4.968465 6.100977 10.939476 2.143844 33 H 2.953884 2.732271 4.161703 9.445732 2.160033 34 H 4.058618 3.303134 3.920168 11.106473 2.194102 35 H 2.796804 5.288853 7.173236 9.317573 2.830948 36 H 4.063815 5.509394 6.984559 11.065745 2.767571 37 H 3.259734 6.386859 7.986842 10.144145 3.502147 38 H 3.784295 1.920952 4.054827 9.713902 1.934193 39 H 5.275002 3.556065 4.966235 11.523846 2.708454 40 H 7.583887 6.074436 5.800384 15.062699 4.730982 41 H 7.579306 5.315200 5.866291 13.989915 4.713849 42 H 6.400651 3.228129 2.152204 12.865233 4.014453 43 H 3.358708 7.332372 8.683294 7.747246 5.836508 44 H 7.092491 2.103195 2.149898 11.865570 4.960895 45 H 4.107475 8.278640 9.903434 5.634070 7.128749 46 H 2.448432 5.767180 7.925107 5.654349 4.831192 47 H 5.844943 9.673964 11.445065 3.492673 8.914863 48 H 4.844082 7.654236 9.803436 3.495211 7.231030 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447953 5.911969 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843040 5.827833 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629885 6.126950 5.435962 22 C 3.914557 4.584132 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182667 6.530476 24 C 4.940821 5.567712 7.048560 5.332430 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171471 6.703836 8.343151 6.608401 4.731173 27 C 5.220690 5.820146 7.063417 5.376950 4.121371 28 C 7.362929 7.831435 9.446995 7.683562 5.978546 29 C 6.583097 7.086872 8.333316 6.649098 5.506991 30 C 7.545432 8.004234 9.448400 7.706637 6.308485 31 C 8.919913 9.326005 10.747591 9.012806 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185089 3.545835 1.090911 2.745136 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091998 3.427693 5.618951 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937492 6.406015 5.621940 43 H 4.948865 5.462844 7.198158 5.796420 3.499114 44 H 6.491056 4.461080 5.036189 7.287881 6.982680 45 H 6.358791 6.879192 8.610632 6.916155 4.862342 46 H 4.567011 5.222675 6.218381 4.615565 3.712668 47 H 8.302760 8.732965 10.430682 8.659033 6.875661 48 H 7.045934 7.519664 8.582952 6.977696 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771549 4.309856 6.820039 4.534119 4.997562 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919236 7.804680 1.470268 9.270597 9.173230 25 C 4.905297 4.346995 7.245174 5.578939 5.080787 26 C 9.131358 9.162628 2.511249 10.497059 10.527950 27 C 8.120309 7.586618 2.481812 9.422035 8.958018 28 C 10.327245 10.157320 3.780532 11.685491 11.535635 29 C 9.441322 8.755232 3.761825 10.726021 10.116295 30 C 10.472343 9.980834 4.273641 11.795666 11.354928 31 C 11.817819 11.198605 5.702537 13.126725 12.563006 32 H 2.737932 3.852545 4.308252 3.967818 4.819379 33 H 4.139408 4.492946 3.621664 5.471772 5.749705 34 H 2.893094 4.124677 4.785613 4.170444 5.119591 35 H 4.558656 3.845915 4.093758 5.577873 4.996518 36 H 3.360826 3.004089 5.346321 4.142325 3.846127 37 H 4.537182 4.632409 4.297353 5.498528 5.576800 38 H 4.024717 2.906759 4.932448 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702278 4.801588 7.094377 4.392819 5.368621 43 H 7.579189 8.339884 2.219944 8.920463 9.591683 44 H 5.792393 4.898232 7.949031 6.362539 5.538820 45 H 9.254309 9.553978 2.745192 10.622560 10.893551 46 H 7.358389 6.627593 2.668642 8.615041 7.987260 47 H 11.258204 11.187090 4.656342 12.625292 12.564217 48 H 9.781280 8.837846 4.629392 11.011238 10.165665 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073541 8.852809 0.000000 24 C 7.807980 2.539193 9.807577 0.000000 25 C 2.089958 7.664447 5.631892 7.932260 0.000000 26 C 8.857054 3.028821 11.109147 1.403415 9.055276 27 C 7.962197 3.776221 9.767653 1.402980 7.730294 28 C 9.890737 4.412160 12.213929 2.425587 9.874983 29 C 9.095115 4.958601 11.002264 2.426154 8.670717 30 C 10.003694 5.219998 12.171350 2.803583 9.704482 31 C 11.227617 6.625270 13.442002 4.232497 10.777960 32 H 4.949323 4.213000 4.839759 5.688346 6.038054 33 H 3.201250 3.825266 6.132860 4.645017 3.870572 34 H 2.647806 4.607900 5.110945 6.047206 4.137263 35 H 6.405305 4.866558 5.734304 4.896563 6.523022 36 H 6.152448 5.780683 4.321942 6.396368 6.579984 37 H 7.008547 4.632701 5.936069 5.357791 7.591883 38 H 3.678723 5.670400 5.129835 5.621452 3.142203 39 H 4.691804 7.284387 3.373665 7.428689 4.286345 40 H 5.045825 8.512330 2.162479 9.984705 6.327356 41 H 5.781862 9.438573 2.145062 9.846775 5.547307 42 H 1.081159 6.943680 5.168483 8.197909 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471220 44 H 3.135538 8.483211 6.223127 8.494787 1.081424 45 H 9.016634 2.732670 11.352779 2.165017 9.442258 46 H 7.353205 4.039888 8.862666 2.146716 7.013976 47 H 10.746614 5.072576 13.204200 3.408813 10.791502 48 H 9.416164 5.900276 11.155524 3.409578 8.763923 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140966 8.076902 7.520176 8.393514 33 H 5.727314 4.951706 6.827941 6.189550 7.032396 34 H 7.076060 6.504463 8.294645 7.811319 8.625084 35 H 6.233211 4.686449 7.173817 5.873129 7.024615 36 H 7.689883 6.364718 8.749184 7.605102 8.717528 37 H 6.515948 5.551642 7.614034 6.803227 7.744578 38 H 6.946678 5.273867 7.800522 6.349318 7.545184 39 H 8.816281 7.031296 9.703131 8.107489 9.392802 40 H 11.152201 10.244751 12.389575 11.576154 12.589711 41 H 11.226821 9.501252 12.161817 10.581835 11.873461 42 H 9.178200 8.513786 10.292371 9.702670 10.536457 43 H 2.922020 4.322261 4.257989 5.323009 5.301393 44 H 9.616569 8.142241 10.323957 8.960365 10.027066 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349488 3.256751 0.000000 34 H 9.985986 2.608696 1.779507 0.000000 35 H 8.266604 3.059483 4.256095 4.744455 0.000000 36 H 9.996933 2.498634 4.714382 4.530202 1.776284 37 H 9.054087 2.475975 4.852737 4.878190 1.774342 38 H 8.712002 4.034416 2.594931 3.459951 3.484896 39 H 10.541854 4.311103 4.529482 4.582908 3.539241 40 H 13.947517 4.494090 6.149526 4.651346 6.448845 41 H 13.018720 5.798430 6.603175 6.119732 5.557041 42 H 11.806630 4.913068 3.585196 2.548467 6.841001 43 H 6.636061 5.145941 4.666833 5.390125 5.922844 44 H 11.003000 6.969290 4.764968 5.189424 7.118214 45 H 4.581693 6.841631 5.921477 7.089544 6.700840 46 H 4.598290 5.573136 4.474260 6.004362 3.824964 47 H 2.675034 8.954896 7.711451 9.130694 8.194653 48 H 2.675931 8.049136 6.686471 8.339367 6.087658 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156928 4.701298 2.419882 0.000000 40 H 4.946965 6.144648 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419386 7.185853 4.509527 5.359274 4.685731 43 H 6.815901 5.592974 6.665701 8.345521 9.351616 44 H 7.263753 8.337790 3.666704 4.672424 7.145984 45 H 8.002529 6.731870 7.467793 9.319662 11.188631 46 H 5.531364 4.935385 4.371995 6.015884 9.490356 47 H 9.736087 8.529791 8.827675 10.759601 13.291315 48 H 7.849316 7.213675 6.441258 8.084035 11.919379 41 42 43 44 45 41 H 0.000000 42 H 6.242439 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816740 4.166479 9.292103 0.000000 45 H 11.664037 9.214908 2.259817 10.086309 0.000000 46 H 8.483742 7.969113 4.792887 7.401096 4.297256 47 H 13.212228 11.100642 4.707230 11.247408 2.453508 48 H 10.526888 10.113252 6.344818 8.934366 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893655347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1314 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000002875 -0.000001916 2 9 0.000000379 -0.000001846 -0.000000395 3 9 -0.000000338 0.000001219 0.000000227 4 8 -0.000000097 0.000001291 0.000000434 5 7 -0.000000169 -0.000000467 0.000002484 6 7 0.000000008 -0.000000606 -0.000001110 7 7 0.000000222 0.000000397 0.000003070 8 7 0.000000188 -0.000000916 0.000004699 9 7 -0.000000443 0.000001862 -0.000000499 10 6 -0.000000068 0.000000007 0.000000299 11 6 0.000000118 -0.000000286 -0.000001349 12 6 0.000000196 -0.000001129 0.000001029 13 6 -0.000000165 0.000000384 0.000000136 14 6 -0.000000146 0.000000875 -0.000002345 15 6 0.000000208 -0.000000445 -0.000001401 16 6 0.000000234 -0.000000652 -0.000000015 17 6 -0.000000322 0.000001707 0.000000482 18 6 0.000000270 -0.000000965 -0.000001369 19 6 -0.000000105 -0.000000338 -0.000000207 20 6 -0.000000459 0.000001934 0.000000515 21 6 0.000000065 -0.000001531 0.000003352 22 6 0.000000497 -0.000002153 -0.000001602 23 6 0.000000033 0.000000960 0.000000336 24 6 0.000000100 -0.000000450 -0.000001225 25 6 -0.000000300 -0.000000092 0.000004438 26 6 0.000000306 -0.000001095 -0.000001513 27 6 -0.000000202 0.000000915 -0.000000809 28 6 -0.000000006 -0.000000584 -0.000001256 29 6 -0.000000267 0.000001507 -0.000000512 30 6 -0.000000093 0.000000801 -0.000000885 31 6 -0.000000048 0.000001453 -0.000000757 32 1 0.000000266 -0.000001182 -0.000001630 33 1 0.000000164 -0.000001189 0.000001191 34 1 0.000000289 -0.000001991 0.000000862 35 1 -0.000000268 0.000001692 -0.000001980 36 1 -0.000000181 0.000001302 -0.000002289 37 1 -0.000000017 0.000000562 -0.000003378 38 1 -0.000000273 0.000001398 0.000001444 39 1 -0.000000457 0.000002452 0.000000694 40 1 0.000000273 -0.000001156 -0.000000236 41 1 -0.000000569 0.000002985 0.000000740 42 1 0.000000306 -0.000002370 0.000003102 43 1 0.000000664 -0.000003152 -0.000001861 44 1 -0.000000333 0.000001025 0.000005162 45 1 0.000000451 -0.000002192 -0.000001764 46 1 -0.000000248 0.000001491 -0.000000610 47 1 0.000000273 -0.000001130 -0.000001459 48 1 -0.000000474 0.000002572 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005162 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000065 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -2.36D-11 DEPred=-8.89D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.05814612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 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 0.000450 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.848722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718923 2.571741 2 9 0 -3.568845 -1.114895 1.743967 3 9 0 -7.012106 -1.112385 -1.424108 4 8 0 -0.871093 0.270647 -1.266925 5 7 0 -2.118277 2.042417 0.710912 6 7 0 1.546828 -1.022793 0.238433 7 7 0 -1.809888 2.736476 -0.406695 8 7 0 -3.471615 3.764254 0.718492 9 7 0 8.643733 0.965784 -1.664690 10 6 0 -1.558203 -0.216453 -0.142135 11 6 0 -0.888696 -1.568559 0.262963 12 6 0 -1.428100 0.804233 1.013361 13 6 0 -3.036803 -0.461671 -0.473980 14 6 0 -0.805887 -2.525796 -0.929208 15 6 0 0.475544 -1.388850 0.874219 16 6 0 -3.968696 -0.894952 0.470475 17 6 0 -3.518001 -0.261935 -1.770238 18 6 0 2.648914 -0.973418 1.062964 19 6 0 -5.305001 -1.120589 0.183566 20 6 0 -4.850687 -0.475108 -2.109727 21 6 0 -3.110391 2.667004 1.365020 22 6 0 2.401550 -1.319410 2.369138 23 6 0 -5.723639 -0.901303 -1.120667 24 6 0 3.943682 -0.566210 0.497768 25 6 0 -2.651703 3.756999 -0.358186 26 6 0 5.123769 -0.594105 1.256840 27 6 0 4.009843 -0.136012 -0.835988 28 6 0 6.332516 -0.201074 0.706616 29 6 0 5.213813 0.258733 -1.397610 30 6 0 6.385057 0.229419 -0.627727 31 6 0 7.630034 0.635235 -1.199693 32 1 0 -1.532169 -2.011892 1.029101 33 1 0 -0.368578 1.026927 1.163448 34 1 0 -1.846987 0.412226 1.940040 35 1 0 -0.149315 -2.116045 -1.698041 36 1 0 -1.796396 -2.689569 -1.361319 37 1 0 -0.407145 -3.491225 -0.606854 38 1 0 -1.060923 1.227246 -1.329381 39 1 0 -2.812348 0.063004 -2.526408 40 1 0 -5.990984 -1.455146 0.952519 41 1 0 -5.211070 -0.316707 -3.119870 42 1 0 -3.525346 2.297331 2.292414 43 1 0 3.084628 -1.357196 3.205630 44 1 0 -2.664938 4.518230 -1.126190 45 1 0 5.105329 -0.931536 2.287857 46 1 0 3.098927 -0.115249 -1.423537 47 1 0 7.238909 -0.227541 1.301997 48 1 0 5.253864 0.591199 -2.429525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617009 4.273531 6.296787 0.000000 5 N 5.082193 3.624909 6.201665 2.933679 0.000000 6 N 2.562474 5.333406 8.719370 3.128167 4.801222 7 N 5.938598 4.748930 6.550719 2.775184 1.351247 8 N 7.163031 4.986697 6.395890 4.786427 2.190047 9 N 9.353605 12.848938 15.794997 9.548473 11.073548 10 C 3.865663 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367924 2.392393 3.840790 12 C 3.678640 2.966416 6.387158 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419784 2.918581 14 C 3.914557 4.095173 6.384341 2.817517 5.028015 15 C 1.750722 4.145913 7.837323 3.025204 4.304435 16 C 5.229345 1.352789 3.591526 3.737958 3.479942 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256541 9.976980 4.400742 5.652018 19 C 6.534989 2.334336 2.344971 4.868163 4.520831 20 C 7.403643 4.111375 2.355404 4.135654 4.664761 21 C 5.965187 3.828386 6.106258 4.205249 1.342482 22 C 1.712683 6.006519 10.151280 5.143873 5.872003 23 C 7.496050 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634927 11.136480 5.195818 6.602855 25 C 7.080358 5.384751 6.622703 4.018834 2.089810 26 C 4.705028 8.721815 12.439275 6.561673 7.726352 27 C 4.975407 8.065413 11.080728 4.916768 6.685230 28 C 6.079800 9.997405 13.544350 7.483941 8.743521 29 C 6.293332 9.428225 12.302591 6.086320 7.834981 30 C 6.767834 10.320479 13.487722 7.284366 8.796909 31 C 8.192771 11.710806 14.747773 8.509207 10.032953 32 H 2.768926 2.337453 6.071001 3.304352 4.108794 33 H 3.281892 3.894369 7.443692 2.594454 2.073030 34 H 3.417209 2.309834 6.349833 3.355152 2.059582 35 H 4.381185 4.954080 6.941201 2.530440 5.193522 36 H 4.784091 3.906914 5.449320 3.102898 5.175851 37 H 3.818376 4.601049 7.067694 3.847418 5.940174 38 H 5.212737 4.606600 6.395266 0.977250 2.438298 39 H 6.468842 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223905 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871452 3.456295 6.131573 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188809 6.697104 44 H 8.014252 6.386466 7.119722 4.612987 3.131044 45 H 4.436514 8.693142 12.674526 7.056864 7.969418 46 H 4.904956 7.449265 10.160082 3.991804 6.035777 47 H 6.779534 10.853123 14.536369 8.521718 9.646710 48 H 7.116724 9.908026 12.424455 6.242555 8.143515 6 7 8 9 10 6 N 0.000000 7 N 5.080929 0.000000 8 N 6.952053 2.254708 0.000000 9 N 7.611989 10.676896 12.660673 0.000000 10 C 3.230516 2.975421 4.499761 10.382454 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576134 2.428144 3.608964 10.423045 1.547222 13 C 4.672479 3.426076 4.412425 11.827525 1.535093 14 C 3.026164 5.382616 7.027500 10.100860 2.553141 15 C 1.298411 4.886948 6.492980 8.871847 2.558049 16 C 5.521883 4.314760 4.692206 12.926509 2.578009 17 C 5.501468 3.710440 4.733511 12.224001 2.548253 18 C 1.377274 5.983655 7.747585 6.865745 4.441294 19 C 6.852747 5.238432 5.244915 14.224492 3.868079 20 C 6.836812 4.739308 5.279474 13.578423 3.844316 21 C 6.047602 2.198888 1.323797 12.256946 3.604875 22 C 2.314830 6.472378 7.941180 7.775521 4.816913 23 C 7.397405 5.390792 5.497412 14.498391 4.333290 24 C 2.453697 6.695473 8.590009 5.395712 5.550004 25 C 6.389838 1.323809 1.353345 11.708318 4.126831 26 C 3.743720 7.869926 9.652240 4.833087 6.837288 27 C 2.829700 6.504211 8.579085 4.834629 5.611688 28 C 4.878241 8.727395 10.575677 3.510893 7.936250 29 C 4.214941 7.513555 9.602251 3.512208 6.903783 30 C 5.072153 8.572708 10.557526 2.592130 7.970570 31 C 6.467045 9.703412 11.692596 1.163215 9.288031 32 H 3.329218 4.968465 6.100967 10.939471 2.143846 33 H 2.953944 2.732267 4.161704 9.445837 2.160034 34 H 4.058661 3.303133 3.920165 11.106562 2.194103 35 H 2.796789 5.288860 7.173230 9.317536 2.830947 36 H 4.063802 5.509397 6.984540 11.065709 2.767571 37 H 3.259705 6.386863 7.986833 10.144079 3.502147 38 H 3.784320 1.920957 4.054828 9.713966 1.934195 39 H 5.275008 3.556060 4.966212 11.523860 2.708456 40 H 7.583894 6.074432 5.800356 15.062723 4.730980 41 H 7.579309 5.315193 5.866257 13.989921 4.713851 42 H 6.400704 3.228131 2.152203 12.865386 4.014447 43 H 3.358707 7.332349 8.683285 7.747251 5.836498 44 H 7.092539 2.103195 2.149897 11.865745 4.960892 45 H 4.107480 8.278596 9.903399 5.634070 7.128735 46 H 2.448427 5.767389 7.925330 5.654348 4.831263 47 H 5.844945 9.673973 11.445096 3.492676 8.914865 48 H 4.844078 7.654453 9.803687 3.495210 7.231094 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104284 1.395763 3.823890 4.489790 17 C 3.571333 3.640443 1.397044 3.631523 4.920517 18 C 3.675442 4.447983 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827835 20 C 4.745805 4.806712 2.442544 4.686081 6.173134 21 C 4.908202 2.534498 3.629868 6.126940 5.435970 22 C 3.914558 4.584126 6.196347 4.756270 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940821 5.567764 7.048574 5.332414 3.584192 25 C 5.644075 3.478098 4.237792 6.573174 6.146402 26 C 6.171474 6.703852 8.343154 6.608408 4.731175 27 C 5.220686 5.820256 7.063450 5.376896 4.121369 28 C 7.362931 7.831469 9.447003 7.683558 5.978548 29 C 6.583093 7.086985 8.333351 6.649044 5.506989 30 C 7.545432 8.004312 9.448423 7.706607 6.308485 31 C 8.919912 9.326091 10.747618 9.012771 7.719117 32 H 1.094335 2.818092 2.631799 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575301 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185095 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699909 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408776 2.736468 3.782923 3.749739 39 H 3.760721 3.872406 2.130287 3.644011 4.947967 40 H 5.149922 5.091994 3.427693 5.618934 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100559 2.874675 3.937474 6.406002 5.621950 43 H 4.948866 5.462833 7.198154 5.796432 3.499115 44 H 6.491054 4.461078 5.036176 7.287879 6.982682 45 H 6.358799 6.879167 8.610623 6.916187 4.862347 46 H 4.567004 5.222825 6.218428 4.615482 3.712665 47 H 8.302763 8.732979 10.430684 8.659041 6.875663 48 H 7.045927 7.519807 8.582998 6.977621 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003735 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771528 4.309834 6.820081 4.534093 4.997535 22 C 6.660715 7.300258 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919251 7.804687 1.470268 9.270609 9.173235 25 C 4.905282 4.346975 7.245209 5.578920 5.080763 26 C 9.131364 9.162627 2.511250 10.497064 10.527949 27 C 8.120340 7.586641 2.481812 9.422060 8.958035 28 C 10.327256 10.157323 3.780533 11.685500 11.535636 29 C 9.441356 8.755257 3.761825 10.726048 10.116313 30 C 10.472367 9.980848 4.273642 11.795685 11.354939 31 C 11.817846 11.198622 5.702538 13.126746 12.563018 32 H 2.737935 3.852555 4.308251 3.967823 4.819388 33 H 4.139406 4.492944 3.621703 5.471770 5.749702 34 H 2.893093 4.124675 4.785645 4.170442 5.119588 35 H 4.558641 3.845905 4.093755 5.577856 4.996504 36 H 3.360805 3.004088 5.346316 4.142304 3.846121 37 H 4.537171 4.632408 4.297341 5.498516 5.576796 38 H 4.024718 2.906759 4.932456 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654022 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702255 4.801566 7.094423 4.392788 5.368593 43 H 7.579191 8.339879 2.219944 8.920467 9.591680 44 H 5.792379 4.898213 7.949064 6.362521 5.538796 45 H 9.254304 9.553969 2.745194 10.622559 10.893544 46 H 7.358432 6.627628 2.668643 8.615074 7.987284 47 H 11.258210 11.187087 4.656342 12.625296 12.564214 48 H 9.781323 8.837880 4.629392 11.011272 10.165689 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073512 8.852810 0.000000 24 C 7.808056 2.539194 9.807584 0.000000 25 C 2.089957 7.664437 5.631869 7.932332 0.000000 26 C 8.857084 3.028820 11.109149 1.403416 9.055296 27 C 7.962353 3.776224 9.767671 1.402980 7.730461 28 C 9.890797 4.412160 12.213934 2.425587 9.875036 29 C 9.095288 4.958604 11.002283 2.426154 8.670906 30 C 10.003819 5.220000 12.171362 2.803584 9.704613 31 C 11.227759 6.625273 13.442016 4.232498 10.778111 32 H 4.949313 4.213001 4.839766 5.688343 6.038048 33 H 3.201253 3.825258 6.132857 4.645083 3.870571 34 H 2.647803 4.607901 5.110941 6.047258 4.137260 35 H 6.405300 4.866568 5.734287 4.896548 6.523021 36 H 6.152428 5.780691 4.321927 6.396354 6.579974 37 H 7.008538 4.632718 5.936060 5.357760 7.591879 38 H 3.678725 5.670381 5.129835 5.621479 3.142205 39 H 4.691786 7.284379 3.373665 7.428693 4.286326 40 H 5.045799 8.512335 2.162480 9.984717 6.327337 41 H 5.781835 9.438570 2.145062 9.846777 5.547282 42 H 1.081159 6.943688 5.168450 8.197987 3.149533 43 H 7.613166 1.080622 9.823964 2.948923 8.471202 44 H 3.135537 8.483199 6.223104 8.494859 1.081424 45 H 9.016605 2.732668 11.352775 2.165018 9.442216 46 H 7.353408 4.039892 8.862691 2.146716 7.014202 47 H 10.746645 5.072574 13.204201 3.408813 10.791523 48 H 9.416385 5.900279 11.155548 3.409577 8.764173 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809075 6.140959 8.076901 7.520168 8.393511 33 H 5.727333 4.951842 6.827983 6.189687 7.032490 34 H 7.076080 6.504564 8.294682 7.811425 8.625161 35 H 6.233221 4.686391 7.173815 5.873071 7.024585 36 H 7.689890 6.364671 8.749181 7.605053 8.717501 37 H 6.515955 5.551553 7.614022 6.803135 7.744524 38 H 6.946674 5.273953 7.800534 6.349408 7.545237 39 H 8.816275 7.031317 9.703129 8.107512 9.392814 40 H 11.152208 10.244775 12.389585 11.576181 12.589731 41 H 11.226818 9.501263 12.161815 10.581847 11.873466 42 H 9.178236 8.513937 10.292435 9.702837 10.536582 43 H 2.922018 4.322266 4.257989 5.323014 5.301396 44 H 9.616588 8.142413 10.324010 8.960563 10.027202 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349590 3.256749 0.000000 34 H 9.986070 2.608691 1.779508 0.000000 35 H 8.266569 3.059483 4.256109 4.744458 0.000000 36 H 9.996901 2.498633 4.714387 4.530194 1.776284 37 H 9.054026 2.475975 4.852747 4.878191 1.774341 38 H 8.712062 4.034418 2.594931 3.459953 3.484901 39 H 10.541867 4.311113 4.529480 4.582907 3.539236 40 H 13.947539 4.494092 6.149522 4.651342 6.448826 41 H 13.018726 5.798441 6.603172 6.119729 5.557029 42 H 11.806772 4.913056 3.585202 2.548466 6.840994 43 H 6.636066 5.145942 4.666817 5.390121 5.922857 44 H 11.003159 6.969286 4.764967 5.189420 7.118214 45 H 4.581693 6.841638 5.921446 7.089525 6.700875 46 H 4.598290 5.573126 4.474444 6.004494 3.824868 47 H 2.675035 8.954897 7.711468 9.130712 8.194665 48 H 2.675932 8.049125 6.686641 8.339498 6.087576 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156937 4.701302 2.419881 0.000000 40 H 4.946940 6.144633 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500049 4.299845 42 H 6.419362 7.185841 4.509530 5.359256 4.685699 43 H 6.815911 5.592995 6.665678 8.345511 9.351622 44 H 7.263746 8.337788 3.666705 4.672406 7.145966 45 H 8.002560 6.731918 7.467758 9.319649 11.188630 46 H 5.531291 4.935254 4.372129 6.015918 9.490387 47 H 9.736096 8.529800 8.827670 10.759594 13.291321 48 H 7.849246 7.213553 6.441382 8.084068 11.919411 41 42 43 44 45 41 H 0.000000 42 H 6.242409 0.000000 43 H 10.483948 7.607975 0.000000 44 H 5.816714 4.166478 9.292083 0.000000 45 H 11.664030 9.214887 2.259806 10.086263 0.000000 46 H 8.483760 7.969305 4.792894 7.401330 4.297257 47 H 13.212222 11.100679 4.707227 11.247427 2.453506 48 H 10.526904 10.113462 6.344824 8.934634 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740153 0.0625196 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881694397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000003 -0.000002 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3496. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1640 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3496. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000002123 -0.000001524 2 9 0.000000312 -0.000001939 -0.000000370 3 9 -0.000000059 0.000001224 0.000000316 4 8 -0.000000492 0.000001154 0.000000709 5 7 0.000000584 -0.000001467 0.000002669 6 7 0.000000135 0.000000446 -0.000001386 7 7 -0.000000824 0.000000237 0.000003454 8 7 -0.000000171 -0.000000681 0.000004099 9 7 -0.000000124 0.000001980 -0.000000597 10 6 0.000000060 0.000000197 -0.000000116 11 6 0.000000067 -0.000000344 -0.000001264 12 6 0.000000090 -0.000001011 0.000001376 13 6 0.000000088 0.000000341 0.000000361 14 6 -0.000000031 0.000000929 -0.000002220 15 6 0.000000200 -0.000001647 -0.000001495 16 6 -0.000000063 -0.000000528 -0.000000204 17 6 -0.000000335 0.000001601 0.000000436 18 6 0.000000213 -0.000001116 -0.000001379 19 6 0.000000351 -0.000000378 0.000000167 20 6 -0.000000222 0.000002048 0.000000478 21 6 0.000000395 -0.000001386 0.000003330 22 6 0.000000421 -0.000002674 -0.000001882 23 6 -0.000000536 0.000000927 0.000000109 24 6 0.000000076 -0.000000366 -0.000001204 25 6 -0.000000072 0.000000989 0.000004303 26 6 0.000000154 -0.000001239 -0.000001363 27 6 -0.000000057 0.000000967 -0.000000733 28 6 0.000000392 -0.000000521 -0.000001334 29 6 -0.000000302 0.000001582 -0.000000800 30 6 -0.000000168 0.000000757 -0.000000786 31 6 -0.000000535 0.000001323 -0.000000577 32 1 0.000000209 -0.000000960 -0.000001724 33 1 0.000000230 -0.000001230 0.000001195 34 1 0.000000453 -0.000002107 0.000000843 35 1 -0.000000218 0.000001686 -0.000002105 36 1 -0.000000174 0.000001298 -0.000002309 37 1 -0.000000002 0.000000605 -0.000003338 38 1 -0.000000291 0.000001079 0.000001666 39 1 -0.000000488 0.000002452 0.000000630 40 1 0.000000131 -0.000001138 -0.000000329 41 1 -0.000000557 0.000002979 0.000000731 42 1 0.000000454 -0.000002570 0.000003025 43 1 0.000000577 -0.000003204 -0.000001829 44 1 -0.000000324 0.000001046 0.000005133 45 1 0.000000448 -0.000002180 -0.000001842 46 1 -0.000000274 0.000001518 -0.000000581 47 1 0.000000200 -0.000001139 -0.000001512 48 1 -0.000000446 0.000002585 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005133 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000118 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= 2.05D-11 DEPred=-2.85D-11 R=-7.18D-01 Trust test=-7.18D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.87118861D-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: 0.37671 0.62329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 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0.00000 0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 -0.00000 -0.00000 3.13800 D101 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01133 0.00000 0.00001 -0.00000 0.00001 0.01134 D103 0.00402 0.00000 0.00000 -0.00000 0.00000 0.00402 D104 -3.13083 -0.00000 0.00000 -0.00000 0.00000 -3.13083 D105 3.13781 -0.00000 -0.00000 -0.00000 -0.00000 3.13781 D106 -0.00182 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 -0.00000 0.00000 -0.00000 -0.00209 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 0.00000 -0.00000 3.13288 D112 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.899617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571737 2 9 0 -3.568842 -1.114871 1.743981 3 9 0 -7.012118 -1.112371 -1.424077 4 8 0 -0.871095 0.270612 -1.266943 5 7 0 -2.118244 2.042416 0.710882 6 7 0 1.546817 -1.022799 0.238437 7 7 0 -1.809858 2.736459 -0.406737 8 7 0 -3.471556 3.764276 0.718455 9 7 0 8.643704 0.965870 -1.664660 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262966 12 6 0 -1.428081 0.804228 1.013341 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805901 -2.525825 -0.929197 15 6 0 0.475537 -1.388872 0.874220 16 6 0 -3.968699 -0.894939 0.470488 17 6 0 -3.518008 -0.261955 -1.770235 18 6 0 2.648906 -0.973436 1.062964 19 6 0 -5.305006 -1.120569 0.183588 20 6 0 -4.850697 -0.475121 -2.109715 21 6 0 -3.110342 2.667028 1.364993 22 6 0 2.401548 -1.319451 2.369134 23 6 0 -5.723649 -0.901296 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651654 3.756997 -0.358230 26 6 0 5.123767 -0.594157 1.256828 27 6 0 4.009817 -0.135941 -0.835960 28 6 0 6.332510 -0.201103 0.706610 29 6 0 5.213782 0.258826 -1.397577 30 6 0 6.385037 0.229463 -0.627710 31 6 0 7.630009 0.635302 -1.199669 32 1 0 -1.532180 -2.011898 1.029107 33 1 0 -0.368555 1.026911 1.163419 34 1 0 -1.846967 0.412235 1.940027 35 1 0 -0.149325 -2.116085 -1.698033 36 1 0 -1.796410 -2.689594 -1.361307 37 1 0 -0.407166 -3.491254 -0.606833 38 1 0 -1.060916 1.227212 -1.329407 39 1 0 -2.812356 0.062968 -2.526413 40 1 0 -5.990989 -1.455110 0.952549 41 1 0 -5.211083 -0.316730 -3.119858 42 1 0 -3.525293 2.297372 2.292395 43 1 0 3.084628 -1.357245 3.205624 44 1 0 -2.664885 4.518219 -1.126243 45 1 0 5.105338 -0.931647 2.287825 46 1 0 3.098894 -0.115140 -1.423497 47 1 0 7.238910 -0.227610 1.301977 48 1 0 5.253823 0.591348 -2.429474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082216 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128160 4.801191 7 N 5.938623 4.748932 6.550724 2.775182 1.351247 8 N 7.163054 4.986707 6.395914 4.786428 2.190048 9 N 9.353604 12.848915 15.794991 9.548454 11.073468 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828396 6.106278 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602815 25 C 7.080383 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561678 7.726339 27 C 4.975406 8.065388 11.080720 4.916741 6.685141 28 C 6.079799 9.997394 13.544347 7.483940 8.743492 29 C 6.293331 9.428199 12.302582 6.086291 7.834885 30 C 6.767833 10.320458 13.487716 7.284350 8.796841 31 C 8.192770 11.710784 14.747766 8.509189 10.032877 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594454 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906927 5.449329 3.102891 5.175855 37 H 3.818354 4.601056 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456307 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697113 44 H 8.014277 6.386472 7.119739 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056880 7.969438 46 H 4.904955 7.449234 10.160071 3.991757 6.035657 47 H 6.779534 10.853116 14.536368 8.521723 9.646697 48 H 7.116723 9.907994 12.424444 6.242514 8.143391 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676812 12.660562 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422988 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578010 17 C 5.501464 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441288 19 C 6.852741 5.238436 5.244934 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047569 2.198887 1.323798 12.256848 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397401 5.390797 5.497434 14.498382 4.333290 24 C 2.453698 6.695435 8.589959 5.395712 5.549992 25 C 6.389806 1.323809 1.353345 11.708214 4.126834 26 C 3.743718 7.869918 9.652221 4.833087 6.837286 27 C 2.829702 6.504117 8.578977 4.834629 5.611658 28 C 4.878240 8.727369 10.575636 3.510892 7.936243 29 C 4.214942 7.513452 9.602129 3.512208 6.903752 30 C 5.072153 8.572640 10.557437 2.592130 7.970550 31 C 6.467045 9.703334 11.692494 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732269 4.161703 9.445770 2.160033 34 H 4.058633 3.303134 3.920167 11.106505 2.194103 35 H 2.796799 5.288856 7.173233 9.317560 2.830948 36 H 4.063810 5.509395 6.984552 11.065732 2.767571 37 H 3.259723 6.386860 7.986839 10.144121 3.502147 38 H 3.784304 1.920953 4.054827 9.713925 1.934193 39 H 5.275005 3.556063 4.966226 11.523852 2.708455 40 H 7.583889 6.074435 5.800374 15.062708 4.730981 41 H 7.579307 5.315198 5.866279 13.989918 4.713850 42 H 6.400670 3.228130 2.152204 12.865289 4.014451 43 H 3.358708 7.332364 8.683291 7.747248 5.836505 44 H 7.092508 2.103195 2.149898 11.865633 4.960894 45 H 4.107477 8.278623 9.903420 5.634070 7.128744 46 H 2.448430 5.767258 7.925190 5.654349 4.831219 47 H 5.844944 9.673966 11.445075 3.492674 8.914864 48 H 4.844080 7.654317 9.803529 3.495211 7.231054 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173134 21 C 4.908206 2.534499 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567731 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703841 8.343152 6.608404 4.731174 27 C 5.220689 5.820187 7.063429 5.376930 4.121370 28 C 7.362930 7.831447 9.446998 7.683560 5.978547 29 C 6.583095 7.086914 8.333329 6.649078 5.506990 30 C 7.545432 8.004262 9.448408 7.706626 6.308485 31 C 8.919913 9.326036 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982681 45 H 6.358794 6.879182 8.610628 6.916167 4.862344 46 H 4.567009 5.222731 6.218399 4.615534 3.712667 47 H 8.302761 8.732969 10.430683 8.659036 6.875662 48 H 7.045931 7.519717 8.582969 6.977668 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820054 4.534110 4.997552 22 C 6.660713 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578932 5.080778 26 C 9.131360 9.162628 2.511249 10.497060 10.527949 27 C 8.120320 7.586627 2.481812 9.422044 8.958025 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441335 8.755241 3.761825 10.726031 10.116302 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126733 12.563011 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094393 4.392808 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362533 5.538811 45 H 9.254307 9.553975 2.745193 10.622559 10.893549 46 H 7.358405 6.627607 2.668642 8.615054 7.987270 47 H 11.258206 11.187089 4.656342 12.625293 12.564216 48 H 9.781296 8.837859 4.629392 11.011251 10.165674 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808008 2.539194 9.807580 0.000000 25 C 2.089958 7.664443 5.631884 7.932286 0.000000 26 C 8.857064 3.028821 11.109147 1.403415 9.055282 27 C 7.962255 3.776222 9.767660 1.402980 7.730356 28 C 9.890758 4.412160 12.213931 2.425587 9.875001 29 C 9.095179 4.958602 11.002272 2.426154 8.670786 30 C 10.003739 5.219999 12.171354 2.803583 9.704530 31 C 11.227668 6.625271 13.442007 4.232498 10.778014 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645041 3.870572 34 H 2.647805 4.607901 5.110943 6.047225 4.137262 35 H 6.405303 4.866562 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286338 40 H 5.045816 8.512332 2.162479 9.984709 6.327350 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197937 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483206 6.223119 8.494813 1.081424 45 H 9.016622 2.732669 11.352777 2.165018 9.442241 46 H 7.353281 4.039889 8.862676 2.146716 7.014060 47 H 10.746624 5.072575 13.204200 3.408813 10.791508 48 H 9.416246 5.900277 11.155533 3.409577 8.764015 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140963 8.076902 7.520173 8.393513 33 H 5.727320 4.951756 6.827955 6.189600 7.032430 34 H 7.076067 6.504500 8.294658 7.811358 8.625112 35 H 6.233215 4.686427 7.173817 5.873108 7.024604 36 H 7.689886 6.364700 8.749184 7.605084 8.717519 37 H 6.515951 5.551608 7.614030 6.803193 7.744558 38 H 6.946676 5.273899 7.800526 6.349351 7.545203 39 H 8.816279 7.031304 9.703131 8.107498 9.392807 40 H 11.152203 10.244760 12.389578 11.576164 12.589719 41 H 11.226820 9.501257 12.161816 10.581840 11.873463 42 H 9.178212 8.513842 10.292394 9.702731 10.536502 43 H 2.922019 4.322263 4.257989 5.323011 5.301394 44 H 9.616575 8.142304 10.323975 8.960438 10.027115 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349525 3.256750 0.000000 34 H 9.986016 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054065 2.475975 4.852740 4.878191 1.774342 38 H 8.712024 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448838 41 H 13.018723 5.798434 6.603174 6.119731 5.557037 42 H 11.806682 4.913064 3.585198 2.548467 6.840999 43 H 6.636063 5.145942 4.666828 5.390123 5.922849 44 H 11.003057 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841634 5.921465 7.089536 6.700853 46 H 4.598290 5.573133 4.474329 6.004411 3.824928 47 H 2.675034 8.954897 7.711456 9.130700 8.194658 48 H 2.675932 8.049132 6.686534 8.339415 6.087628 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665693 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002541 6.731888 7.467779 9.319657 11.188630 46 H 5.531336 4.935335 4.372045 6.015897 9.490368 47 H 9.736091 8.529795 8.827673 10.759598 13.291317 48 H 7.849290 7.213629 6.441304 8.084048 11.919391 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214899 2.259813 10.086291 0.000000 46 H 8.483749 7.969185 4.792889 7.401183 4.297256 47 H 13.212226 11.100654 4.707229 11.247413 2.453507 48 H 10.526894 10.113330 6.344820 8.934465 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889155732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2405 714. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000526 -0.000002593 -0.000001773 2 9 0.000000359 -0.000001888 -0.000000350 3 9 -0.000000232 0.000001220 0.000000262 4 8 -0.000000235 0.000001220 0.000000513 5 7 0.000000015 -0.000000702 0.000002522 6 7 0.000000079 -0.000000234 -0.000001250 7 7 -0.000000127 0.000000340 0.000003192 8 7 -0.000000037 -0.000000881 0.000004636 9 7 -0.000000347 0.000001883 -0.000000532 10 6 -0.000000040 0.000000082 0.000000189 11 6 0.000000091 -0.000000328 -0.000001358 12 6 0.000000172 -0.000001081 0.000001185 13 6 -0.000000076 0.000000377 0.000000149 14 6 -0.000000098 0.000000897 -0.000002322 15 6 0.000000211 -0.000000881 -0.000001390 16 6 0.000000122 -0.000000597 -0.000000103 17 6 -0.000000310 0.000001669 0.000000492 18 6 0.000000228 -0.000001016 -0.000001387 19 6 0.000000041 -0.000000362 -0.000000074 20 6 -0.000000364 0.000001976 0.000000515 21 6 0.000000186 -0.000001533 0.000003384 22 6 0.000000461 -0.000002348 -0.000001669 23 6 -0.000000173 0.000000948 0.000000253 24 6 0.000000122 -0.000000409 -0.000001203 25 6 -0.000000069 0.000000202 0.000004301 26 6 0.000000245 -0.000001139 -0.000001452 27 6 -0.000000152 0.000000927 -0.000000797 28 6 0.000000127 -0.000000549 -0.000001287 29 6 -0.000000244 0.000001526 -0.000000613 30 6 -0.000000105 0.000000797 -0.000000876 31 6 -0.000000246 0.000001408 -0.000000673 32 1 0.000000248 -0.000001104 -0.000001651 33 1 0.000000184 -0.000001211 0.000001194 34 1 0.000000354 -0.000002028 0.000000835 35 1 -0.000000259 0.000001686 -0.000002011 36 1 -0.000000170 0.000001305 -0.000002288 37 1 -0.000000015 0.000000584 -0.000003358 38 1 -0.000000280 0.000001311 0.000001523 39 1 -0.000000474 0.000002452 0.000000677 40 1 0.000000223 -0.000001153 -0.000000270 41 1 -0.000000570 0.000002986 0.000000729 42 1 0.000000366 -0.000002417 0.000003033 43 1 0.000000632 -0.000003170 -0.000001854 44 1 -0.000000341 0.000001073 0.000005122 45 1 0.000000450 -0.000002178 -0.000001797 46 1 -0.000000260 0.000001495 -0.000000605 47 1 0.000000250 -0.000001128 -0.000001474 48 1 -0.000000466 0.000002566 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005122 RMS 0.000001398 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 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= -1.09D-11 DEPred=-4.90D-11 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-9.06997580D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72996 0.27004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 0.00000 -0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 -0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 0.00000 -0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 -0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 -0.00000 0.00000 1.90772 A14 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A15 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 -0.00000 0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 -0.00000 0.00000 0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 0.00000 0.00000 1.87723 A24 1.89490 0.00000 0.00000 -0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 -0.00000 0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 0.00000 -0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89654 0.00000 -0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 0.00000 0.00000 -0.00000 0.00000 1.89106 A36 1.98156 0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10876 0.00000 0.00000 -0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 0.00000 -0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 -0.00000 0.00000 -0.00000 2.13446 A43 2.05537 0.00000 -0.00000 0.00000 0.00000 2.05537 A44 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06695 0.00000 -0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 -0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 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0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 0.00000 2.09158 A76 2.09931 -0.00000 -0.00000 0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 -0.00000 0.00000 0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 0.00000 2.09125 A79 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 -0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 -0.00000 0.00000 3.12084 D3 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D4 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 0.00000 -0.00000 0.00000 -0.00000 -2.79910 D6 -0.71982 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.099262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718959 2.571737 2 9 0 -3.568844 -1.114877 1.743978 3 9 0 -7.012116 -1.112373 -1.424085 4 8 0 -0.871095 0.270619 -1.266939 5 7 0 -2.118250 2.042416 0.710890 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809863 2.736463 -0.406727 8 7 0 -3.471567 3.764272 0.718465 9 7 0 8.643710 0.965852 -1.664666 10 6 0 -1.558202 -0.216466 -0.142141 11 6 0 -0.888702 -1.568573 0.262965 12 6 0 -1.428085 0.804229 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525818 -0.929200 15 6 0 0.475538 -1.388868 0.874219 16 6 0 -3.968698 -0.894942 0.470485 17 6 0 -3.518007 -0.261950 -1.770236 18 6 0 2.648908 -0.973433 1.062964 19 6 0 -5.305006 -1.120573 0.183583 20 6 0 -4.850695 -0.475117 -2.109717 21 6 0 -3.110351 2.667023 1.365000 22 6 0 2.401548 -1.319444 2.369134 23 6 0 -5.723647 -0.901297 -1.120651 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651663 3.756998 -0.358219 26 6 0 5.123767 -0.594141 1.256832 27 6 0 4.009823 -0.135961 -0.835968 28 6 0 6.332510 -0.201092 0.706612 29 6 0 5.213789 0.258802 -1.397586 30 6 0 6.385040 0.229454 -0.627713 31 6 0 7.630014 0.635288 -1.199674 32 1 0 -1.532178 -2.011898 1.029105 33 1 0 -0.368560 1.026913 1.163425 34 1 0 -1.846971 0.412232 1.940030 35 1 0 -0.149323 -2.116076 -1.698035 36 1 0 -1.796407 -2.689589 -1.361310 37 1 0 -0.407161 -3.491247 -0.606838 38 1 0 -1.060917 1.227219 -1.329401 39 1 0 -2.812354 0.062976 -2.526411 40 1 0 -5.990988 -1.455118 0.952542 41 1 0 -5.211080 -0.316724 -3.119861 42 1 0 -3.525303 2.297363 2.292400 43 1 0 3.084628 -1.357237 3.205624 44 1 0 -2.664894 4.518222 -1.126230 45 1 0 5.105334 -0.931615 2.287835 46 1 0 3.098902 -0.115171 -1.423508 47 1 0 7.238908 -0.227587 1.301984 48 1 0 5.253833 0.591308 -2.429487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082210 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333399 8.719367 3.128161 4.801196 7 N 5.938617 4.748933 6.550724 2.775182 1.351247 8 N 7.163049 4.986706 6.395911 4.786428 2.190048 9 N 9.353604 12.848920 15.794992 9.548458 11.073484 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678656 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965204 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143882 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602822 25 C 7.080377 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561676 7.726338 27 C 4.975407 8.065394 11.080722 4.916748 6.685161 28 C 6.079800 9.997397 13.544347 7.483939 8.743495 29 C 6.293331 9.428205 12.302584 6.086298 7.834906 30 C 6.767833 10.320463 13.487717 7.284354 8.796854 31 C 8.192770 11.710789 14.747767 8.509193 10.032892 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281911 3.894371 7.443695 2.594454 2.073030 34 H 3.417223 2.309837 6.349835 3.355151 2.059583 35 H 4.381178 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102893 5.175854 37 H 3.818359 4.601055 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456305 6.131592 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188820 6.697111 44 H 8.014271 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056875 7.969428 46 H 4.904955 7.449242 10.160073 3.991769 6.035686 47 H 6.779534 10.853117 14.536367 8.521721 9.646695 48 H 7.116724 9.908002 12.424446 6.242524 8.143421 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952026 2.254707 0.000000 9 N 7.611989 10.676828 12.660584 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.423000 1.547222 13 C 4.672473 3.426077 4.412435 11.827511 1.535093 14 C 3.026173 5.382613 7.027505 10.100879 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926495 2.578010 17 C 5.501464 3.710443 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224481 3.868080 20 C 6.836809 4.739312 5.279491 13.578417 3.844316 21 C 6.047574 2.198887 1.323798 12.256868 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497431 14.498384 4.333290 24 C 2.453698 6.695442 8.589968 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708234 4.126834 26 C 3.743719 7.869916 9.652220 4.833087 6.837285 27 C 2.829702 6.504138 8.579002 4.834629 5.611665 28 C 4.878240 8.727371 10.575641 3.510892 7.936244 29 C 4.214942 7.513475 9.602156 3.512208 6.903759 30 C 5.072153 8.572653 10.557454 2.592130 7.970554 31 C 6.467045 9.703349 11.692514 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953912 2.732269 4.161704 9.445784 2.160033 34 H 4.058638 3.303134 3.920167 11.106517 2.194103 35 H 2.796797 5.288856 7.173232 9.317555 2.830947 36 H 4.063809 5.509396 6.984551 11.065727 2.767572 37 H 3.259719 6.386861 7.986838 10.144111 3.502147 38 H 3.784307 1.920954 4.054827 9.713933 1.934193 39 H 5.275005 3.556062 4.966223 11.523853 2.708455 40 H 7.583890 6.074436 5.800372 15.062711 4.730981 41 H 7.579307 5.315197 5.866275 13.989917 4.713850 42 H 6.400676 3.228130 2.152204 12.865308 4.014450 43 H 3.358708 7.332360 8.683289 7.747249 5.836503 44 H 7.092513 2.103195 2.149898 11.865655 4.960894 45 H 4.107478 8.278611 9.903408 5.634070 7.128740 46 H 2.448429 5.767290 7.925224 5.654349 4.831230 47 H 5.844944 9.673962 11.445073 3.492674 8.914863 48 H 4.844079 7.654349 9.803566 3.495211 7.231063 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843033 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182661 6.530477 24 C 4.940821 5.567737 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171472 6.703841 8.343152 6.608406 4.731174 27 C 5.220688 5.820203 7.063434 5.376921 4.121369 28 C 7.362930 7.831449 9.446998 7.683561 5.978547 29 C 6.583094 7.086930 8.333334 6.649070 5.506990 30 C 7.545432 8.004272 9.448411 7.706621 6.308485 31 C 8.919913 9.326047 10.747604 9.012788 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240449 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462838 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879174 8.610626 6.916174 4.862345 46 H 4.567007 5.222754 6.218406 4.615520 3.712666 47 H 8.302762 8.732968 10.430682 8.659039 6.875662 48 H 7.045930 7.519738 8.582976 6.977656 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309845 6.820059 4.534108 4.997549 22 C 6.660714 7.300260 1.373678 8.012937 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270603 9.173232 25 C 4.905291 4.346986 7.245190 5.578931 5.080776 26 C 9.131360 9.162627 2.511249 10.497061 10.527948 27 C 8.120325 7.586630 2.481812 9.422048 8.958027 28 C 10.327250 10.157321 3.780532 11.685495 11.535635 29 C 9.441340 8.755245 3.761825 10.726035 10.116304 30 C 10.472355 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702537 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621683 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558648 3.845909 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346319 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094398 4.392805 5.368607 43 H 7.579190 8.339881 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949046 6.362532 5.538809 45 H 9.254305 9.553972 2.745193 10.622559 10.893547 46 H 7.358412 6.627612 2.668642 8.615059 7.987273 47 H 11.258206 11.187088 4.656342 12.625293 12.564214 48 H 9.781302 8.837864 4.629392 11.011256 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808017 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631883 7.932294 0.000000 26 C 8.857064 3.028821 11.109147 1.403415 9.055280 27 C 7.962277 3.776223 9.767662 1.402980 7.730379 28 C 9.890763 4.412160 12.213931 2.425587 9.875004 29 C 9.095203 4.958603 11.002274 2.426154 8.670813 30 C 10.003755 5.219999 12.171356 2.803583 9.704545 31 C 11.227686 6.625272 13.442009 4.232498 10.778033 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645049 3.870572 34 H 2.647805 4.607900 5.110944 6.047231 4.137262 35 H 6.405303 4.866563 5.734295 4.896556 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357775 7.591881 38 H 3.678723 5.670390 5.129835 5.621465 3.142204 39 H 4.691795 7.284382 3.373665 7.428691 4.286336 40 H 5.045815 8.512333 2.162479 9.984711 6.327349 41 H 5.781849 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943683 5.168468 8.197946 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494821 1.081424 45 H 9.016612 2.732669 11.352776 2.165018 9.442229 46 H 7.353312 4.039890 8.862679 2.146716 7.014095 47 H 10.746623 5.072575 13.204199 3.408813 10.791505 48 H 9.416278 5.900277 11.155536 3.409577 8.764052 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727319 4.951776 6.827958 6.189620 7.032442 34 H 7.076067 6.504515 8.294661 7.811373 8.625122 35 H 6.233218 4.686418 7.173818 5.873099 7.024600 36 H 7.689888 6.364693 8.749184 7.605076 8.717515 37 H 6.515954 5.551594 7.614029 6.803178 7.744550 38 H 6.946673 5.273912 7.800525 6.349364 7.545210 39 H 8.816277 7.031307 9.703129 8.107501 9.392808 40 H 11.152204 10.244763 12.389580 11.576168 12.589721 41 H 11.226818 9.501258 12.161815 10.581841 11.873463 42 H 9.178213 8.513863 10.292399 9.702755 10.536518 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616573 8.142329 10.323978 8.960465 10.027131 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349538 3.256750 0.000000 34 H 9.986027 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996917 2.498634 4.714385 4.530199 1.776284 37 H 9.054056 2.475975 4.852741 4.878191 1.774342 38 H 8.712032 4.034416 2.594930 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539238 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018722 5.798435 6.603174 6.119731 5.557035 42 H 11.806700 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922850 44 H 11.003077 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921456 7.089530 6.700860 46 H 4.598290 5.573131 4.474357 6.004432 3.824912 47 H 2.675034 8.954897 7.711455 9.130699 8.194661 48 H 2.675932 8.049130 6.686559 8.339435 6.087614 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145977 45 H 8.002547 6.731898 7.467771 9.319654 11.188630 46 H 5.531324 4.935313 4.372066 6.015902 9.490373 47 H 9.736093 8.529798 8.827669 10.759596 13.291317 48 H 7.849279 7.213610 6.441323 8.084052 11.919396 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664033 9.214890 2.259811 10.086278 0.000000 46 H 8.483751 7.969214 4.792891 7.401219 4.297257 47 H 13.212224 11.100654 4.707229 11.247409 2.453507 48 H 10.526896 10.113361 6.344822 8.934504 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887643208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000518 -0.000002608 -0.000001804 2 9 0.000000356 -0.000001877 -0.000000377 3 9 -0.000000225 0.000001223 0.000000269 4 8 -0.000000238 0.000001236 0.000000514 5 7 0.000000076 -0.000000803 0.000002534 6 7 0.000000109 -0.000000218 -0.000001228 7 7 -0.000000143 0.000000340 0.000003152 8 7 0.000000043 -0.000000834 0.000004535 9 7 -0.000000365 0.000001896 -0.000000521 10 6 -0.000000002 0.000000077 0.000000157 11 6 0.000000086 -0.000000303 -0.000001329 12 6 0.000000173 -0.000001084 0.000001160 13 6 -0.000000073 0.000000376 0.000000166 14 6 -0.000000098 0.000000890 -0.000002322 15 6 0.000000196 -0.000000888 -0.000001367 16 6 0.000000095 -0.000000616 -0.000000058 17 6 -0.000000316 0.000001668 0.000000475 18 6 0.000000201 -0.000001018 -0.000001396 19 6 0.000000081 -0.000000351 -0.000000045 20 6 -0.000000388 0.000001967 0.000000510 21 6 0.000000161 -0.000001465 0.000003359 22 6 0.000000500 -0.000002339 -0.000001689 23 6 -0.000000189 0.000000956 0.000000212 24 6 0.000000118 -0.000000415 -0.000001206 25 6 -0.000000176 0.000000243 0.000004403 26 6 0.000000213 -0.000001161 -0.000001465 27 6 -0.000000173 0.000000927 -0.000000765 28 6 0.000000122 -0.000000599 -0.000001182 29 6 -0.000000357 0.000001540 -0.000000654 30 6 -0.000000176 0.000000780 -0.000000844 31 6 -0.000000057 0.000001455 -0.000000759 32 1 0.000000250 -0.000001108 -0.000001652 33 1 0.000000190 -0.000001205 0.000001196 34 1 0.000000342 -0.000002031 0.000000847 35 1 -0.000000256 0.000001690 -0.000002013 36 1 -0.000000176 0.000001304 -0.000002294 37 1 -0.000000016 0.000000579 -0.000003356 38 1 -0.000000277 0.000001295 0.000001523 39 1 -0.000000462 0.000002448 0.000000674 40 1 0.000000213 -0.000001148 -0.000000272 41 1 -0.000000567 0.000002981 0.000000733 42 1 0.000000358 -0.000002432 0.000003068 43 1 0.000000630 -0.000003173 -0.000001856 44 1 -0.000000331 0.000001032 0.000005149 45 1 0.000000458 -0.000002199 -0.000001806 46 1 -0.000000250 0.000001514 -0.000000596 47 1 0.000000276 -0.000001140 -0.000001481 48 1 -0.000000454 0.000002599 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001399 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 0.000000021 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= 4.68D-11 DEPred=-4.10D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-8.93417610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.118031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718991 2.571736 2 9 0 -3.568842 -1.114855 1.743990 3 9 0 -7.012125 -1.112363 -1.424060 4 8 0 -0.871096 0.270590 -1.266954 5 7 0 -2.118226 2.042417 0.710863 6 7 0 1.546811 -1.022803 0.238439 7 7 0 -1.809841 2.736448 -0.406763 8 7 0 -3.471522 3.764290 0.718431 9 7 0 8.643687 0.965921 -1.664643 10 6 0 -1.558201 -0.216479 -0.142148 11 6 0 -0.888708 -1.568586 0.262969 12 6 0 -1.428070 0.804226 1.013328 13 6 0 -3.036807 -0.461684 -0.473975 14 6 0 -0.805908 -2.525842 -0.929188 15 6 0 0.475533 -1.388885 0.874222 16 6 0 -3.968700 -0.894931 0.470496 17 6 0 -3.518012 -0.261969 -1.770234 18 6 0 2.648902 -0.973447 1.062965 19 6 0 -5.305010 -1.120556 0.183602 20 6 0 -4.850702 -0.475131 -2.109708 21 6 0 -3.110313 2.667043 1.364975 22 6 0 2.401547 -1.319474 2.369132 23 6 0 -5.723654 -0.901293 -1.120634 24 6 0 3.943663 -0.566211 0.497776 25 6 0 -2.651626 3.756995 -0.358259 26 6 0 5.123768 -0.594196 1.256818 27 6 0 4.009800 -0.135891 -0.835942 28 6 0 6.332508 -0.201129 0.706604 29 6 0 5.213763 0.258890 -1.397555 30 6 0 6.385024 0.229489 -0.627700 31 6 0 7.629994 0.635342 -1.199655 32 1 0 -1.532187 -2.011901 1.029113 33 1 0 -0.368542 1.026902 1.163401 34 1 0 -1.846955 0.412241 1.940018 35 1 0 -0.149331 -2.116110 -1.698026 36 1 0 -1.796418 -2.689610 -1.361298 37 1 0 -0.407178 -3.491271 -0.606818 38 1 0 -1.060912 1.227191 -1.329424 39 1 0 -2.812360 0.062944 -2.526416 40 1 0 -5.990992 -1.455088 0.952566 41 1 0 -5.211090 -0.316747 -3.119852 42 1 0 -3.525262 2.297397 2.292382 43 1 0 3.084629 -1.357271 3.205621 44 1 0 -2.664854 4.518211 -1.126278 45 1 0 5.105346 -0.931729 2.287802 46 1 0 3.098871 -0.115060 -1.423468 47 1 0 7.238914 -0.227666 1.301960 48 1 0 5.253796 0.591451 -2.429439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617035 4.273532 6.296783 0.000000 5 N 5.082229 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333391 8.719365 3.128155 4.801172 7 N 5.938637 4.748933 6.550726 2.775180 1.351247 8 N 7.163068 4.986712 6.395927 4.786429 2.190048 9 N 9.353603 12.848901 15.794987 9.548442 11.073421 10 C 3.865682 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678674 2.966419 6.387162 2.407213 1.449454 13 C 5.018525 2.372564 4.138744 2.419782 2.918587 14 C 3.914538 4.095188 6.384352 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025211 4.304428 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664074 18 C 2.538467 6.256527 9.976976 4.400743 5.651983 19 C 6.534989 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664771 21 C 5.965222 3.828401 6.106289 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143892 5.872011 23 C 7.496052 3.590946 1.340439 4.994200 5.001891 24 C 3.979873 7.634906 11.136474 5.195808 6.602791 25 C 7.080398 5.384762 6.622728 4.018835 2.089812 26 C 4.705028 8.721805 12.439273 6.561683 7.726336 27 C 4.975406 8.065373 11.080714 4.916722 6.685083 28 C 6.079799 9.997389 13.544347 7.483941 8.743479 29 C 6.293330 9.428182 12.302576 6.086272 7.834823 30 C 6.767832 10.320447 13.487712 7.284341 8.796802 31 C 8.192769 11.710771 14.747762 8.509178 10.032833 32 H 2.768924 2.337456 6.070993 3.304350 4.108797 33 H 3.281932 3.894371 7.443696 2.594455 2.073030 34 H 3.417238 2.309837 6.349837 3.355151 2.059583 35 H 4.381169 4.954093 6.941218 2.530435 5.193519 36 H 4.784076 3.906936 5.449335 3.102887 5.175857 37 H 3.818342 4.601061 7.067702 3.847414 5.940174 38 H 5.212767 4.606600 6.395265 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323330 3.857475 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459473 42 H 5.871482 3.456313 6.131608 4.880719 2.132127 43 H 2.447494 6.816436 11.110282 6.188830 6.697118 44 H 8.014291 6.386475 7.119748 4.612986 3.131046 45 H 4.436513 8.693146 12.674528 7.056892 7.969458 46 H 4.904954 7.449213 10.160062 3.991724 6.035576 47 H 6.779534 10.853114 14.536369 8.521728 9.646696 48 H 7.116723 9.907973 12.424436 6.242486 8.143311 6 7 8 9 10 6 N 0.000000 7 N 5.080883 0.000000 8 N 6.952001 2.254707 0.000000 9 N 7.611990 10.676763 12.660497 0.000000 10 C 3.230496 2.975420 4.499768 10.382417 0.000000 11 C 2.496044 4.453128 5.942889 10.050173 1.562221 12 C 3.576088 2.428145 3.608966 10.422954 1.547223 13 C 4.672467 3.426078 4.412444 11.827497 1.535093 14 C 3.026181 5.382611 7.027510 10.100899 2.553142 15 C 1.298411 4.886945 6.492975 8.871847 2.558050 16 C 5.521872 4.314762 4.692227 12.926480 2.578010 17 C 5.501460 3.710446 4.733537 12.223984 2.548252 18 C 1.377274 5.983628 7.747544 6.865744 4.441285 19 C 6.852738 5.238437 5.244944 14.224470 3.868080 20 C 6.836807 4.739314 5.279507 13.578412 3.844315 21 C 6.047550 2.198886 1.323798 12.256791 3.604882 22 C 2.314830 6.472394 7.941183 7.775518 4.816921 23 C 7.397399 5.390798 5.497447 14.498377 4.333290 24 C 2.453698 6.695413 8.589929 5.395712 5.549984 25 C 6.389788 1.323809 1.353345 11.708153 4.126836 26 C 3.743717 7.869918 9.652215 4.833087 6.837286 27 C 2.829704 6.504056 8.578908 4.834629 5.611638 28 C 4.878239 8.727358 10.575617 3.510892 7.936240 29 C 4.214943 7.513386 9.602052 3.512209 6.903732 30 C 5.072153 8.572600 10.557385 2.592131 7.970538 31 C 6.467045 9.703288 11.692434 1.163215 9.287995 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953883 2.732271 4.161703 9.445731 2.160033 34 H 4.058618 3.303134 3.920168 11.106472 2.194102 35 H 2.796804 5.288853 7.173236 9.317574 2.830948 36 H 4.063815 5.509394 6.984559 11.065746 2.767572 37 H 3.259734 6.386859 7.986842 10.144147 3.502147 38 H 3.784295 1.920952 4.054827 9.713901 1.934193 39 H 5.275002 3.556065 4.966235 11.523846 2.708454 40 H 7.583887 6.074436 5.800384 15.062699 4.730982 41 H 7.579305 5.315200 5.866292 13.989915 4.713849 42 H 6.400651 3.228129 2.152204 12.865232 4.014453 43 H 3.358708 7.332372 8.683294 7.747246 5.836508 44 H 7.092490 2.103195 2.149898 11.865568 4.960895 45 H 4.107474 8.278647 9.903442 5.634070 7.128751 46 H 2.448433 5.767169 7.925096 5.654350 4.831189 47 H 5.844943 9.673969 11.445071 3.492674 8.914865 48 H 4.844082 7.654227 9.803426 3.495211 7.231027 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907369 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447953 5.911968 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843040 5.827833 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629885 6.126950 5.435962 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182667 6.530476 24 C 4.940821 5.567712 7.048559 5.332430 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171470 6.703839 8.343152 6.608399 4.731173 27 C 5.220691 5.820142 7.063415 5.376952 4.121371 28 C 7.362929 7.831436 9.446995 7.683560 5.978546 29 C 6.583097 7.086868 8.333314 6.649101 5.506991 30 C 7.545432 8.004233 9.448399 7.706637 6.308485 31 C 8.919914 9.326004 10.747591 9.012807 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185089 3.545835 1.090911 2.745136 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091998 3.427693 5.618951 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937492 6.406015 5.621940 43 H 4.948865 5.462844 7.198158 5.796420 3.499114 44 H 6.491056 4.461080 5.036189 7.287881 6.982680 45 H 6.358791 6.879197 8.610633 6.916151 4.862341 46 H 4.567012 5.222668 6.218378 4.615570 3.712669 47 H 8.302760 8.732968 10.430683 8.659031 6.875661 48 H 7.045934 7.519658 8.582950 6.977700 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771549 4.309856 6.820039 4.534119 4.997562 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387216 1.386336 24 C 7.919236 7.804680 1.470268 9.270596 9.173230 25 C 4.905297 4.346995 7.245174 5.578939 5.080787 26 C 9.131359 9.162629 2.511249 10.497059 10.527950 27 C 8.120307 7.586617 2.481812 9.422034 8.958017 28 C 10.327245 10.157321 3.780532 11.685491 11.535636 29 C 9.441321 8.755231 3.761825 10.726020 10.116294 30 C 10.472342 9.980833 4.273641 11.795665 11.354928 31 C 11.817819 11.198605 5.702537 13.126724 12.563006 32 H 2.737931 3.852545 4.308252 3.967818 4.819378 33 H 4.139408 4.492946 3.621664 5.471772 5.749705 34 H 2.893094 4.124677 4.785612 4.170444 5.119591 35 H 4.558656 3.845915 4.093758 5.577873 4.996518 36 H 3.360826 3.004089 5.346321 4.142325 3.846127 37 H 4.537182 4.632409 4.297352 5.498528 5.576800 38 H 4.024717 2.906759 4.932448 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702278 4.801589 7.094376 4.392819 5.368622 43 H 7.579189 8.339885 2.219944 8.920463 9.591683 44 H 5.792392 4.898232 7.949031 6.362539 5.538820 45 H 9.254310 9.553979 2.745192 10.622561 10.893552 46 H 7.358387 6.627591 2.668642 8.615040 7.987258 47 H 11.258206 11.187091 4.656342 12.625292 12.564217 48 H 9.781278 8.837844 4.629392 11.011237 10.165664 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073541 8.852809 0.000000 24 C 7.807980 2.539193 9.807577 0.000000 25 C 2.089958 7.664447 5.631892 7.932260 0.000000 26 C 8.857058 3.028821 11.109147 1.403415 9.055280 27 C 7.962191 3.776221 9.767652 1.402980 7.730288 28 C 9.890740 4.412160 12.213930 2.425587 9.874986 29 C 9.095110 4.958601 11.002263 2.426154 8.670711 30 C 10.003692 5.219998 12.171349 2.803583 9.704481 31 C 11.227615 6.625270 13.442002 4.232498 10.777958 32 H 4.949323 4.213000 4.839758 5.688346 6.038054 33 H 3.201250 3.825266 6.132860 4.645017 3.870572 34 H 2.647806 4.607900 5.110945 6.047206 4.137263 35 H 6.405305 4.866557 5.734304 4.896564 6.523022 36 H 6.152448 5.780683 4.321942 6.396368 6.579984 37 H 7.008547 4.632701 5.936069 5.357791 7.591883 38 H 3.678723 5.670400 5.129834 5.621452 3.142203 39 H 4.691805 7.284387 3.373665 7.428689 4.286345 40 H 5.045825 8.512330 2.162479 9.984704 6.327356 41 H 5.781863 9.438573 2.145062 9.846775 5.547308 42 H 1.081159 6.943681 5.168483 8.197908 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471220 44 H 3.135538 8.483211 6.223127 8.494787 1.081424 45 H 9.016641 2.732671 11.352779 2.165017 9.442266 46 H 7.353195 4.039887 8.862665 2.146716 7.013965 47 H 10.746619 5.072576 13.204201 3.408813 10.791508 48 H 9.416156 5.900275 11.155522 3.409578 8.763912 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809073 6.140966 8.076901 7.520176 8.393515 33 H 5.727317 4.951701 6.827943 6.189545 7.032394 34 H 7.076062 6.504459 8.294646 7.811316 8.625083 35 H 6.233209 4.686452 7.173816 5.873132 7.024616 36 H 7.689881 6.364720 8.749183 7.605104 8.717529 37 H 6.515945 5.551646 7.614032 6.803230 7.744579 38 H 6.946680 5.273864 7.800523 6.349314 7.545183 39 H 8.816281 7.031295 9.703131 8.107488 9.392802 40 H 11.152202 10.244750 12.389575 11.576153 12.589711 41 H 11.226821 9.501251 12.161817 10.581835 11.873461 42 H 9.178203 8.513780 10.292373 9.702664 10.536455 43 H 2.922020 4.322261 4.257989 5.323008 5.301392 44 H 9.616573 8.142234 10.323960 8.960358 10.027064 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793920 0.000000 33 H 8.349487 3.256751 0.000000 34 H 9.985985 2.608696 1.779507 0.000000 35 H 8.266605 3.059483 4.256095 4.744455 0.000000 36 H 9.996934 2.498634 4.714382 4.530202 1.776284 37 H 9.054089 2.475975 4.852737 4.878190 1.774342 38 H 8.712001 4.034416 2.594931 3.459951 3.484897 39 H 10.541854 4.311103 4.529482 4.582908 3.539241 40 H 13.947517 4.494090 6.149526 4.651346 6.448845 41 H 13.018720 5.798430 6.603175 6.119732 5.557041 42 H 11.806629 4.913068 3.585196 2.548467 6.841001 43 H 6.636061 5.145941 4.666833 5.390125 5.922844 44 H 11.002998 6.969290 4.764968 5.189424 7.118214 45 H 4.581693 6.841630 5.921483 7.089549 6.700836 46 H 4.598290 5.573137 4.474252 6.004356 3.824970 47 H 2.675034 8.954896 7.711455 9.130697 8.194651 48 H 2.675932 8.049136 6.686465 8.339361 6.087662 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156927 4.701298 2.419882 0.000000 40 H 4.946965 6.144648 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419386 7.185853 4.509527 5.359274 4.685731 43 H 6.815900 5.592974 6.665701 8.345521 9.351616 44 H 7.263753 8.337790 3.666704 4.672425 7.145984 45 H 8.002526 6.731864 7.467796 9.319663 11.188632 46 H 5.531368 4.935392 4.371988 6.015881 9.490355 47 H 9.736085 8.529788 8.827678 10.759602 13.291316 48 H 7.849320 7.213681 6.441253 8.084033 11.919377 41 42 43 44 45 41 H 0.000000 42 H 6.242439 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816741 4.166479 9.292103 0.000000 45 H 11.664038 9.214915 2.259817 10.086317 0.000000 46 H 8.483740 7.969104 4.792886 7.401085 4.297256 47 H 13.212228 11.100647 4.707230 11.247414 2.453508 48 H 10.526887 10.113244 6.344817 8.934355 4.959282 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3893783963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 327. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2796 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2825 2484. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002882 -0.000001928 2 9 0.000000378 -0.000001845 -0.000000396 3 9 -0.000000343 0.000001218 0.000000226 4 8 -0.000000095 0.000001290 0.000000430 5 7 -0.000000182 -0.000000457 0.000002489 6 7 -0.000000005 -0.000000617 -0.000001113 7 7 0.000000232 0.000000395 0.000003070 8 7 0.000000189 -0.000000915 0.000004710 9 7 -0.000000438 0.000001864 -0.000000501 10 6 -0.000000071 0.000000001 0.000000310 11 6 0.000000116 -0.000000284 -0.000001348 12 6 0.000000197 -0.000001127 0.000001027 13 6 -0.000000171 0.000000384 0.000000126 14 6 -0.000000145 0.000000875 -0.000002346 15 6 0.000000199 -0.000000436 -0.000001399 16 6 0.000000236 -0.000000653 -0.000000015 17 6 -0.000000317 0.000001707 0.000000490 18 6 0.000000259 -0.000000967 -0.000001367 19 6 -0.000000105 -0.000000337 -0.000000207 20 6 -0.000000463 0.000001933 0.000000515 21 6 0.000000072 -0.000001543 0.000003352 22 6 0.000000496 -0.000002153 -0.000001582 23 6 0.000000042 0.000000962 0.000000337 24 6 0.000000111 -0.000000448 -0.000001231 25 6 -0.000000301 -0.000000098 0.000004431 26 6 0.000000343 -0.000001084 -0.000001525 27 6 -0.000000174 0.000000926 -0.000000830 28 6 0.000000007 -0.000000552 -0.000001350 29 6 -0.000000172 0.000001509 -0.000000464 30 6 -0.000000090 0.000000802 -0.000000888 31 6 -0.000000180 0.000001409 -0.000000696 32 1 0.000000269 -0.000001184 -0.000001631 33 1 0.000000162 -0.000001188 0.000001192 34 1 0.000000290 -0.000001989 0.000000861 35 1 -0.000000268 0.000001692 -0.000001981 36 1 -0.000000180 0.000001303 -0.000002288 37 1 -0.000000017 0.000000563 -0.000003378 38 1 -0.000000271 0.000001402 0.000001440 39 1 -0.000000457 0.000002452 0.000000695 40 1 0.000000273 -0.000001156 -0.000000236 41 1 -0.000000570 0.000002986 0.000000739 42 1 0.000000305 -0.000002366 0.000003098 43 1 0.000000668 -0.000003151 -0.000001858 44 1 -0.000000333 0.000001027 0.000005160 45 1 0.000000450 -0.000002194 -0.000001754 46 1 -0.000000255 0.000001490 -0.000000614 47 1 0.000000256 -0.000001130 -0.000001465 48 1 -0.000000479 0.000002565 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005160 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000066 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -2.73D-11 DEPred=-9.12D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.41202156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61731 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 -0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 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-0.98498 D11 1.10104 0.00000 0.00000 -0.00001 -0.00001 1.10104 D12 -3.12288 -0.00000 0.00000 -0.00001 -0.00001 -3.12288 D13 2.12111 -0.00000 0.00000 -0.00002 -0.00002 2.12109 D14 -2.07606 0.00000 0.00000 -0.00001 -0.00001 -2.07608 D15 -0.01679 -0.00000 0.00000 -0.00001 -0.00001 -0.01681 D16 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D17 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D18 -3.11348 0.00000 0.00000 0.00001 0.00001 -3.11348 D19 0.03503 0.00000 0.00000 0.00001 0.00001 0.03504 D20 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00705 D21 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11972 D22 0.00375 0.00000 0.00000 0.00000 0.00000 0.00376 D23 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13434 D24 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D25 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00001 -0.00001 -0.91719 D31 1.25163 -0.00000 0.00000 -0.00001 -0.00001 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00001 -0.00001 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00001 -0.00001 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00001 -0.00001 -0.81860 D35 1.22981 -0.00000 0.00000 -0.00001 -0.00001 1.22979 D36 1.17902 0.00000 0.00000 -0.00001 -0.00001 1.17901 D37 -2.93536 0.00000 0.00000 -0.00001 -0.00001 -2.93537 D38 -0.88696 0.00000 0.00000 -0.00001 -0.00001 -0.88697 D39 1.15990 0.00000 0.00000 0.00001 0.00001 1.15990 D40 -0.92469 0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07258 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96683 0.00000 0.00000 0.00001 0.00001 -0.96682 D46 -3.05141 -0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 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-2.16755 -0.00000 0.00000 -0.00004 -0.00004 -2.16759 D66 0.94316 -0.00000 0.00000 -0.00005 -0.00005 0.94312 D67 -0.10330 -0.00000 0.00000 -0.00004 -0.00004 -0.10334 D68 3.00742 -0.00000 0.00000 -0.00005 -0.00005 3.00737 D69 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D70 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D72 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00131 D86 -3.13622 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D87 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D88 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05424 -0.00000 0.00000 -0.00006 -0.00006 -3.05430 D90 0.08793 -0.00000 0.00000 -0.00006 -0.00006 0.08787 D91 0.09132 -0.00000 0.00000 -0.00007 -0.00007 0.09125 D92 -3.04969 -0.00000 0.00000 -0.00007 -0.00007 -3.04977 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 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0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000470 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.079872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718922 2.571741 2 9 0 -3.568845 -1.114895 1.743967 3 9 0 -7.012105 -1.112385 -1.424108 4 8 0 -0.871093 0.270647 -1.266925 5 7 0 -2.118277 2.042417 0.710912 6 7 0 1.546828 -1.022793 0.238433 7 7 0 -1.809889 2.736477 -0.406696 8 7 0 -3.471616 3.764254 0.718491 9 7 0 8.643733 0.965783 -1.664690 10 6 0 -1.558203 -0.216453 -0.142135 11 6 0 -0.888696 -1.568558 0.262963 12 6 0 -1.428101 0.804234 1.013361 13 6 0 -3.036803 -0.461671 -0.473980 14 6 0 -0.805887 -2.525796 -0.929208 15 6 0 0.475544 -1.388849 0.874219 16 6 0 -3.968696 -0.894952 0.470475 17 6 0 -3.518001 -0.261935 -1.770238 18 6 0 2.648914 -0.973418 1.062964 19 6 0 -5.305001 -1.120589 0.183566 20 6 0 -4.850686 -0.475108 -2.109727 21 6 0 -3.110392 2.667004 1.365019 22 6 0 2.401550 -1.319409 2.369139 23 6 0 -5.723639 -0.901304 -1.120667 24 6 0 3.943682 -0.566210 0.497768 25 6 0 -2.651704 3.756999 -0.358186 26 6 0 5.123770 -0.594108 1.256839 27 6 0 4.009843 -0.136010 -0.835987 28 6 0 6.332517 -0.201076 0.706615 29 6 0 5.213813 0.258735 -1.397610 30 6 0 6.385058 0.229419 -0.627727 31 6 0 7.630035 0.635234 -1.199693 32 1 0 -1.532169 -2.011892 1.029101 33 1 0 -0.368578 1.026928 1.163448 34 1 0 -1.846987 0.412226 1.940041 35 1 0 -0.149315 -2.116045 -1.698041 36 1 0 -1.796395 -2.689569 -1.361318 37 1 0 -0.407145 -3.491225 -0.606853 38 1 0 -1.060923 1.227246 -1.329381 39 1 0 -2.812348 0.063004 -2.526408 40 1 0 -5.990984 -1.455146 0.952519 41 1 0 -5.211069 -0.316708 -3.119870 42 1 0 -3.525347 2.297331 2.292413 43 1 0 3.084628 -1.357194 3.205631 44 1 0 -2.664939 4.518229 -1.126191 45 1 0 5.105330 -0.931541 2.287855 46 1 0 3.098927 -0.115245 -1.423536 47 1 0 7.238910 -0.227546 1.301995 48 1 0 5.253864 0.591202 -2.429523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749941 4.678969 0.000000 4 O 4.617009 4.273531 6.296787 0.000000 5 N 5.082192 3.624909 6.201664 2.933679 0.000000 6 N 2.562474 5.333406 8.719370 3.128167 4.801223 7 N 5.938597 4.748930 6.550719 2.775184 1.351247 8 N 7.163031 4.986697 6.395889 4.786427 2.190047 9 N 9.353605 12.848939 15.794998 9.548473 11.073550 10 C 3.865663 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367924 2.392393 3.840790 12 C 3.678640 2.966416 6.387158 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419784 2.918581 14 C 3.914557 4.095173 6.384341 2.817517 5.028015 15 C 1.750722 4.145913 7.837323 3.025204 4.304435 16 C 5.229345 1.352789 3.591526 3.737958 3.479942 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256541 9.976980 4.400742 5.652018 19 C 6.534989 2.334336 2.344971 4.868163 4.520831 20 C 7.403643 4.111375 2.355404 4.135654 4.664761 21 C 5.965187 3.828386 6.106257 4.205249 1.342482 22 C 1.712683 6.006520 10.151280 5.143873 5.872003 23 C 7.496050 3.590946 1.340439 4.994203 5.001880 24 C 3.979873 7.634928 11.136480 5.195818 6.602856 25 C 7.080358 5.384751 6.622702 4.018834 2.089810 26 C 4.705028 8.721815 12.439275 6.561674 7.726354 27 C 4.975407 8.065413 11.080728 4.916768 6.685230 28 C 6.079800 9.997406 13.544350 7.483941 8.743524 29 C 6.293332 9.428225 12.302591 6.086320 7.834981 30 C 6.767834 10.320479 13.487722 7.284366 8.796910 31 C 8.192771 11.710807 14.747773 8.509208 10.032954 32 H 2.768926 2.337453 6.071001 3.304352 4.108794 33 H 3.281891 3.894369 7.443692 2.594454 2.073030 34 H 3.417209 2.309834 6.349833 3.355152 2.059582 35 H 4.381186 4.954079 6.941201 2.530440 5.193522 36 H 4.784091 3.906913 5.449319 3.102898 5.175851 37 H 3.818376 4.601048 7.067694 3.847418 5.940174 38 H 5.212736 4.606600 6.395266 0.977250 2.438298 39 H 6.468842 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223904 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871452 3.456295 6.131573 4.880717 2.132128 43 H 2.447494 6.816441 11.110286 6.188808 6.697104 44 H 8.014251 6.386465 7.119721 4.612987 3.131044 45 H 4.436514 8.693143 12.674526 7.056865 7.969421 46 H 4.904956 7.449265 10.160082 3.991803 6.035776 47 H 6.779534 10.853124 14.536369 8.521719 9.646713 48 H 7.116724 9.908026 12.424455 6.242554 8.143514 6 7 8 9 10 6 N 0.000000 7 N 5.080930 0.000000 8 N 6.952054 2.254708 0.000000 9 N 7.611989 10.676897 12.660675 0.000000 10 C 3.230516 2.975421 4.499761 10.382455 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576135 2.428144 3.608964 10.423046 1.547222 13 C 4.672479 3.426075 4.412424 11.827525 1.535093 14 C 3.026164 5.382616 7.027500 10.100860 2.553141 15 C 1.298411 4.886948 6.492980 8.871847 2.558049 16 C 5.521883 4.314759 4.692206 12.926509 2.578009 17 C 5.501469 3.710440 4.733511 12.224001 2.548253 18 C 1.377274 5.983656 7.747586 6.865745 4.441294 19 C 6.852747 5.238432 5.244915 14.224493 3.868079 20 C 6.836812 4.739308 5.279473 13.578424 3.844316 21 C 6.047602 2.198888 1.323797 12.256947 3.604875 22 C 2.314830 6.472378 7.941180 7.775521 4.816913 23 C 7.397405 5.390792 5.497412 14.498392 4.333290 24 C 2.453697 6.695474 8.590011 5.395712 5.550004 25 C 6.389839 1.323809 1.353345 11.708320 4.126831 26 C 3.743720 7.869928 9.652243 4.833087 6.837289 27 C 2.829701 6.504210 8.579084 4.834629 5.611688 28 C 4.878241 8.727397 10.575680 3.510893 7.936251 29 C 4.214941 7.513554 9.602251 3.512208 6.903783 30 C 5.072153 8.572709 10.557527 2.592130 7.970571 31 C 6.467045 9.703413 11.692598 1.163215 9.288031 32 H 3.329218 4.968465 6.100967 10.939471 2.143846 33 H 2.953945 2.732267 4.161704 9.445839 2.160034 34 H 4.058661 3.303133 3.920165 11.106563 2.194103 35 H 2.796789 5.288860 7.173230 9.317535 2.830947 36 H 4.063802 5.509397 6.984540 11.065709 2.767571 37 H 3.259704 6.386863 7.986833 10.144078 3.502147 38 H 3.784321 1.920957 4.054828 9.713967 1.934195 39 H 5.275008 3.556060 4.966212 11.523860 2.708456 40 H 7.583894 6.074432 5.800355 15.062723 4.730980 41 H 7.579309 5.315193 5.866256 13.989921 4.713851 42 H 6.400704 3.228131 2.152203 12.865388 4.014447 43 H 3.358707 7.332349 8.683285 7.747251 5.836498 44 H 7.092539 2.103195 2.149897 11.865746 4.960891 45 H 4.107480 8.278599 9.903403 5.634070 7.128736 46 H 2.448427 5.767387 7.925328 5.654348 4.831262 47 H 5.844945 9.673976 11.445100 3.492676 8.914866 48 H 4.844078 7.654452 9.803686 3.495210 7.231094 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104284 1.395763 3.823890 4.489790 17 C 3.571333 3.640443 1.397044 3.631523 4.920517 18 C 3.675442 4.447983 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843026 5.827835 20 C 4.745805 4.806712 2.442544 4.686081 6.173134 21 C 4.908202 2.534498 3.629868 6.126940 5.435970 22 C 3.914558 4.584126 6.196348 4.756270 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940821 5.567764 7.048574 5.332414 3.584192 25 C 5.644075 3.478098 4.237792 6.573174 6.146402 26 C 6.171474 6.703853 8.343155 6.608407 4.731175 27 C 5.220686 5.820256 7.063450 5.376897 4.121369 28 C 7.362931 7.831471 9.447004 7.683557 5.978548 29 C 6.583093 7.086985 8.333351 6.649044 5.506989 30 C 7.545432 8.004313 9.448423 7.706606 6.308485 31 C 8.919912 9.326092 10.747618 9.012771 7.719117 32 H 1.094335 2.818092 2.631799 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146359 2.575301 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185095 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699909 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408776 2.736468 3.782923 3.749739 39 H 3.760721 3.872406 2.130287 3.644011 4.947967 40 H 5.149922 5.091994 3.427693 5.618934 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031344 42 H 5.100559 2.874675 3.937474 6.406002 5.621951 43 H 4.948866 5.462833 7.198154 5.796432 3.499115 44 H 6.491054 4.461078 5.036176 7.287878 6.982682 45 H 6.358799 6.879169 8.610624 6.916186 4.862347 46 H 4.567005 5.222823 6.218428 4.615483 3.712665 47 H 8.302763 8.732981 10.430685 8.659040 6.875663 48 H 7.045927 7.519806 8.582998 6.977621 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003735 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771528 4.309834 6.820082 4.534093 4.997535 22 C 6.660715 7.300258 1.373678 8.012939 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919252 7.804687 1.470268 9.270609 9.173235 25 C 4.905282 4.346975 7.245210 5.578919 5.080762 26 C 9.131365 9.162627 2.511250 10.497065 10.527949 27 C 8.120340 7.586640 2.481812 9.422059 8.958034 28 C 10.327256 10.157323 3.780533 11.685500 11.535637 29 C 9.441356 8.755257 3.761825 10.726048 10.116313 30 C 10.472368 9.980848 4.273642 11.795686 11.354939 31 C 11.817847 11.198622 5.702538 13.126747 12.563018 32 H 2.737935 3.852555 4.308251 3.967823 4.819389 33 H 4.139406 4.492944 3.621704 5.471770 5.749702 34 H 2.893093 4.124676 4.785646 4.170442 5.119588 35 H 4.558641 3.845904 4.093755 5.577856 4.996504 36 H 3.360805 3.004088 5.346316 4.142304 3.846121 37 H 4.537171 4.632408 4.297341 5.498516 5.576796 38 H 4.024718 2.906759 4.932457 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654022 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702254 4.801566 7.094423 4.392788 5.368592 43 H 7.579191 8.339879 2.219944 8.920468 9.591680 44 H 5.792379 4.898212 7.949064 6.362520 5.538795 45 H 9.254305 9.553969 2.745194 10.622559 10.893545 46 H 7.358432 6.627628 2.668643 8.615074 7.987284 47 H 11.258210 11.187088 4.656342 12.625297 12.564214 48 H 9.781322 8.837879 4.629392 11.011272 10.165689 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073511 8.852811 0.000000 24 C 7.808057 2.539194 9.807584 0.000000 25 C 2.089957 7.664437 5.631868 7.932333 0.000000 26 C 8.857086 3.028820 11.109149 1.403416 9.055299 27 C 7.962353 3.776224 9.767670 1.402980 7.730460 28 C 9.890800 4.412160 12.213934 2.425587 9.875039 29 C 9.095288 4.958604 11.002283 2.426154 8.670906 30 C 10.003821 5.220000 12.171362 2.803584 9.704614 31 C 11.227761 6.625273 13.442016 4.232498 10.778112 32 H 4.949313 4.213001 4.839766 5.688343 6.038048 33 H 3.201253 3.825258 6.132857 4.645084 3.870571 34 H 2.647803 4.607901 5.110941 6.047259 4.137260 35 H 6.405300 4.866568 5.734287 4.896548 6.523021 36 H 6.152428 5.780691 4.321926 6.396354 6.579974 37 H 7.008538 4.632718 5.936060 5.357760 7.591879 38 H 3.678725 5.670381 5.129835 5.621479 3.142205 39 H 4.691786 7.284379 3.373665 7.428693 4.286326 40 H 5.045799 8.512336 2.162480 9.984718 6.327337 41 H 5.781835 9.438570 2.145062 9.846777 5.547281 42 H 1.081159 6.943688 5.168450 8.197988 3.149533 43 H 7.613166 1.080622 9.823964 2.948923 8.471202 44 H 3.135537 8.483199 6.223103 8.494860 1.081424 45 H 9.016609 2.732668 11.352775 2.165018 9.442220 46 H 7.353407 4.039892 8.862691 2.146716 7.014200 47 H 10.746648 5.072575 13.204201 3.408813 10.791527 48 H 9.416384 5.900279 11.155548 3.409577 8.764172 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140959 8.076901 7.520169 8.393511 33 H 5.727335 4.951842 6.827984 6.189687 7.032491 34 H 7.076082 6.504564 8.294683 7.811425 8.625162 35 H 6.233220 4.686392 7.173815 5.873072 7.024585 36 H 7.689889 6.364671 8.749181 7.605053 8.717501 37 H 6.515954 5.551554 7.614021 6.803136 7.744523 38 H 6.946675 5.273952 7.800535 6.349407 7.545237 39 H 8.816276 7.031317 9.703130 8.107512 9.392814 40 H 11.152208 10.244775 12.389586 11.576181 12.589732 41 H 11.226818 9.501263 12.161815 10.581847 11.873466 42 H 9.178238 8.513937 10.292438 9.702837 10.536584 43 H 2.922018 4.322266 4.257989 5.323014 5.301396 44 H 9.616591 8.142412 10.324013 8.960563 10.027204 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349591 3.256749 0.000000 34 H 9.986071 2.608691 1.779508 0.000000 35 H 8.266569 3.059483 4.256109 4.744458 0.000000 36 H 9.996901 2.498633 4.714388 4.530194 1.776284 37 H 9.054026 2.475975 4.852747 4.878191 1.774341 38 H 8.712063 4.034418 2.594931 3.459953 3.484901 39 H 10.541868 4.311113 4.529480 4.582907 3.539236 40 H 13.947539 4.494092 6.149522 4.651342 6.448826 41 H 13.018726 5.798441 6.603172 6.119729 5.557029 42 H 11.806774 4.913056 3.585202 2.548466 6.840994 43 H 6.636065 5.145943 4.666817 5.390121 5.922857 44 H 11.003161 6.969285 4.764967 5.189420 7.118214 45 H 4.581693 6.841638 5.921449 7.089528 6.700873 46 H 4.598290 5.573127 4.474442 6.004493 3.824869 47 H 2.675035 8.954897 7.711471 9.130714 8.194663 48 H 2.675932 8.049126 6.686640 8.339497 6.087577 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156937 4.701302 2.419881 0.000000 40 H 4.946940 6.144633 6.058696 4.950903 0.000000 41 H 4.514750 6.282556 4.776333 2.500049 4.299845 42 H 6.419361 7.185841 4.509530 5.359256 4.685698 43 H 6.815911 5.592996 6.665678 8.345511 9.351622 44 H 7.263746 8.337788 3.666705 4.672406 7.145966 45 H 8.002558 6.731916 7.467760 9.319649 11.188631 46 H 5.531292 4.935256 4.372127 6.015917 9.490387 47 H 9.736095 8.529798 8.827672 10.759594 13.291322 48 H 7.849247 7.213554 6.441382 8.084068 11.919411 41 42 43 44 45 41 H 0.000000 42 H 6.242409 0.000000 43 H 10.483948 7.607976 0.000000 44 H 5.816713 4.166478 9.292083 0.000000 45 H 11.664030 9.214891 2.259807 10.086267 0.000000 46 H 8.483759 7.969304 4.792893 7.401328 4.297257 47 H 13.212223 11.100683 4.707227 11.247431 2.453506 48 H 10.526904 10.113462 6.344824 8.934633 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740154 0.0625196 0.0595473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881555974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 -0.000004 -0.000002 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2336 1793. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3394 453. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000002097 -0.000001509 2 9 0.000000311 -0.000001941 -0.000000371 3 9 -0.000000051 0.000001224 0.000000318 4 8 -0.000000501 0.000001152 0.000000718 5 7 0.000000601 -0.000001498 0.000002680 6 7 0.000000138 0.000000480 -0.000001391 7 7 -0.000000853 0.000000232 0.000003462 8 7 -0.000000183 -0.000000681 0.000004083 9 7 -0.000000132 0.000001977 -0.000000592 10 6 0.000000063 0.000000205 -0.000000130 11 6 0.000000070 -0.000000347 -0.000001261 12 6 0.000000090 -0.000001011 0.000001385 13 6 0.000000096 0.000000340 0.000000374 14 6 -0.000000029 0.000000930 -0.000002217 15 6 0.000000209 -0.000001684 -0.000001500 16 6 -0.000000069 -0.000000523 -0.000000210 17 6 -0.000000336 0.000001598 0.000000433 18 6 0.000000217 -0.000001121 -0.000001384 19 6 0.000000364 -0.000000380 0.000000177 20 6 -0.000000215 0.000002052 0.000000475 21 6 0.000000405 -0.000001377 0.000003326 22 6 0.000000418 -0.000002688 -0.000001896 23 6 -0.000000555 0.000000924 0.000000105 24 6 0.000000074 -0.000000364 -0.000001200 25 6 -0.000000065 0.000001026 0.000004301 26 6 0.000000121 -0.000001250 -0.000001353 27 6 -0.000000076 0.000000958 -0.000000712 28 6 0.000000395 -0.000000549 -0.000001243 29 6 -0.000000388 0.000001585 -0.000000861 30 6 -0.000000198 0.000000745 -0.000000768 31 6 -0.000000405 0.000001367 -0.000000638 32 1 0.000000207 -0.000000954 -0.000001726 33 1 0.000000232 -0.000001233 0.000001195 34 1 0.000000457 -0.000002110 0.000000842 35 1 -0.000000217 0.000001685 -0.000002107 36 1 -0.000000175 0.000001297 -0.000002310 37 1 -0.000000002 0.000000606 -0.000003338 38 1 -0.000000293 0.000001068 0.000001675 39 1 -0.000000489 0.000002453 0.000000628 40 1 0.000000127 -0.000001137 -0.000000332 41 1 -0.000000557 0.000002979 0.000000730 42 1 0.000000460 -0.000002576 0.000003021 43 1 0.000000573 -0.000003206 -0.000001829 44 1 -0.000000324 0.000001046 0.000005133 45 1 0.000000450 -0.000002177 -0.000001851 46 1 -0.000000269 0.000001518 -0.000000580 47 1 0.000000214 -0.000001136 -0.000001513 48 1 -0.000000436 0.000002590 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005133 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000640 RMS 0.000000123 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 1.32D-11 DEPred=-3.08D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.01913306D-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: 0.38216 0.61784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 -0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 0.00000 -0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R45 2.61902 0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 -0.00000 0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A7 1.79315 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 -0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91906 -0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 0.00000 -0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 -0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 -0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91953 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 -0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.202058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571737 2 9 0 -3.568842 -1.114870 1.743982 3 9 0 -7.012119 -1.112371 -1.424077 4 8 0 -0.871095 0.270611 -1.266944 5 7 0 -2.118244 2.042417 0.710881 6 7 0 1.546817 -1.022799 0.238437 7 7 0 -1.809857 2.736458 -0.406738 8 7 0 -3.471555 3.764277 0.718453 9 7 0 8.643704 0.965872 -1.664659 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568576 0.262966 12 6 0 -1.428081 0.804228 1.013340 13 6 0 -3.036806 -0.461679 -0.473977 14 6 0 -0.805901 -2.525825 -0.929196 15 6 0 0.475537 -1.388872 0.874220 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518008 -0.261956 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120568 0.183589 20 6 0 -4.850697 -0.475122 -2.109714 21 6 0 -3.110341 2.667029 1.364991 22 6 0 2.401548 -1.319452 2.369134 23 6 0 -5.723649 -0.901296 -1.120645 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651654 3.756996 -0.358232 26 6 0 5.123768 -0.594161 1.256827 27 6 0 4.009816 -0.135937 -0.835959 28 6 0 6.332511 -0.201107 0.706609 29 6 0 5.213781 0.258831 -1.397576 30 6 0 6.385036 0.229464 -0.627709 31 6 0 7.630009 0.635303 -1.199668 32 1 0 -1.532180 -2.011898 1.029108 33 1 0 -0.368555 1.026911 1.163418 34 1 0 -1.846967 0.412236 1.940026 35 1 0 -0.149325 -2.116086 -1.698032 36 1 0 -1.796410 -2.689595 -1.361306 37 1 0 -0.407166 -3.491254 -0.606831 38 1 0 -1.060916 1.227211 -1.329408 39 1 0 -2.812356 0.062966 -2.526413 40 1 0 -5.990989 -1.455109 0.952549 41 1 0 -5.211083 -0.316732 -3.119858 42 1 0 -3.525292 2.297373 2.292394 43 1 0 3.084629 -1.357245 3.205624 44 1 0 -2.664884 4.518218 -1.126246 45 1 0 5.105339 -0.931656 2.287823 46 1 0 3.098892 -0.115132 -1.423494 47 1 0 7.238912 -0.227617 1.301975 48 1 0 5.253822 0.591357 -2.429471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082216 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719367 3.128159 4.801190 7 N 5.938623 4.748932 6.550724 2.775182 1.351247 8 N 7.163055 4.986707 6.395914 4.786428 2.190048 9 N 9.353604 12.848914 15.794991 9.548453 11.073466 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400743 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828396 6.106278 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602814 25 C 7.080384 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721808 12.439274 6.561679 7.726341 27 C 4.975406 8.065387 11.080720 4.916739 6.685137 28 C 6.079799 9.997395 13.544348 7.483940 8.743493 29 C 6.293331 9.428198 12.302582 6.086290 7.834881 30 C 6.767833 10.320458 13.487716 7.284350 8.796840 31 C 8.192770 11.710783 14.747766 8.509189 10.032876 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281918 3.894370 7.443695 2.594454 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818354 4.601056 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456307 6.131596 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697113 44 H 8.014277 6.386472 7.119739 4.612986 3.131045 45 H 4.436514 8.693144 12.674527 7.056881 7.969442 46 H 4.904955 7.449232 10.160070 3.991754 6.035651 47 H 6.779534 10.853117 14.536368 8.521724 9.646699 48 H 7.116723 9.907993 12.424443 6.242512 8.143386 6 7 8 9 10 6 N 0.000000 7 N 5.080899 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676810 12.660560 0.000000 10 C 3.230503 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422987 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578010 17 C 5.501464 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238436 5.244934 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047568 2.198887 1.323798 12.256846 3.604879 22 C 2.314830 6.472388 7.941182 7.775519 4.816918 23 C 7.397401 5.390797 5.497435 14.498382 4.333290 24 C 2.453698 6.695434 8.589958 5.395712 5.549991 25 C 6.389806 1.323809 1.353345 11.708212 4.126834 26 C 3.743718 7.869920 9.652223 4.833087 6.837287 27 C 2.829702 6.504113 8.578973 4.834629 5.611657 28 C 4.878240 8.727370 10.575638 3.510892 7.936244 29 C 4.214942 7.513448 9.602124 3.512208 6.903751 30 C 5.072153 8.572639 10.557436 2.592131 7.970550 31 C 6.467045 9.703333 11.692492 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732269 4.161703 9.445769 2.160033 34 H 4.058633 3.303134 3.920167 11.106504 2.194103 35 H 2.796799 5.288855 7.173233 9.317561 2.830948 36 H 4.063810 5.509395 6.984552 11.065733 2.767571 37 H 3.259724 6.386860 7.986839 10.144122 3.502147 38 H 3.784304 1.920953 4.054827 9.713924 1.934193 39 H 5.275004 3.556063 4.966226 11.523852 2.708455 40 H 7.583889 6.074435 5.800374 15.062708 4.730981 41 H 7.579307 5.315198 5.866279 13.989918 4.713850 42 H 6.400670 3.228130 2.152204 12.865287 4.014451 43 H 3.358708 7.332364 8.683291 7.747248 5.836505 44 H 7.092507 2.103195 2.149898 11.865631 4.960894 45 H 4.107477 8.278627 9.903424 5.634070 7.128745 46 H 2.448430 5.767251 7.925183 5.654349 4.831216 47 H 5.844944 9.673969 11.445078 3.492674 8.914864 48 H 4.844080 7.654311 9.803522 3.495211 7.231052 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173134 21 C 4.908206 2.534499 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567730 7.048565 5.332425 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171472 6.703843 8.343153 6.608403 4.731174 27 C 5.220689 5.820184 7.063428 5.376931 4.121370 28 C 7.362930 7.831448 9.446998 7.683560 5.978547 29 C 6.583095 7.086911 8.333328 6.649080 5.506990 30 C 7.545432 8.004261 9.448408 7.706626 6.308485 31 C 8.919913 9.326035 10.747601 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982681 45 H 6.358794 6.879184 8.610629 6.916165 4.862343 46 H 4.567009 5.222726 6.218397 4.615537 3.712667 47 H 8.302761 8.732971 10.430683 8.659035 6.875662 48 H 7.045931 7.519713 8.582968 6.977670 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820054 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804683 1.470268 9.270601 9.173232 25 C 4.905292 4.346988 7.245187 5.578932 5.080778 26 C 9.131360 9.162628 2.511249 10.497061 10.527950 27 C 8.120319 7.586626 2.481812 9.422043 8.958024 28 C 10.327249 10.157321 3.780532 11.685494 11.535636 29 C 9.441334 8.755241 3.761825 10.726030 10.116301 30 C 10.472351 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126732 12.563011 32 H 2.737932 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094393 4.392808 5.368611 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949043 6.362533 5.538811 45 H 9.254307 9.553975 2.745193 10.622560 10.893549 46 H 7.358404 6.627605 2.668642 8.615053 7.987269 47 H 11.258207 11.187090 4.656342 12.625293 12.564216 48 H 9.781294 8.837858 4.629392 11.011250 10.165674 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808007 2.539193 9.807580 0.000000 25 C 2.089958 7.664444 5.631884 7.932286 0.000000 26 C 8.857066 3.028821 11.109148 1.403415 9.055284 27 C 7.962251 3.776222 9.767659 1.402980 7.730351 28 C 9.890759 4.412160 12.213931 2.425587 9.875003 29 C 9.095175 4.958602 11.002271 2.426154 8.670782 30 C 10.003738 5.219999 12.171354 2.803583 9.704528 31 C 11.227667 6.625271 13.442007 4.232498 10.778013 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645041 3.870572 34 H 2.647805 4.607901 5.110944 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357780 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286338 40 H 5.045816 8.512332 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197937 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223119 8.494813 1.081424 45 H 9.016626 2.732670 11.352777 2.165018 9.442246 46 H 7.353274 4.039889 8.862675 2.146716 7.014053 47 H 10.746627 5.072575 13.204201 3.408813 10.791511 48 H 9.416240 5.900277 11.155532 3.409577 8.764008 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809074 6.140963 8.076901 7.520173 8.393513 33 H 5.727322 4.951753 6.827956 6.189597 7.032429 34 H 7.076068 6.504498 8.294659 7.811356 8.625111 35 H 6.233214 4.686429 7.173816 5.873110 7.024605 36 H 7.689885 6.364702 8.749183 7.605085 8.717519 37 H 6.515950 5.551611 7.614029 6.803195 7.744559 38 H 6.946677 5.273897 7.800526 6.349349 7.545203 39 H 8.816279 7.031303 9.703131 8.107497 9.392807 40 H 11.152204 10.244759 12.389579 11.576163 12.589718 41 H 11.226820 9.501256 12.161817 10.581840 11.873463 42 H 9.178214 8.513838 10.292395 9.702728 10.536501 43 H 2.922019 4.322263 4.257989 5.323010 5.301394 44 H 9.616577 8.142300 10.323977 8.960433 10.027114 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349524 3.256750 0.000000 34 H 9.986015 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054066 2.475975 4.852740 4.878191 1.774342 38 H 8.712023 4.034416 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448838 41 H 13.018723 5.798434 6.603174 6.119731 5.557037 42 H 11.806680 4.913064 3.585198 2.548467 6.840999 43 H 6.636063 5.145942 4.666828 5.390123 5.922849 44 H 11.003056 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921468 7.089539 6.700851 46 H 4.598290 5.573133 4.474323 6.004407 3.824932 47 H 2.675034 8.954896 7.711458 9.130701 8.194657 48 H 2.675932 8.049132 6.686530 8.339412 6.087630 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185849 4.509528 5.359268 4.685720 43 H 6.815904 5.592981 6.665693 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002539 6.731885 7.467782 9.319658 11.188631 46 H 5.531339 4.935340 4.372040 6.015896 9.490367 47 H 9.736090 8.529793 8.827675 10.759599 13.291317 48 H 7.849292 7.213633 6.441301 8.084047 11.919390 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214903 2.259813 10.086295 0.000000 46 H 8.483748 7.969179 4.792889 7.401176 4.297256 47 H 13.212226 11.100657 4.707229 11.247417 2.453508 48 H 10.526894 10.113324 6.344820 8.934458 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889269317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3496 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2254 2155. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000002594 -0.000001764 2 9 0.000000359 -0.000001889 -0.000000349 3 9 -0.000000230 0.000001220 0.000000263 4 8 -0.000000233 0.000001219 0.000000511 5 7 0.000000019 -0.000000706 0.000002519 6 7 0.000000096 -0.000000231 -0.000001244 7 7 -0.000000127 0.000000345 0.000003185 8 7 -0.000000034 -0.000000882 0.000004632 9 7 -0.000000348 0.000001882 -0.000000532 10 6 -0.000000038 0.000000085 0.000000187 11 6 0.000000089 -0.000000330 -0.000001362 12 6 0.000000173 -0.000001082 0.000001184 13 6 -0.000000072 0.000000378 0.000000149 14 6 -0.000000099 0.000000897 -0.000002323 15 6 0.000000213 -0.000000881 -0.000001391 16 6 0.000000120 -0.000000598 -0.000000099 17 6 -0.000000313 0.000001669 0.000000487 18 6 0.000000230 -0.000001015 -0.000001393 19 6 0.000000040 -0.000000362 -0.000000075 20 6 -0.000000364 0.000001976 0.000000516 21 6 0.000000178 -0.000001525 0.000003386 22 6 0.000000467 -0.000002344 -0.000001682 23 6 -0.000000174 0.000000948 0.000000251 24 6 0.000000123 -0.000000409 -0.000001200 25 6 -0.000000070 0.000000199 0.000004308 26 6 0.000000218 -0.000001142 -0.000001457 27 6 -0.000000163 0.000000918 -0.000000776 28 6 0.000000123 -0.000000562 -0.000001246 29 6 -0.000000281 0.000001525 -0.000000634 30 6 -0.000000117 0.000000794 -0.000000872 31 6 -0.000000195 0.000001425 -0.000000696 32 1 0.000000246 -0.000001105 -0.000001649 33 1 0.000000186 -0.000001212 0.000001194 34 1 0.000000353 -0.000002029 0.000000837 35 1 -0.000000259 0.000001686 -0.000002011 36 1 -0.000000171 0.000001306 -0.000002288 37 1 -0.000000015 0.000000584 -0.000003358 38 1 -0.000000282 0.000001311 0.000001524 39 1 -0.000000474 0.000002453 0.000000677 40 1 0.000000223 -0.000001153 -0.000000269 41 1 -0.000000570 0.000002986 0.000000730 42 1 0.000000365 -0.000002418 0.000003036 43 1 0.000000628 -0.000003170 -0.000001856 44 1 -0.000000341 0.000001071 0.000005124 45 1 0.000000452 -0.000002175 -0.000001801 46 1 -0.000000255 0.000001495 -0.000000605 47 1 0.000000259 -0.000001126 -0.000001473 48 1 -0.000000460 0.000002568 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005124 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000020 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -3.09D-11 DEPred=-5.20D-11 R= 5.94D-01 Trust test= 5.94D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.02310782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72218 0.27782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 -0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 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D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.632938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718958 2.571737 2 9 0 -3.568843 -1.114877 1.743978 3 9 0 -7.012116 -1.112374 -1.424084 4 8 0 -0.871095 0.270619 -1.266939 5 7 0 -2.118250 2.042416 0.710889 6 7 0 1.546819 -1.022798 0.238436 7 7 0 -1.809863 2.736462 -0.406728 8 7 0 -3.471566 3.764272 0.718463 9 7 0 8.643710 0.965853 -1.664666 10 6 0 -1.558202 -0.216466 -0.142141 11 6 0 -0.888702 -1.568573 0.262965 12 6 0 -1.428085 0.804229 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525819 -0.929199 15 6 0 0.475538 -1.388868 0.874219 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261951 -1.770236 18 6 0 2.648908 -0.973433 1.062964 19 6 0 -5.305006 -1.120573 0.183584 20 6 0 -4.850695 -0.475118 -2.109717 21 6 0 -3.110351 2.667023 1.364999 22 6 0 2.401548 -1.319444 2.369134 23 6 0 -5.723647 -0.901298 -1.120651 24 6 0 3.943672 -0.566210 0.497772 25 6 0 -2.651663 3.756998 -0.358221 26 6 0 5.123767 -0.594144 1.256831 27 6 0 4.009822 -0.135957 -0.835967 28 6 0 6.332511 -0.201095 0.706612 29 6 0 5.213788 0.258806 -1.397585 30 6 0 6.385040 0.229454 -0.627713 31 6 0 7.630014 0.635289 -1.199674 32 1 0 -1.532178 -2.011897 1.029106 33 1 0 -0.368560 1.026913 1.163425 34 1 0 -1.846971 0.412232 1.940030 35 1 0 -0.149323 -2.116076 -1.698035 36 1 0 -1.796407 -2.689590 -1.361310 37 1 0 -0.407161 -3.491248 -0.606837 38 1 0 -1.060917 1.227219 -1.329401 39 1 0 -2.812354 0.062975 -2.526412 40 1 0 -5.990988 -1.455118 0.952542 41 1 0 -5.211080 -0.316725 -3.119861 42 1 0 -3.525302 2.297364 2.292399 43 1 0 3.084628 -1.357237 3.205625 44 1 0 -2.664894 4.518222 -1.126232 45 1 0 5.105335 -0.931621 2.287833 46 1 0 3.098901 -0.115165 -1.423506 47 1 0 7.238909 -0.227592 1.301982 48 1 0 5.253832 0.591315 -2.429485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617022 4.273531 6.296785 0.000000 5 N 5.082210 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128161 4.801196 7 N 5.938617 4.748933 6.550724 2.775182 1.351247 8 N 7.163049 4.986706 6.395911 4.786428 2.190048 9 N 9.353605 12.848920 15.794992 9.548458 11.073483 10 C 3.865672 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678656 2.966418 6.387161 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419782 2.918585 14 C 3.914548 4.095181 6.384346 2.817513 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304432 16 C 5.229347 1.352789 3.591526 3.737957 3.479946 17 C 6.259276 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256534 9.976978 4.400742 5.651999 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965204 3.828395 6.106275 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143882 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634917 11.136477 5.195813 6.602822 25 C 7.080378 5.384758 6.622718 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561677 7.726339 27 C 4.975406 8.065394 11.080722 4.916747 6.685159 28 C 6.079800 9.997397 13.544348 7.483940 8.743496 29 C 6.293331 9.428205 12.302584 6.086297 7.834904 30 C 6.767833 10.320463 13.487717 7.284354 8.796854 31 C 8.192770 11.710789 14.747767 8.509193 10.032891 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281911 3.894371 7.443695 2.594454 2.073030 34 H 3.417223 2.309837 6.349836 3.355151 2.059583 35 H 4.381177 4.954086 6.941209 2.530437 5.193520 36 H 4.784083 3.906925 5.449327 3.102893 5.175855 37 H 3.818359 4.601055 7.067698 3.847416 5.940174 38 H 5.212751 4.606600 6.395265 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456305 6.131592 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188820 6.697111 44 H 8.014271 6.386472 7.119737 4.612986 3.131045 45 H 4.436514 8.693143 12.674526 7.056876 7.969431 46 H 4.904955 7.449241 10.160073 3.991768 6.035682 47 H 6.779534 10.853117 14.536368 8.521722 9.646697 48 H 7.116724 9.908001 12.424446 6.242523 8.143417 6 7 8 9 10 6 N 0.000000 7 N 5.080904 0.000000 8 N 6.952026 2.254707 0.000000 9 N 7.611989 10.676828 12.660584 0.000000 10 C 3.230506 2.975420 4.499765 10.382436 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576110 2.428145 3.608965 10.422999 1.547222 13 C 4.672473 3.426077 4.412435 11.827511 1.535093 14 C 3.026173 5.382613 7.027505 10.100879 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558049 16 C 5.521877 4.314762 4.692218 12.926495 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983640 7.747563 6.865744 4.441289 19 C 6.852742 5.238436 5.244932 14.224481 3.868080 20 C 6.836809 4.739312 5.279491 13.578418 3.844316 21 C 6.047574 2.198887 1.323798 12.256867 3.604878 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497431 14.498384 4.333290 24 C 2.453697 6.695441 8.589968 5.395712 5.549994 25 C 6.389812 1.323809 1.353345 11.708233 4.126834 26 C 3.743719 7.869917 9.652222 4.833087 6.837286 27 C 2.829702 6.504136 8.578999 4.834629 5.611664 28 C 4.878240 8.727372 10.575642 3.510892 7.936244 29 C 4.214942 7.513472 9.602153 3.512208 6.903758 30 C 5.072153 8.572652 10.557454 2.592131 7.970554 31 C 6.467045 9.703349 11.692514 1.163215 9.288013 32 H 3.329219 4.968465 6.100972 10.939474 2.143845 33 H 2.953912 2.732269 4.161704 9.445783 2.160033 34 H 4.058638 3.303134 3.920167 11.106516 2.194103 35 H 2.796797 5.288856 7.173232 9.317555 2.830947 36 H 4.063809 5.509396 6.984551 11.065728 2.767572 37 H 3.259719 6.386861 7.986838 10.144112 3.502147 38 H 3.784307 1.920954 4.054827 9.713933 1.934193 39 H 5.275005 3.556063 4.966223 11.523853 2.708455 40 H 7.583890 6.074436 5.800372 15.062711 4.730981 41 H 7.579307 5.315197 5.866275 13.989918 4.713850 42 H 6.400676 3.228130 2.152204 12.865308 4.014450 43 H 3.358708 7.332360 8.683289 7.747249 5.836503 44 H 7.092513 2.103195 2.149898 11.865654 4.960894 45 H 4.107478 8.278614 9.903412 5.634070 7.128741 46 H 2.448429 5.767285 7.925219 5.654349 4.831228 47 H 5.844944 9.673965 11.445076 3.492674 8.914863 48 H 4.844079 7.654345 9.803562 3.495211 7.231062 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447967 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629877 6.126945 5.435966 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073099 5.090640 2.798316 5.182661 6.530477 24 C 4.940821 5.567737 7.048566 5.332422 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171472 6.703842 8.343152 6.608405 4.731174 27 C 5.220688 5.820201 7.063433 5.376922 4.121370 28 C 7.362930 7.831450 9.446998 7.683560 5.978547 29 C 6.583094 7.086928 8.333333 6.649071 5.506990 30 C 7.545432 8.004272 9.448411 7.706622 6.308485 31 C 8.919913 9.326047 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545829 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937483 6.406009 5.621945 43 H 4.948865 5.462838 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358795 6.879176 8.610626 6.916172 4.862345 46 H 4.567008 5.222751 6.218405 4.615522 3.712667 47 H 8.302762 8.732970 10.430682 8.659038 6.875662 48 H 7.045930 7.519736 8.582976 6.977657 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771540 4.309846 6.820059 4.534108 4.997549 22 C 6.660714 7.300260 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270603 9.173232 25 C 4.905291 4.346986 7.245190 5.578931 5.080776 26 C 9.131361 9.162627 2.511249 10.497061 10.527949 27 C 8.120325 7.586629 2.481812 9.422047 8.958026 28 C 10.327250 10.157321 3.780532 11.685495 11.535635 29 C 9.441339 8.755244 3.761825 10.726034 10.116304 30 C 10.472355 9.980840 4.273642 11.795675 11.354933 31 C 11.817833 11.198613 5.702538 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621682 5.471772 5.749704 34 H 2.893094 4.124676 4.785628 4.170444 5.119590 35 H 4.558648 3.845909 4.093757 5.577865 4.996511 36 H 3.360816 3.004089 5.346318 4.142315 3.846124 37 H 4.537177 4.632409 4.297346 5.498522 5.576798 38 H 4.024717 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702267 4.801577 7.094398 4.392805 5.368607 43 H 7.579190 8.339881 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949046 6.362532 5.538809 45 H 9.254306 9.553973 2.745193 10.622559 10.893547 46 H 7.358411 6.627611 2.668642 8.615058 7.987272 47 H 11.258206 11.187088 4.656342 12.625293 12.564215 48 H 9.781301 8.837863 4.629392 11.011255 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073528 8.852810 0.000000 24 C 7.808016 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631883 7.932294 0.000000 26 C 8.857066 3.028821 11.109147 1.403415 9.055282 27 C 7.962274 3.776223 9.767662 1.402980 7.730377 28 C 9.890764 4.412160 12.213931 2.425587 9.875006 29 C 9.095201 4.958603 11.002274 2.426154 8.670810 30 C 10.003754 5.219999 12.171356 2.803583 9.704545 31 C 11.227686 6.625272 13.442009 4.232498 10.778033 32 H 4.949318 4.213000 4.839762 5.688344 6.038052 33 H 3.201252 3.825261 6.132859 4.645049 3.870572 34 H 2.647805 4.607900 5.110944 6.047231 4.137262 35 H 6.405303 4.866563 5.734295 4.896556 6.523021 36 H 6.152439 5.780687 4.321934 6.396361 6.579980 37 H 7.008543 4.632708 5.936065 5.357775 7.591881 38 H 3.678723 5.670390 5.129835 5.621465 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045814 8.512333 2.162479 9.984711 6.327349 41 H 5.781849 9.438571 2.145062 9.846776 5.547296 42 H 1.081159 6.943684 5.168468 8.197946 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494821 1.081424 45 H 9.016616 2.732669 11.352776 2.165018 9.442233 46 H 7.353308 4.039890 8.862679 2.146716 7.014090 47 H 10.746625 5.072575 13.204200 3.408813 10.791508 48 H 9.416275 5.900277 11.155536 3.409578 8.764048 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727321 4.951774 6.827959 6.189618 7.032441 34 H 7.076068 6.504513 8.294661 7.811372 8.625121 35 H 6.233217 4.686420 7.173817 5.873100 7.024601 36 H 7.689887 6.364694 8.749184 7.605077 8.717515 37 H 6.515952 5.551596 7.614028 6.803180 7.744550 38 H 6.946674 5.273910 7.800526 6.349363 7.545210 39 H 8.816278 7.031307 9.703130 8.107500 9.392808 40 H 11.152204 10.244763 12.389580 11.576168 12.589721 41 H 11.226819 9.501257 12.161815 10.581841 11.873463 42 H 9.178214 8.513861 10.292400 9.702753 10.536517 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616575 8.142326 10.323980 8.960463 10.027131 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349538 3.256750 0.000000 34 H 9.986027 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996917 2.498634 4.714385 4.530199 1.776284 37 H 9.054056 2.475975 4.852741 4.878191 1.774342 38 H 8.712032 4.034416 2.594930 3.459951 3.484898 39 H 10.541861 4.311108 4.529481 4.582908 3.539238 40 H 13.947528 4.494091 6.149525 4.651345 6.448835 41 H 13.018723 5.798435 6.603174 6.119731 5.557035 42 H 11.806699 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666825 5.390122 5.922850 44 H 11.003076 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841635 5.921458 7.089532 6.700859 46 H 4.598290 5.573131 4.474353 6.004429 3.824915 47 H 2.675034 8.954897 7.711457 9.130701 8.194660 48 H 2.675932 8.049130 6.686556 8.339432 6.087616 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419374 7.185847 4.509528 5.359265 4.685717 43 H 6.815905 5.592983 6.665690 8.345516 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145977 45 H 8.002546 6.731895 7.467773 9.319655 11.188630 46 H 5.531326 4.935317 4.372063 6.015901 9.490372 47 H 9.736093 8.529797 8.827671 10.759597 13.291318 48 H 7.849281 7.213612 6.441321 8.084052 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242424 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292093 0.000000 45 H 11.664033 9.214894 2.259811 10.086282 0.000000 46 H 8.483751 7.969210 4.792890 7.401214 4.297257 47 H 13.212224 11.100657 4.707229 11.247412 2.453507 48 H 10.526896 10.113357 6.344822 8.934500 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740145 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887655966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2343 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2629 2176. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000521 -0.000002605 -0.000001824 2 9 0.000000354 -0.000001877 -0.000000380 3 9 -0.000000228 0.000001223 0.000000269 4 8 -0.000000240 0.000001236 0.000000513 5 7 0.000000071 -0.000000797 0.000002535 6 7 0.000000077 -0.000000222 -0.000001247 7 7 -0.000000143 0.000000338 0.000003153 8 7 0.000000041 -0.000000833 0.000004541 9 7 -0.000000305 0.000001915 -0.000000548 10 6 -0.000000002 0.000000075 0.000000162 11 6 0.000000091 -0.000000303 -0.000001324 12 6 0.000000175 -0.000001084 0.000001163 13 6 -0.000000077 0.000000376 0.000000159 14 6 -0.000000097 0.000000891 -0.000002323 15 6 0.000000186 -0.000000891 -0.000001356 16 6 0.000000097 -0.000000615 -0.000000057 17 6 -0.000000312 0.000001668 0.000000481 18 6 0.000000194 -0.000001024 -0.000001381 19 6 0.000000083 -0.000000351 -0.000000043 20 6 -0.000000389 0.000001967 0.000000510 21 6 0.000000164 -0.000001472 0.000003361 22 6 0.000000489 -0.000002348 -0.000001659 23 6 -0.000000188 0.000000957 0.000000212 24 6 0.000000121 -0.000000412 -0.000001216 25 6 -0.000000172 0.000000240 0.000004398 26 6 0.000000301 -0.000001148 -0.000001454 27 6 -0.000000129 0.000000956 -0.000000834 28 6 0.000000149 -0.000000530 -0.000001385 29 6 -0.000000167 0.000001542 -0.000000550 30 6 -0.000000063 0.000000817 -0.000000898 31 6 -0.000000435 0.000001332 -0.000000585 32 1 0.000000253 -0.000001107 -0.000001655 33 1 0.000000188 -0.000001204 0.000001197 34 1 0.000000343 -0.000002028 0.000000844 35 1 -0.000000257 0.000001689 -0.000002013 36 1 -0.000000174 0.000001304 -0.000002293 37 1 -0.000000016 0.000000580 -0.000003357 38 1 -0.000000275 0.000001295 0.000001521 39 1 -0.000000462 0.000002447 0.000000675 40 1 0.000000213 -0.000001148 -0.000000273 41 1 -0.000000567 0.000002981 0.000000732 42 1 0.000000358 -0.000002430 0.000003066 43 1 0.000000637 -0.000003172 -0.000001852 44 1 -0.000000331 0.000001033 0.000005148 45 1 0.000000446 -0.000002206 -0.000001791 46 1 -0.000000269 0.000001510 -0.000000595 47 1 0.000000228 -0.000001149 -0.000001483 48 1 -0.000000482 0.000002583 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000023 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 3.50D-11 DEPred=-4.63D-12 R=-7.56D+00 Trust test=-7.56D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-9.79974757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12084 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 D11 1.10104 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-0.00000 -0.00000 3.13839 D30 -0.91719 0.00000 0.00000 0.00001 0.00001 -0.91718 D31 1.25162 0.00000 0.00000 0.00001 0.00001 1.25163 D32 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D33 -2.98740 0.00000 0.00000 0.00001 0.00001 -2.98740 D34 -0.81860 0.00000 0.00000 0.00001 0.00001 -0.81859 D35 1.22980 0.00000 0.00000 0.00001 0.00001 1.22981 D36 1.17901 0.00000 0.00000 0.00001 0.00001 1.17902 D37 -2.93537 -0.00000 0.00000 0.00001 0.00001 -2.93536 D38 -0.88697 0.00000 0.00000 0.00001 0.00001 -0.88696 D39 1.15990 -0.00000 0.00000 -0.00000 -0.00000 1.15990 D40 -0.92469 0.00000 0.00000 -0.00000 -0.00000 -0.92469 D41 -3.02466 -0.00000 0.00000 -0.00000 -0.00000 -3.02466 D42 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D43 1.12601 -0.00000 0.00000 -0.00000 -0.00000 1.12601 D44 -0.97396 -0.00000 0.00000 -0.00000 -0.00000 -0.97396 D45 -0.96682 -0.00000 0.00000 -0.00000 -0.00000 -0.96683 D46 -3.05141 0.00000 0.00000 -0.00000 -0.00000 -3.05141 D47 1.13180 -0.00000 0.00000 -0.00000 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0.00000 0.00002 0.00002 0.94317 D67 -0.10332 0.00000 0.00000 0.00002 0.00002 -0.10330 D68 3.00739 0.00000 0.00000 0.00002 0.00002 3.00742 D69 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D70 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D72 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D73 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D77 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D78 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00001 0.00001 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.643677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718991 2.571736 2 9 0 -3.568842 -1.114854 1.743990 3 9 0 -7.012126 -1.112363 -1.424059 4 8 0 -0.871096 0.270588 -1.266955 5 7 0 -2.118225 2.042417 0.710862 6 7 0 1.546811 -1.022803 0.238440 7 7 0 -1.809840 2.736447 -0.406765 8 7 0 -3.471520 3.764290 0.718429 9 7 0 8.643686 0.965924 -1.664642 10 6 0 -1.558201 -0.216480 -0.142148 11 6 0 -0.888709 -1.568587 0.262970 12 6 0 -1.428070 0.804226 1.013327 13 6 0 -3.036807 -0.461684 -0.473974 14 6 0 -0.805909 -2.525843 -0.929187 15 6 0 0.475533 -1.388885 0.874222 16 6 0 -3.968700 -0.894931 0.470497 17 6 0 -3.518012 -0.261971 -1.770234 18 6 0 2.648902 -0.973447 1.062966 19 6 0 -5.305010 -1.120555 0.183603 20 6 0 -4.850703 -0.475132 -2.109708 21 6 0 -3.110312 2.667044 1.364973 22 6 0 2.401547 -1.319475 2.369132 23 6 0 -5.723654 -0.901293 -1.120633 24 6 0 3.943663 -0.566211 0.497776 25 6 0 -2.651625 3.756994 -0.358261 26 6 0 5.123768 -0.594200 1.256817 27 6 0 4.009799 -0.135886 -0.835940 28 6 0 6.332509 -0.201133 0.706602 29 6 0 5.213761 0.258896 -1.397553 30 6 0 6.385023 0.229490 -0.627699 31 6 0 7.629993 0.635344 -1.199654 32 1 0 -1.532187 -2.011901 1.029114 33 1 0 -0.368542 1.026902 1.163400 34 1 0 -1.846955 0.412242 1.940018 35 1 0 -0.149331 -2.116111 -1.698025 36 1 0 -1.796419 -2.689612 -1.361297 37 1 0 -0.407179 -3.491272 -0.606816 38 1 0 -1.060911 1.227189 -1.329425 39 1 0 -2.812360 0.062942 -2.526416 40 1 0 -5.990993 -1.455086 0.952567 41 1 0 -5.211090 -0.316749 -3.119852 42 1 0 -3.525260 2.297399 2.292381 43 1 0 3.084629 -1.357271 3.205621 44 1 0 -2.664853 4.518210 -1.126281 45 1 0 5.105347 -0.931738 2.287799 46 1 0 3.098869 -0.115052 -1.423465 47 1 0 7.238915 -0.227674 1.301958 48 1 0 5.253794 0.591461 -2.429436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437279 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617035 4.273532 6.296783 0.000000 5 N 5.082230 3.624914 6.201676 2.933678 0.000000 6 N 2.562475 5.333391 8.719365 3.128154 4.801171 7 N 5.938638 4.748933 6.550726 2.775180 1.351247 8 N 7.163069 4.986712 6.395928 4.786429 2.190048 9 N 9.353603 12.848900 15.794986 9.548441 11.073418 10 C 3.865683 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095547 6.367923 2.392393 3.840790 12 C 3.678675 2.966419 6.387163 2.407213 1.449454 13 C 5.018526 2.372564 4.138744 2.419782 2.918587 14 C 3.914538 4.095188 6.384352 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025211 4.304428 16 C 5.229350 1.352789 3.591526 3.737957 3.479949 17 C 6.259281 3.616596 3.612733 2.746465 3.664074 18 C 2.538467 6.256527 9.976976 4.400743 5.651983 19 C 6.534990 2.334335 2.344971 4.868160 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664772 21 C 5.965223 3.828401 6.106289 4.205250 1.342482 22 C 1.712682 6.006514 10.151277 5.143892 5.872011 23 C 7.496052 3.590946 1.340439 4.994200 5.001892 24 C 3.979873 7.634906 11.136473 5.195808 6.602790 25 C 7.080399 5.384762 6.622729 4.018835 2.089812 26 C 4.705028 8.721806 12.439273 6.561683 7.726337 27 C 4.975406 8.065371 11.080714 4.916720 6.685079 28 C 6.079799 9.997390 13.544347 7.483941 8.743479 29 C 6.293330 9.428181 12.302576 6.086270 7.834819 30 C 6.767832 10.320446 13.487712 7.284340 8.796800 31 C 8.192768 11.710770 14.747762 8.509177 10.032830 32 H 2.768924 2.337456 6.070993 3.304350 4.108797 33 H 3.281933 3.894371 7.443696 2.594455 2.073030 34 H 3.417239 2.309837 6.349837 3.355151 2.059583 35 H 4.381168 4.954093 6.941219 2.530435 5.193518 36 H 4.784076 3.906936 5.449335 3.102887 5.175857 37 H 3.818341 4.601061 7.067703 3.847414 5.940174 38 H 5.212768 4.606600 6.395265 0.977250 2.438294 39 H 6.468852 4.493978 4.498285 2.323330 3.857475 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459473 42 H 5.871483 3.456313 6.131609 4.880719 2.132127 43 H 2.447494 6.816436 11.110282 6.188830 6.697118 44 H 8.014292 6.386475 7.119748 4.612986 3.131046 45 H 4.436513 8.693147 12.674528 7.056893 7.969462 46 H 4.904954 7.449211 10.160061 3.991721 6.035569 47 H 6.779533 10.853115 14.536369 8.521729 9.646698 48 H 7.116722 9.907972 12.424435 6.242484 8.143304 6 7 8 9 10 6 N 0.000000 7 N 5.080882 0.000000 8 N 6.952000 2.254707 0.000000 9 N 7.611989 10.676760 12.660493 0.000000 10 C 3.230496 2.975420 4.499768 10.382416 0.000000 11 C 2.496044 4.453128 5.942890 10.050173 1.562221 12 C 3.576088 2.428145 3.608966 10.422952 1.547223 13 C 4.672466 3.426078 4.412444 11.827496 1.535093 14 C 3.026181 5.382611 7.027510 10.100900 2.553142 15 C 1.298411 4.886944 6.492975 8.871847 2.558050 16 C 5.521871 4.314762 4.692228 12.926479 2.578010 17 C 5.501460 3.710446 4.733538 12.223983 2.548252 18 C 1.377274 5.983628 7.747543 6.865744 4.441285 19 C 6.852738 5.238437 5.244944 14.224469 3.868080 20 C 6.836807 4.739314 5.279508 13.578411 3.844315 21 C 6.047549 2.198886 1.323798 12.256787 3.604882 22 C 2.314830 6.472394 7.941184 7.775518 4.816921 23 C 7.397399 5.390798 5.497447 14.498376 4.333291 24 C 2.453698 6.695412 8.589928 5.395711 5.549984 25 C 6.389787 1.323809 1.353345 11.708149 4.126836 26 C 3.743717 7.869920 9.652217 4.833086 6.837287 27 C 2.829704 6.504051 8.578902 4.834629 5.611636 28 C 4.878239 8.727359 10.575618 3.510891 7.936240 29 C 4.214944 7.513381 9.602046 3.512208 6.903730 30 C 5.072153 8.572597 10.557382 2.592130 7.970537 31 C 6.467045 9.703285 11.692431 1.163215 9.287994 32 H 3.329221 4.968465 6.100977 10.939477 2.143844 33 H 2.953882 2.732271 4.161703 9.445728 2.160033 34 H 4.058617 3.303134 3.920168 11.106470 2.194102 35 H 2.796805 5.288853 7.173236 9.317575 2.830948 36 H 4.063815 5.509394 6.984559 11.065746 2.767571 37 H 3.259735 6.386859 7.986842 10.144148 3.502147 38 H 3.784294 1.920952 4.054827 9.713899 1.934193 39 H 5.275001 3.556065 4.966235 11.523845 2.708454 40 H 7.583886 6.074436 5.800384 15.062698 4.730982 41 H 7.579305 5.315200 5.866292 13.989914 4.713849 42 H 6.400650 3.228129 2.152204 12.865228 4.014454 43 H 3.358708 7.332372 8.683294 7.747245 5.836509 44 H 7.092489 2.103195 2.149898 11.865564 4.960895 45 H 4.107474 8.278651 9.903446 5.634070 7.128752 46 H 2.448433 5.767161 7.925088 5.654349 4.831186 47 H 5.844943 9.673971 11.445073 3.492673 8.914865 48 H 4.844082 7.654220 9.803418 3.495211 7.231025 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073252 0.000000 15 C 1.505682 2.907368 3.874774 2.487378 0.000000 16 C 3.159624 3.104287 1.395763 3.823903 4.489788 17 C 3.571330 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447953 5.911968 4.279524 2.220753 19 C 4.439679 4.407254 2.451788 4.843041 5.827833 20 C 4.745802 4.806716 2.442544 4.686086 6.173133 21 C 4.908207 2.534499 3.629886 6.126950 5.435962 22 C 3.914557 4.584133 6.196350 4.756260 2.439078 23 C 5.073100 5.090641 2.798316 5.182667 6.530476 24 C 4.940821 5.567711 7.048559 5.332431 3.584192 25 C 5.644078 3.478101 4.237806 6.573178 6.146398 26 C 6.171470 6.703840 8.343152 6.608398 4.731173 27 C 5.220691 5.820139 7.063414 5.376954 4.121371 28 C 7.362929 7.831437 9.446995 7.683560 5.978546 29 C 6.583097 7.086865 8.333313 6.649103 5.506991 30 C 7.545432 8.004231 9.448399 7.706638 6.308485 31 C 8.919913 9.326002 10.747590 9.012807 7.719117 32 H 1.094335 2.818095 2.631792 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146349 2.575289 34 H 2.766660 1.089895 2.829639 4.236562 3.126329 35 H 2.166094 4.185089 3.545835 1.090911 2.745135 36 H 2.172297 4.240450 2.699919 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782918 3.749742 39 H 3.760717 3.872408 2.130288 3.644008 4.947968 40 H 5.149925 5.091998 3.427693 5.618951 6.467339 41 H 5.629704 5.714105 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937492 6.406015 5.621940 43 H 4.948865 5.462845 7.198158 5.796420 3.499114 44 H 6.491056 4.461080 5.036189 7.287881 6.982680 45 H 6.358790 6.879200 8.610634 6.916149 4.862341 46 H 4.567013 5.222663 6.218377 4.615574 3.712669 47 H 8.302760 8.732970 10.430684 8.659029 6.875661 48 H 7.045935 7.519654 8.582949 6.977703 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644534 6.823785 0.000000 19 C 1.385258 2.783524 8.003726 0.000000 20 C 2.758916 1.391670 8.158323 2.425333 0.000000 21 C 3.771549 4.309857 6.820039 4.534120 4.997563 22 C 6.660713 7.300263 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652919 1.387217 1.386336 24 C 7.919235 7.804679 1.470268 9.270596 9.173229 25 C 4.905297 4.346995 7.245174 5.578939 5.080787 26 C 9.131359 9.162629 2.511249 10.497059 10.527950 27 C 8.120306 7.586616 2.481812 9.422033 8.958017 28 C 10.327245 10.157321 3.780532 11.685491 11.535636 29 C 9.441320 8.755230 3.761825 10.726019 10.116293 30 C 10.472342 9.980833 4.273641 11.795665 11.354928 31 C 11.817818 11.198604 5.702537 13.126724 12.563006 32 H 2.737932 3.852545 4.308252 3.967818 4.819378 33 H 4.139408 4.492946 3.621664 5.471772 5.749705 34 H 2.893094 4.124677 4.785612 4.170444 5.119591 35 H 4.558656 3.845915 4.093758 5.577874 4.996518 36 H 3.360826 3.004089 5.346321 4.142325 3.846127 37 H 4.537182 4.632409 4.297353 5.498528 5.576800 38 H 4.024717 2.906759 4.932448 5.080701 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654013 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702279 4.801589 7.094376 4.392820 5.368622 43 H 7.579189 8.339885 2.219944 8.920464 9.591683 44 H 5.792393 4.898232 7.949030 6.362539 5.538820 45 H 9.254311 9.553980 2.745192 10.622562 10.893552 46 H 7.358385 6.627590 2.668642 8.615038 7.987257 47 H 11.258206 11.187092 4.656342 12.625293 12.564218 48 H 9.781276 8.837843 4.629392 11.011235 10.165663 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073541 8.852810 0.000000 24 C 7.807979 2.539193 9.807577 0.000000 25 C 2.089958 7.664448 5.631893 7.932259 0.000000 26 C 8.857059 3.028821 11.109148 1.403415 9.055281 27 C 7.962186 3.776221 9.767652 1.402980 7.730282 28 C 9.890741 4.412160 12.213930 2.425587 9.874987 29 C 9.095104 4.958601 11.002263 2.426154 8.670705 30 C 10.003690 5.219998 12.171349 2.803583 9.704478 31 C 11.227612 6.625270 13.442001 4.232497 10.777955 32 H 4.949323 4.213000 4.839758 5.688346 6.038055 33 H 3.201250 3.825266 6.132860 4.645016 3.870572 34 H 2.647806 4.607901 5.110945 6.047205 4.137263 35 H 6.405305 4.866557 5.734304 4.896564 6.523022 36 H 6.152448 5.780683 4.321942 6.396368 6.579984 37 H 7.008547 4.632700 5.936069 5.357792 7.591883 38 H 3.678723 5.670400 5.129834 5.621451 3.142203 39 H 4.691805 7.284387 3.373665 7.428689 4.286345 40 H 5.045826 8.512331 2.162479 9.984704 6.327356 41 H 5.781863 9.438573 2.145062 9.846775 5.547308 42 H 1.081159 6.943681 5.168484 8.197907 3.149534 43 H 7.613172 1.080622 9.823963 2.948922 8.471221 44 H 3.135538 8.483212 6.223127 8.494785 1.081424 45 H 9.016645 2.732671 11.352780 2.165017 9.442270 46 H 7.353188 4.039887 8.862664 2.146716 7.013956 47 H 10.746621 5.072576 13.204201 3.408813 10.791510 48 H 9.416148 5.900275 11.155521 3.409577 8.763904 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140967 8.076901 7.520176 8.393515 33 H 5.727318 4.951697 6.827943 6.189541 7.032392 34 H 7.076063 6.504456 8.294647 7.811313 8.625082 35 H 6.233208 4.686454 7.173815 5.873134 7.024616 36 H 7.689880 6.364722 8.749183 7.605106 8.717529 37 H 6.515944 5.551649 7.614031 6.803234 7.744580 38 H 6.946681 5.273861 7.800524 6.349311 7.545182 39 H 8.816281 7.031294 9.703131 8.107487 9.392801 40 H 11.152202 10.244749 12.389576 11.576153 12.589711 41 H 11.226821 9.501251 12.161817 10.581834 11.873460 42 H 9.178204 8.513776 10.292374 9.702660 10.536452 43 H 2.922021 4.322261 4.257989 5.323008 5.301392 44 H 9.616575 8.142228 10.323961 8.960352 10.027061 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349485 3.256751 0.000000 34 H 9.985983 2.608696 1.779507 0.000000 35 H 8.266605 3.059483 4.256094 4.744455 0.000000 36 H 9.996934 2.498634 4.714382 4.530202 1.776284 37 H 9.054090 2.475975 4.852737 4.878190 1.774342 38 H 8.712000 4.034416 2.594931 3.459951 3.484896 39 H 10.541853 4.311103 4.529482 4.582908 3.539241 40 H 13.947516 4.494090 6.149526 4.651347 6.448845 41 H 13.018719 5.798430 6.603175 6.119732 5.557041 42 H 11.806625 4.913069 3.585196 2.548467 6.841002 43 H 6.636061 5.145942 4.666833 5.390125 5.922844 44 H 11.002994 6.969290 4.764968 5.189424 7.118213 45 H 4.581693 6.841630 5.921486 7.089551 6.700834 46 H 4.598290 5.573138 4.474245 6.004351 3.824974 47 H 2.675034 8.954895 7.711457 9.130698 8.194650 48 H 2.675931 8.049137 6.686459 8.339357 6.087666 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985388 4.818029 0.000000 39 H 3.156927 4.701297 2.419882 0.000000 40 H 4.946965 6.144649 6.058695 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419386 7.185853 4.509527 5.359275 4.685731 43 H 6.815900 5.592974 6.665702 8.345522 9.351616 44 H 7.263753 8.337790 3.666704 4.672425 7.145984 45 H 8.002524 6.731861 7.467799 9.319664 11.188632 46 H 5.531371 4.935398 4.371982 6.015880 9.490353 47 H 9.736084 8.529786 8.827680 10.759602 13.291316 48 H 7.849323 7.213686 6.441248 8.084032 11.919376 41 42 43 44 45 41 H 0.000000 42 H 6.242440 0.000000 43 H 10.483952 7.607973 0.000000 44 H 5.816741 4.166479 9.292104 0.000000 45 H 11.664038 9.214919 2.259818 10.086322 0.000000 46 H 8.483739 7.969097 4.792886 7.401076 4.297256 47 H 13.212228 11.100649 4.707231 11.247417 2.453508 48 H 10.526886 10.113237 6.344817 8.934346 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740137 0.0625203 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3894234025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3309 2881. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000534 -0.000002887 -0.000001923 2 9 0.000000381 -0.000001844 -0.000000396 3 9 -0.000000341 0.000001219 0.000000226 4 8 -0.000000092 0.000001295 0.000000431 5 7 -0.000000186 -0.000000449 0.000002485 6 7 0.000000012 -0.000000623 -0.000001107 7 7 0.000000241 0.000000397 0.000003064 8 7 0.000000191 -0.000000921 0.000004713 9 7 -0.000000449 0.000001860 -0.000000497 10 6 -0.000000071 0.000000002 0.000000304 11 6 0.000000116 -0.000000284 -0.000001351 12 6 0.000000197 -0.000001129 0.000001023 13 6 -0.000000169 0.000000384 0.000000133 14 6 -0.000000147 0.000000873 -0.000002346 15 6 0.000000206 -0.000000427 -0.000001396 16 6 0.000000237 -0.000000655 -0.000000014 17 6 -0.000000321 0.000001709 0.000000485 18 6 0.000000269 -0.000000960 -0.000001371 19 6 -0.000000109 -0.000000337 -0.000000211 20 6 -0.000000464 0.000001932 0.000000516 21 6 0.000000064 -0.000001535 0.000003351 22 6 0.000000499 -0.000002145 -0.000001599 23 6 0.000000041 0.000000960 0.000000339 24 6 0.000000103 -0.000000452 -0.000001224 25 6 -0.000000303 -0.000000107 0.000004437 26 6 0.000000304 -0.000001093 -0.000001517 27 6 -0.000000207 0.000000912 -0.000000807 28 6 -0.000000014 -0.000000587 -0.000001247 29 6 -0.000000272 0.000001505 -0.000000513 30 6 -0.000000095 0.000000800 -0.000000884 31 6 -0.000000027 0.000001459 -0.000000766 32 1 0.000000266 -0.000001185 -0.000001629 33 1 0.000000163 -0.000001189 0.000001191 34 1 0.000000287 -0.000001990 0.000000863 35 1 -0.000000268 0.000001693 -0.000001979 36 1 -0.000000181 0.000001302 -0.000002290 37 1 -0.000000017 0.000000561 -0.000003378 38 1 -0.000000271 0.000001404 0.000001439 39 1 -0.000000457 0.000002452 0.000000695 40 1 0.000000274 -0.000001156 -0.000000236 41 1 -0.000000570 0.000002986 0.000000740 42 1 0.000000304 -0.000002366 0.000003100 43 1 0.000000665 -0.000003152 -0.000001861 44 1 -0.000000333 0.000001025 0.000005162 45 1 0.000000451 -0.000002191 -0.000001763 46 1 -0.000000247 0.000001489 -0.000000610 47 1 0.000000276 -0.000001128 -0.000001458 48 1 -0.000000473 0.000002571 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005162 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000068 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= -3.18D-11 DEPred=-9.64D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-6.79948380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36612 0.63388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.50162 -0.00000 -0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 0.00000 -0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 -0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R47 2.65138 0.00000 0.00000 -0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 -0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 -0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 -0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 -0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 -0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 -0.00000 -0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 0.00000 -0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 -0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 -0.00000 -0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 -0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 -0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 -0.00000 -0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 -0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 -0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 0.00000 0.00000 -0.00000 0.00000 2.19251 A39 2.08303 -0.00000 -0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 -0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 -0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 -0.00000 0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 -0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 -0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 -0.00000 0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.995688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571738 2 9 0 -3.568843 -1.114869 1.743982 3 9 0 -7.012118 -1.112372 -1.424077 4 8 0 -0.871095 0.270610 -1.266944 5 7 0 -2.118245 2.042417 0.710880 6 7 0 1.546817 -1.022800 0.238437 7 7 0 -1.809858 2.736458 -0.406739 8 7 0 -3.471556 3.764277 0.718452 9 7 0 8.643703 0.965871 -1.664660 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568576 0.262967 12 6 0 -1.428081 0.804229 1.013340 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805901 -2.525826 -0.929194 15 6 0 0.475537 -1.388872 0.874221 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518008 -0.261957 -1.770235 18 6 0 2.648906 -0.973436 1.062965 19 6 0 -5.305007 -1.120568 0.183589 20 6 0 -4.850697 -0.475123 -2.109715 21 6 0 -3.110342 2.667029 1.364990 22 6 0 2.401548 -1.319450 2.369135 23 6 0 -5.723649 -0.901297 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651655 3.756996 -0.358234 26 6 0 5.123769 -0.594167 1.256825 27 6 0 4.009815 -0.135931 -0.835957 28 6 0 6.332512 -0.201113 0.706607 29 6 0 5.213780 0.258837 -1.397574 30 6 0 6.385036 0.229464 -0.627709 31 6 0 7.630009 0.635303 -1.199669 32 1 0 -1.532180 -2.011897 1.029109 33 1 0 -0.368555 1.026912 1.163418 34 1 0 -1.846967 0.412236 1.940026 35 1 0 -0.149325 -2.116087 -1.698031 36 1 0 -1.796410 -2.689596 -1.361304 37 1 0 -0.407166 -3.491255 -0.606829 38 1 0 -1.060916 1.227210 -1.329409 39 1 0 -2.812355 0.062965 -2.526413 40 1 0 -5.990989 -1.455109 0.952549 41 1 0 -5.211082 -0.316734 -3.119859 42 1 0 -3.525293 2.297374 2.292393 43 1 0 3.084629 -1.357242 3.205625 44 1 0 -2.664885 4.518217 -1.126247 45 1 0 5.105341 -0.931666 2.287819 46 1 0 3.098890 -0.115122 -1.423491 47 1 0 7.238914 -0.227628 1.301971 48 1 0 5.253820 0.591366 -2.429468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617026 4.273531 6.296785 0.000000 5 N 5.082216 3.624912 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801191 7 N 5.938623 4.748932 6.550723 2.775182 1.351247 8 N 7.163055 4.986706 6.395913 4.786428 2.190048 9 N 9.353604 12.848915 15.794990 9.548453 11.073467 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678662 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914545 4.095182 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479946 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651996 19 C 6.534989 2.334336 2.344971 4.868161 4.520836 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965210 3.828395 6.106277 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872008 23 C 7.496051 3.590946 1.340439 4.994201 5.001887 24 C 3.979873 7.634914 11.136476 5.195811 6.602815 25 C 7.080384 5.384758 6.622719 4.018835 2.089812 26 C 4.705028 8.721809 12.439274 6.561680 7.726344 27 C 4.975406 8.065387 11.080719 4.916738 6.685134 28 C 6.079799 9.997396 13.544348 7.483941 8.743496 29 C 6.293331 9.428198 12.302581 6.086289 7.834879 30 C 6.767833 10.320458 13.487716 7.284350 8.796841 31 C 8.192769 11.710784 14.747766 8.509188 10.032876 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281918 3.894370 7.443695 2.594455 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059582 35 H 4.381175 4.954088 6.941212 2.530437 5.193520 36 H 4.784081 3.906928 5.449329 3.102891 5.175854 37 H 3.818354 4.601057 7.067699 3.847416 5.940174 38 H 5.212756 4.606600 6.395265 0.977250 2.438296 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223910 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871472 3.456306 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014277 6.386471 7.119738 4.612986 3.131045 45 H 4.436513 8.693146 12.674527 7.056883 7.969448 46 H 4.904955 7.449231 10.160069 3.991751 6.035645 47 H 6.779533 10.853118 14.536369 8.521725 9.646704 48 H 7.116723 9.907992 12.424442 6.242510 8.143382 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952020 2.254707 0.000000 9 N 7.611989 10.676811 12.660561 0.000000 10 C 3.230504 2.975420 4.499765 10.382430 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576105 2.428145 3.608965 10.422987 1.547222 13 C 4.672471 3.426077 4.412437 11.827507 1.535093 14 C 3.026175 5.382613 7.027506 10.100885 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314761 4.692219 12.926491 2.578010 17 C 5.501463 3.710444 4.733528 12.223990 2.548253 18 C 1.377274 5.983638 7.747559 6.865744 4.441288 19 C 6.852741 5.238435 5.244933 14.224478 3.868080 20 C 6.836809 4.739312 5.279495 13.578416 3.844316 21 C 6.047569 2.198887 1.323797 12.256847 3.604879 22 C 2.314830 6.472388 7.941183 7.775519 4.816918 23 C 7.397401 5.390796 5.497434 14.498382 4.333290 24 C 2.453698 6.695435 8.589959 5.395712 5.549991 25 C 6.389807 1.323809 1.353345 11.708212 4.126834 26 C 3.743718 7.869924 9.652227 4.833087 6.837288 27 C 2.829703 6.504110 8.578970 4.834629 5.611655 28 C 4.878240 8.727374 10.575642 3.510892 7.936244 29 C 4.214943 7.513445 9.602122 3.512208 6.903750 30 C 5.072153 8.572639 10.557436 2.592130 7.970550 31 C 6.467045 9.703333 11.692493 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953905 2.732269 4.161703 9.445769 2.160033 34 H 4.058633 3.303134 3.920167 11.106504 2.194103 35 H 2.796799 5.288856 7.173233 9.317560 2.830948 36 H 4.063810 5.509395 6.984552 11.065733 2.767571 37 H 3.259723 6.386860 7.986838 10.144122 3.502147 38 H 3.784304 1.920954 4.054827 9.713924 1.934193 39 H 5.275004 3.556063 4.966226 11.523851 2.708455 40 H 7.583889 6.074435 5.800373 15.062708 4.730981 41 H 7.579307 5.315198 5.866279 13.989917 4.713850 42 H 6.400670 3.228130 2.152204 12.865288 4.014451 43 H 3.358708 7.332364 8.683291 7.747247 5.836505 44 H 7.092508 2.103195 2.149898 11.865632 4.960894 45 H 4.107476 8.278633 9.903431 5.634070 7.128746 46 H 2.448431 5.767244 7.925176 5.654349 4.831214 47 H 5.844943 9.673974 11.445084 3.492674 8.914866 48 H 4.844081 7.654306 9.803517 3.495211 7.231050 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159624 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073100 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567731 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171471 6.703845 8.343153 6.608402 4.731174 27 C 5.220689 5.820182 7.063427 5.376933 4.121370 28 C 7.362929 7.831450 9.446998 7.683558 5.978547 29 C 6.583096 7.086909 8.333327 6.649081 5.506990 30 C 7.545432 8.004262 9.448408 7.706626 6.308485 31 C 8.919913 9.326035 10.747601 9.012794 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796424 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879189 8.610630 6.916162 4.862343 46 H 4.567010 5.222722 6.218395 4.615540 3.712668 47 H 8.302761 8.732974 10.430684 8.659033 6.875661 48 H 7.045932 7.519710 8.582967 6.977673 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173232 25 C 4.905291 4.346988 7.245187 5.578931 5.080778 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120319 7.586625 2.481812 9.422043 8.958023 28 C 10.327250 10.157322 3.780532 11.685495 11.535636 29 C 9.441333 8.755240 3.761825 10.726030 10.116301 30 C 10.472351 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126732 12.563010 32 H 2.737933 3.852549 4.308252 3.967820 4.819382 33 H 4.139407 4.492945 3.621679 5.471771 5.749704 34 H 2.893094 4.124676 4.785625 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702269 4.801580 7.094394 4.392808 5.368611 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792387 4.898225 7.949043 6.362532 5.538811 45 H 9.254309 9.553976 2.745193 10.622561 10.893550 46 H 7.358402 6.627604 2.668642 8.615051 7.987267 47 H 11.258208 11.187090 4.656342 12.625294 12.564216 48 H 9.781293 8.837856 4.629392 11.011249 10.165672 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808008 2.539193 9.807580 0.000000 25 C 2.089958 7.664444 5.631883 7.932287 0.000000 26 C 8.857070 3.028821 11.109148 1.403415 9.055288 27 C 7.962248 3.776222 9.767659 1.402980 7.730348 28 C 9.890763 4.412160 12.213931 2.425587 9.875007 29 C 9.095172 4.958602 11.002270 2.426154 8.670779 30 C 10.003738 5.219999 12.171354 2.803583 9.704529 31 C 11.227667 6.625271 13.442007 4.232498 10.778014 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645041 3.870572 34 H 2.647805 4.607901 5.110944 6.047225 4.137262 35 H 6.405303 4.866561 5.734298 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632707 5.936066 5.357780 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691798 7.284384 3.373665 7.428690 4.286338 40 H 5.045815 8.512332 2.162479 9.984709 6.327349 41 H 5.781853 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197937 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223118 8.494813 1.081424 45 H 9.016633 2.732670 11.352778 2.165018 9.442252 46 H 7.353268 4.039889 8.862673 2.146716 7.014046 47 H 10.746632 5.072575 13.204201 3.408813 10.791517 48 H 9.416235 5.900276 11.155531 3.409577 8.764003 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727325 4.951750 6.827959 6.189595 7.032429 34 H 7.076071 6.504496 8.294661 7.811355 8.625112 35 H 6.233212 4.686431 7.173815 5.873111 7.024605 36 H 7.689883 6.364703 8.749182 7.605086 8.717519 37 H 6.515947 5.551614 7.614027 6.803198 7.744559 38 H 6.946679 5.273894 7.800528 6.349347 7.545203 39 H 8.816279 7.031302 9.703131 8.107496 9.392806 40 H 11.152204 10.244759 12.389579 11.576163 12.589718 41 H 11.226820 9.501255 12.161816 10.581839 11.873462 42 H 9.178217 8.513835 10.292398 9.702725 10.536502 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616582 8.142296 10.323981 8.960430 10.027115 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349525 3.256750 0.000000 34 H 9.986016 2.608694 1.779508 0.000000 35 H 8.266592 3.059483 4.256100 4.744456 0.000000 36 H 9.996922 2.498634 4.714384 4.530199 1.776284 37 H 9.054066 2.475975 4.852741 4.878190 1.774342 38 H 8.712023 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806681 4.913064 3.585198 2.548466 6.840999 43 H 6.636062 5.145942 4.666827 5.390123 5.922849 44 H 11.003056 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841633 5.921473 7.089543 6.700848 46 H 4.598290 5.573134 4.474318 6.004403 3.824936 47 H 2.675034 8.954896 7.711462 9.130705 8.194654 48 H 2.675931 8.049133 6.686526 8.339409 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509529 5.359268 4.685719 43 H 6.815904 5.592982 6.665693 8.345518 9.351619 44 H 7.263750 8.337789 3.666704 4.672418 7.145977 45 H 8.002536 6.731880 7.467785 9.319659 11.188632 46 H 5.531342 4.935346 4.372035 6.015893 9.490366 47 H 9.736088 8.529790 8.827677 10.759599 13.291318 48 H 7.849295 7.213637 6.441297 8.084045 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242428 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292096 0.000000 45 H 11.664035 9.214909 2.259814 10.086302 0.000000 46 H 8.483747 7.969173 4.792888 7.401168 4.297256 47 H 13.212226 11.100662 4.707229 11.247423 2.453508 48 H 10.526892 10.113320 6.344819 8.934452 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889547269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3385 2499. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000546 -0.000002597 -0.000001757 2 9 0.000000352 -0.000001880 -0.000000387 3 9 -0.000000232 0.000001222 0.000000266 4 8 -0.000000275 0.000001288 0.000000547 5 7 0.000000319 -0.000000789 0.000002230 6 7 0.000000120 -0.000000183 -0.000001205 7 7 -0.000000376 0.000000330 0.000003440 8 7 -0.000000074 -0.000000556 0.000004389 9 7 -0.000000337 0.000001909 -0.000000529 10 6 -0.000000004 0.000000119 0.000000137 11 6 0.000000089 -0.000000292 -0.000001325 12 6 0.000000105 -0.000001005 0.000001186 13 6 -0.000000057 0.000000357 0.000000190 14 6 -0.000000103 0.000000892 -0.000002303 15 6 0.000000168 -0.000000919 -0.000001429 16 6 0.000000157 -0.000000607 -0.000000055 17 6 -0.000000337 0.000001665 0.000000459 18 6 0.000000276 -0.000001034 -0.000001308 19 6 0.000000042 -0.000000358 -0.000000053 20 6 -0.000000353 0.000001978 0.000000506 21 6 0.000000267 -0.000001669 0.000003441 22 6 0.000000495 -0.000002330 -0.000001789 23 6 -0.000000194 0.000000958 0.000000200 24 6 0.000000049 -0.000000424 -0.000001233 25 6 -0.000000016 0.000000124 0.000004321 26 6 0.000000167 -0.000001172 -0.000001472 27 6 -0.000000159 0.000000919 -0.000000711 28 6 0.000000149 -0.000000609 -0.000001162 29 6 -0.000000421 0.000001542 -0.000000677 30 6 -0.000000194 0.000000769 -0.000000825 31 6 -0.000000025 0.000001465 -0.000000782 32 1 0.000000240 -0.000001106 -0.000001658 33 1 0.000000166 -0.000001222 0.000001194 34 1 0.000000353 -0.000002047 0.000000868 35 1 -0.000000246 0.000001693 -0.000002029 36 1 -0.000000182 0.000001300 -0.000002298 37 1 -0.000000008 0.000000570 -0.000003359 38 1 -0.000000260 0.000001228 0.000001525 39 1 -0.000000474 0.000002442 0.000000680 40 1 0.000000211 -0.000001149 -0.000000261 41 1 -0.000000563 0.000002978 0.000000746 42 1 0.000000304 -0.000002461 0.000003173 43 1 0.000000608 -0.000003174 -0.000001871 44 1 -0.000000356 0.000001053 0.000005163 45 1 0.000000466 -0.000002200 -0.000001805 46 1 -0.000000238 0.000001517 -0.000000595 47 1 0.000000280 -0.000001142 -0.000001481 48 1 -0.000000445 0.000002603 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005163 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000044 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 2.41D-11 DEPred=-2.00D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.38534768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55855 0.44145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 -0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.481268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718972 2.571739 2 9 0 -3.568842 -1.114865 1.743985 3 9 0 -7.012120 -1.112371 -1.424072 4 8 0 -0.871095 0.270604 -1.266946 5 7 0 -2.118240 2.042417 0.710874 6 7 0 1.546816 -1.022801 0.238439 7 7 0 -1.809853 2.736455 -0.406748 8 7 0 -3.471546 3.764281 0.718442 9 7 0 8.643698 0.965887 -1.664655 10 6 0 -1.558201 -0.216472 -0.142144 11 6 0 -0.888705 -1.568579 0.262969 12 6 0 -1.428079 0.804229 1.013336 13 6 0 -3.036806 -0.461681 -0.473976 14 6 0 -0.805903 -2.525831 -0.929190 15 6 0 0.475536 -1.388875 0.874223 16 6 0 -3.968699 -0.894937 0.470491 17 6 0 -3.518008 -0.261962 -1.770235 18 6 0 2.648905 -0.973439 1.062966 19 6 0 -5.305007 -1.120565 0.183593 20 6 0 -4.850698 -0.475127 -2.109713 21 6 0 -3.110335 2.667034 1.364983 22 6 0 2.401548 -1.319456 2.369135 23 6 0 -5.723650 -0.901297 -1.120642 24 6 0 3.943668 -0.566211 0.497774 25 6 0 -2.651646 3.756995 -0.358245 26 6 0 5.123771 -0.594184 1.256820 27 6 0 4.009809 -0.135911 -0.835950 28 6 0 6.332512 -0.201126 0.706603 29 6 0 5.213773 0.258861 -1.397566 30 6 0 6.385033 0.229471 -0.627706 31 6 0 7.630004 0.635315 -1.199665 32 1 0 -1.532182 -2.011898 1.029113 33 1 0 -0.368552 1.026910 1.163413 34 1 0 -1.846965 0.412239 1.940024 35 1 0 -0.149327 -2.116095 -1.698027 36 1 0 -1.796413 -2.689601 -1.361300 37 1 0 -0.407170 -3.491260 -0.606823 38 1 0 -1.060914 1.227204 -1.329414 39 1 0 -2.812356 0.062957 -2.526414 40 1 0 -5.990990 -1.455103 0.952555 41 1 0 -5.211084 -0.316740 -3.119857 42 1 0 -3.525285 2.297382 2.292387 43 1 0 3.084629 -1.357248 3.205625 44 1 0 -2.664876 4.518214 -1.126260 45 1 0 5.105345 -0.931701 2.287809 46 1 0 3.098882 -0.115090 -1.423479 47 1 0 7.238917 -0.227654 1.301963 48 1 0 5.253810 0.591407 -2.429455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617028 4.273531 6.296785 0.000000 5 N 5.082221 3.624913 6.201673 2.933678 0.000000 6 N 2.562475 5.333395 8.719366 3.128158 4.801186 7 N 5.938628 4.748932 6.550724 2.775181 1.351247 8 N 7.163060 4.986709 6.395917 4.786428 2.190048 9 N 9.353604 12.848910 15.794989 9.548449 11.073453 10 C 3.865678 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678667 2.966418 6.387161 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918585 14 C 3.914543 4.095183 6.384349 2.817513 5.028015 15 C 1.750721 4.145910 7.837321 3.025209 4.304431 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256531 9.976977 4.400742 5.651993 19 C 6.534990 2.334336 2.344971 4.868161 4.520837 20 C 7.403647 4.111375 2.355404 4.135651 4.664769 21 C 5.965215 3.828398 6.106280 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143886 5.872010 23 C 7.496052 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634912 11.136475 5.195810 6.602808 25 C 7.080388 5.384759 6.622721 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561682 7.726347 27 C 4.975406 8.065381 11.080717 4.916730 6.685115 28 C 6.079799 9.997395 13.544348 7.483942 8.743495 29 C 6.293330 9.428192 12.302579 6.086281 7.834858 30 C 6.767833 10.320455 13.487714 7.284346 8.796829 31 C 8.192769 11.710780 14.747764 8.509184 10.032863 32 H 2.768924 2.337455 6.070995 3.304351 4.108797 33 H 3.281923 3.894370 7.443695 2.594455 2.073030 34 H 3.417233 2.309835 6.349835 3.355151 2.059583 35 H 4.381173 4.954089 6.941213 2.530436 5.193519 36 H 4.784080 3.906929 5.449330 3.102890 5.175855 37 H 3.818350 4.601057 7.067700 3.847415 5.940174 38 H 5.212760 4.606600 6.395266 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755393 5.459470 42 H 5.871477 3.456309 6.131598 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188824 6.697115 44 H 8.014282 6.386473 7.119741 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056887 7.969460 46 H 4.904954 7.449223 10.160065 3.991738 6.035615 47 H 6.779533 10.853119 14.536370 8.521728 9.646709 48 H 7.116723 9.907984 12.424439 6.242499 8.143353 6 7 8 9 10 6 N 0.000000 7 N 5.080895 0.000000 8 N 6.952015 2.254707 0.000000 9 N 7.611990 10.676795 12.660541 0.000000 10 C 3.230502 2.975420 4.499766 10.382426 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576101 2.428145 3.608965 10.422978 1.547222 13 C 4.672470 3.426077 4.412439 11.827503 1.535093 14 C 3.026176 5.382612 7.027507 10.100890 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521875 4.314762 4.692222 12.926487 2.578010 17 C 5.501463 3.710444 4.733530 12.223987 2.548253 18 C 1.377274 5.983635 7.747556 6.865744 4.441288 19 C 6.852740 5.238436 5.244937 14.224475 3.868080 20 C 6.836808 4.739313 5.279498 13.578414 3.844316 21 C 6.047564 2.198887 1.323798 12.256830 3.604880 22 C 2.314830 6.472390 7.941184 7.775519 4.816919 23 C 7.397401 5.390797 5.497437 14.498380 4.333290 24 C 2.453697 6.695428 8.589951 5.395712 5.549989 25 C 6.389801 1.323809 1.353345 11.708194 4.126834 26 C 3.743717 7.869927 9.652230 4.833087 6.837289 27 C 2.829703 6.504088 8.578946 4.834629 5.611648 28 C 4.878239 8.727373 10.575640 3.510892 7.936244 29 C 4.214943 7.513422 9.602095 3.512208 6.903743 30 C 5.072153 8.572627 10.557421 2.592131 7.970546 31 C 6.467045 9.703319 11.692475 1.163215 9.288004 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953900 2.732270 4.161703 9.445759 2.160033 34 H 4.058630 3.303134 3.920167 11.106496 2.194103 35 H 2.796800 5.288855 7.173234 9.317565 2.830948 36 H 4.063812 5.509395 6.984554 11.065737 2.767571 37 H 3.259726 6.386860 7.986839 10.144130 3.502147 38 H 3.784301 1.920953 4.054827 9.713916 1.934193 39 H 5.275003 3.556063 4.966228 11.523849 2.708455 40 H 7.583888 6.074436 5.800377 15.062705 4.730981 41 H 7.579307 5.315198 5.866282 13.989916 4.713850 42 H 6.400666 3.228130 2.152204 12.865272 4.014452 43 H 3.358708 7.332366 8.683293 7.747246 5.836506 44 H 7.092503 2.103195 2.149898 11.865612 4.960894 45 H 4.107475 8.278645 9.903446 5.634071 7.128750 46 H 2.448432 5.767211 7.925141 5.654349 4.831203 47 H 5.844943 9.673979 11.445089 3.492674 8.914867 48 H 4.844081 7.654273 9.803480 3.495211 7.231041 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823899 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447962 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843036 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629881 6.126947 5.435965 22 C 3.914558 4.584132 6.196350 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940820 5.567726 7.048563 5.332426 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703848 8.343154 6.608399 4.731173 27 C 5.220690 5.820167 7.063422 5.376941 4.121370 28 C 7.362929 7.831449 9.446998 7.683557 5.978546 29 C 6.583096 7.086894 8.333322 6.649089 5.506991 30 C 7.545432 8.004254 9.448405 7.706630 6.308485 31 C 8.919913 9.326026 10.747598 9.012798 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146352 2.575292 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442558 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760718 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618946 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937487 6.406012 5.621944 43 H 4.948865 5.462842 7.198157 5.796423 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358792 6.879198 8.610633 6.916155 4.862342 46 H 4.567011 5.222699 6.218387 4.615554 3.712668 47 H 8.302760 8.732978 10.430686 8.659029 6.875661 48 H 7.045933 7.519690 8.582959 6.977685 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823786 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771543 4.309850 6.820051 4.534112 4.997554 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919240 7.804681 1.470268 9.270600 9.173231 25 C 4.905293 4.346989 7.245184 5.578934 5.080780 26 C 9.131362 9.162630 2.511249 10.497062 10.527951 27 C 8.120314 7.586621 2.481812 9.422039 8.958020 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441328 8.755236 3.761825 10.726025 10.116297 30 C 10.472349 9.980837 4.273642 11.795670 11.354930 31 C 11.817825 11.198609 5.702537 13.126730 12.563009 32 H 2.737932 3.852548 4.308252 3.967819 4.819381 33 H 4.139407 4.492945 3.621676 5.471771 5.749704 34 H 2.893093 4.124676 4.785623 4.170443 5.119590 35 H 4.558651 3.845912 4.093757 5.577868 4.996514 36 H 3.360819 3.004089 5.346319 4.142319 3.846125 37 H 4.537179 4.632409 4.297349 5.498524 5.576798 38 H 4.024718 2.906760 4.932450 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702272 4.801582 7.094391 4.392811 5.368613 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792389 4.898226 7.949040 6.362534 5.538813 45 H 9.254311 9.553978 2.745192 10.622563 10.893551 46 H 7.358395 6.627597 2.668642 8.615046 7.987262 47 H 11.258209 11.187092 4.656342 12.625295 12.564218 48 H 9.781286 8.837850 4.629392 11.011243 10.165668 21 22 23 24 25 21 C 0.000000 22 C 6.876138 0.000000 23 C 5.073533 8.852810 0.000000 24 C 7.808001 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631886 7.932279 0.000000 26 C 8.857072 3.028821 11.109148 1.403415 9.055291 27 C 7.962227 3.776221 9.767655 1.402980 7.730324 28 C 9.890761 4.412160 12.213931 2.425587 9.875005 29 C 9.095149 4.958601 11.002267 2.426154 8.670753 30 C 10.003725 5.219998 12.171352 2.803583 9.704514 31 C 11.227652 6.625271 13.442005 4.232498 10.777996 32 H 4.949321 4.213000 4.839761 5.688345 6.038053 33 H 3.201251 3.825265 6.132859 4.645035 3.870572 34 H 2.647805 4.607903 5.110943 6.047221 4.137262 35 H 6.405304 4.866560 5.734299 4.896559 6.523021 36 H 6.152442 5.780685 4.321937 6.396364 6.579980 37 H 7.008545 4.632705 5.936066 5.357783 7.591881 38 H 3.678724 5.670395 5.129835 5.621458 3.142203 39 H 4.691799 7.284385 3.373665 7.428690 4.286339 40 H 5.045818 8.512332 2.162479 9.984708 6.327351 41 H 5.781855 9.438572 2.145062 9.846775 5.547300 42 H 1.081159 6.943685 5.168474 8.197930 3.149533 43 H 7.613172 1.080622 9.823964 2.948922 8.471216 44 H 3.135537 8.483209 6.223121 8.494805 1.081424 45 H 9.016646 2.732670 11.352780 2.165017 9.442266 46 H 7.353237 4.039888 8.862669 2.146716 7.014010 47 H 10.746636 5.072575 13.204202 3.408813 10.791522 48 H 9.416204 5.900276 11.155527 3.409577 8.763966 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809072 6.140965 8.076901 7.520174 8.393514 33 H 5.727328 4.951732 6.827958 6.189578 7.032420 34 H 7.076073 6.504483 8.294661 7.811341 8.625104 35 H 6.233209 4.686440 7.173813 5.873120 7.024608 36 H 7.689881 6.364710 8.749180 7.605094 8.717522 37 H 6.515943 5.551627 7.614025 6.803211 7.744565 38 H 6.946681 5.273881 7.800528 6.349333 7.545196 39 H 8.816281 7.031298 9.703131 8.107492 9.392804 40 H 11.152204 10.244755 12.389579 11.576159 12.589716 41 H 11.226821 9.501253 12.161817 10.581836 11.873461 42 H 9.178220 8.513815 10.292397 9.702704 10.536489 43 H 2.922020 4.322261 4.257989 5.323009 5.301393 44 H 9.616585 8.142271 10.323979 8.960402 10.027099 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349514 3.256750 0.000000 34 H 9.986008 2.608695 1.779508 0.000000 35 H 8.266596 3.059483 4.256099 4.744456 0.000000 36 H 9.996926 2.498634 4.714384 4.530199 1.776284 37 H 9.054073 2.475975 4.852740 4.878191 1.774342 38 H 8.712016 4.034417 2.594931 3.459951 3.484898 39 H 10.541857 4.311106 4.529482 4.582908 3.539239 40 H 13.947522 4.494091 6.149525 4.651344 6.448839 41 H 13.018721 5.798433 6.603175 6.119731 5.557037 42 H 11.806666 4.913066 3.585198 2.548467 6.841000 43 H 6.636062 5.145942 4.666829 5.390126 5.922848 44 H 11.003038 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841631 5.921485 7.089552 6.700840 46 H 4.598290 5.573135 4.474290 6.004384 3.824952 47 H 2.675034 8.954895 7.711466 9.130708 8.194651 48 H 2.675932 8.049134 6.686503 8.339391 6.087646 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946957 6.144644 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776334 2.500048 4.299844 42 H 6.419379 7.185850 4.509529 5.359269 4.685722 43 H 6.815903 5.592980 6.665695 8.345519 9.351618 44 H 7.263750 8.337789 3.666703 4.672418 7.145979 45 H 8.002529 6.731869 7.467792 9.319661 11.188633 46 H 5.531355 4.935367 4.372013 6.015887 9.490360 47 H 9.736084 8.529785 8.827681 10.759601 13.291319 48 H 7.849306 7.213656 6.441278 8.084039 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242430 0.000000 43 H 10.483952 7.607976 0.000000 44 H 5.816733 4.166479 9.292098 0.000000 45 H 11.664037 9.214922 2.259816 10.086317 0.000000 46 H 8.483743 7.969145 4.792887 7.401131 4.297256 47 H 13.212228 11.100666 4.707230 11.247428 2.453508 48 H 10.526889 10.113291 6.344818 8.934412 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3890744983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3538 234. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000518 -0.000002598 -0.000001763 2 9 0.000000352 -0.000001884 -0.000000380 3 9 -0.000000240 0.000001219 0.000000256 4 8 -0.000000234 0.000001209 0.000000527 5 7 -0.000000010 -0.000000796 0.000002670 6 7 0.000000021 -0.000000232 -0.000001217 7 7 -0.000000073 0.000000317 0.000003134 8 7 0.000000086 -0.000000969 0.000004572 9 7 -0.000000345 0.000001894 -0.000000527 10 6 -0.000000036 0.000000055 0.000000162 11 6 0.000000099 -0.000000324 -0.000001319 12 6 0.000000176 -0.000001114 0.000001152 13 6 -0.000000086 0.000000378 0.000000207 14 6 -0.000000103 0.000000896 -0.000002304 15 6 0.000000234 -0.000000875 -0.000001448 16 6 0.000000114 -0.000000597 -0.000000105 17 6 -0.000000311 0.000001667 0.000000486 18 6 0.000000232 -0.000001016 -0.000001415 19 6 0.000000069 -0.000000352 -0.000000078 20 6 -0.000000375 0.000001977 0.000000501 21 6 0.000000160 -0.000001439 0.000003328 22 6 0.000000453 -0.000002356 -0.000001658 23 6 -0.000000163 0.000000943 0.000000284 24 6 0.000000126 -0.000000413 -0.000001207 25 6 -0.000000261 0.000000382 0.000004371 26 6 0.000000274 -0.000001135 -0.000001466 27 6 -0.000000142 0.000000937 -0.000000801 28 6 0.000000131 -0.000000550 -0.000001313 29 6 -0.000000231 0.000001533 -0.000000604 30 6 -0.000000121 0.000000781 -0.000000846 31 6 -0.000000261 0.000001398 -0.000000676 32 1 0.000000252 -0.000001098 -0.000001668 33 1 0.000000201 -0.000001200 0.000001195 34 1 0.000000352 -0.000002026 0.000000839 35 1 -0.000000252 0.000001688 -0.000002022 36 1 -0.000000173 0.000001303 -0.000002292 37 1 -0.000000015 0.000000587 -0.000003363 38 1 -0.000000291 0.000001310 0.000001529 39 1 -0.000000466 0.000002456 0.000000666 40 1 0.000000228 -0.000001149 -0.000000274 41 1 -0.000000570 0.000002986 0.000000727 42 1 0.000000396 -0.000002416 0.000002999 43 1 0.000000645 -0.000003170 -0.000001835 44 1 -0.000000323 0.000001040 0.000005136 45 1 0.000000448 -0.000002180 -0.000001790 46 1 -0.000000264 0.000001494 -0.000000606 47 1 0.000000240 -0.000001127 -0.000001482 48 1 -0.000000463 0.000002566 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001399 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 0.000000019 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= -1.05D-11 DEPred=-6.48D-12 R= 1.61D+00 Trust test= 1.61D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-5.35611671D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 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2.10643 A59 2.25367 0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 -0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 -0.00000 0.00000 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3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.91718 -0.00000 0.00000 -0.00000 -0.00000 -0.91719 D31 1.25163 0.00000 0.00000 -0.00000 -0.00000 1.25162 D32 -2.98316 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D33 -2.98740 -0.00000 0.00000 -0.00000 -0.00000 -2.98741 D34 -0.81859 -0.00000 0.00000 -0.00000 -0.00000 -0.81860 D35 1.22980 -0.00000 0.00000 -0.00000 -0.00000 1.22980 D36 1.17901 -0.00000 0.00000 -0.00000 -0.00000 1.17901 D37 -2.93536 0.00000 0.00000 -0.00000 -0.00000 -2.93537 D38 -0.88697 -0.00000 0.00000 -0.00000 -0.00000 -0.88697 D39 1.15990 0.00000 0.00000 0.00000 0.00000 1.15990 D40 -0.92469 -0.00000 0.00000 0.00000 0.00000 -0.92469 D41 -3.02466 0.00000 0.00000 0.00000 0.00000 -3.02466 D42 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D43 1.12601 0.00000 0.00000 0.00000 0.00000 1.12601 D44 -0.97396 0.00000 0.00000 0.00000 0.00000 -0.97396 D45 -0.96682 0.00000 0.00000 0.00000 0.00000 -0.96682 D46 -3.05141 0.00000 0.00000 0.00000 0.00000 -3.05141 D47 1.13180 0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 -0.00000 0.00000 -0.00000 -0.00000 -3.09521 D49 0.05236 -0.00000 0.00000 -0.00000 -0.00000 0.05236 D50 1.12805 -0.00000 0.00000 -0.00000 -0.00000 1.12805 D51 -2.00756 -0.00000 0.00000 -0.00000 -0.00000 -2.00756 D52 -0.98448 0.00000 0.00000 -0.00000 -0.00000 -0.98448 D53 2.16309 0.00000 0.00000 -0.00000 -0.00000 2.16309 D54 1.12694 -0.00000 0.00000 -0.00000 -0.00000 1.12694 D55 -0.97573 -0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 -0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93478 -0.00000 0.00000 -0.00001 -0.00001 1.93476 D64 -1.23769 -0.00000 0.00000 -0.00002 -0.00002 -1.23771 D65 -2.16756 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0.00000 -0.00000 -0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D88 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05425 -0.00000 0.00000 -0.00003 -0.00003 -3.05428 D90 0.08793 -0.00000 0.00000 -0.00003 -0.00003 0.08790 D91 0.09131 -0.00000 0.00000 -0.00003 -0.00003 0.09128 D92 -3.04970 -0.00000 0.00000 -0.00003 -0.00003 -3.04974 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 0.00000 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0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.798324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718948 2.571739 2 9 0 -3.568843 -1.114879 1.743976 3 9 0 -7.012113 -1.112378 -1.424088 4 8 0 -0.871094 0.270625 -1.266937 5 7 0 -2.118257 2.042417 0.710893 6 7 0 1.546822 -1.022797 0.238436 7 7 0 -1.809871 2.736465 -0.406723 8 7 0 -3.471580 3.764268 0.718467 9 7 0 8.643716 0.965837 -1.664671 10 6 0 -1.558202 -0.216463 -0.142140 11 6 0 -0.888701 -1.568569 0.262965 12 6 0 -1.428089 0.804231 1.013348 13 6 0 -3.036805 -0.461676 -0.473978 14 6 0 -0.805895 -2.525814 -0.929200 15 6 0 0.475540 -1.388863 0.874220 16 6 0 -3.968698 -0.894944 0.470484 17 6 0 -3.518005 -0.261949 -1.770236 18 6 0 2.648910 -0.973429 1.062964 19 6 0 -5.305004 -1.120577 0.183580 20 6 0 -4.850693 -0.475118 -2.109719 21 6 0 -3.110362 2.667019 1.365001 22 6 0 2.401549 -1.319434 2.369136 23 6 0 -5.723645 -0.901300 -1.120654 24 6 0 3.943675 -0.566211 0.497771 25 6 0 -2.651675 3.756997 -0.358216 26 6 0 5.123770 -0.594145 1.256830 27 6 0 4.009826 -0.135962 -0.835969 28 6 0 6.332514 -0.201099 0.706610 29 6 0 5.213793 0.258797 -1.397588 30 6 0 6.385045 0.229446 -0.627716 31 6 0 7.630019 0.635276 -1.199678 32 1 0 -1.532176 -2.011895 1.029106 33 1 0 -0.368564 1.026918 1.163429 34 1 0 -1.846975 0.412233 1.940032 35 1 0 -0.149321 -2.116070 -1.698035 36 1 0 -1.796404 -2.689585 -1.361310 37 1 0 -0.407157 -3.491243 -0.606839 38 1 0 -1.060919 1.227225 -1.329398 39 1 0 -2.812353 0.062980 -2.526411 40 1 0 -5.990987 -1.455124 0.952538 41 1 0 -5.211078 -0.316724 -3.119863 42 1 0 -3.525313 2.297357 2.292401 43 1 0 3.084628 -1.357223 3.205627 44 1 0 -2.664907 4.518222 -1.126226 45 1 0 5.105337 -0.931618 2.287833 46 1 0 3.098905 -0.115169 -1.423508 47 1 0 7.238913 -0.227597 1.301981 48 1 0 5.253837 0.591303 -2.429489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617019 4.273531 6.296786 0.000000 5 N 5.082207 3.624911 6.201669 2.933679 0.000000 6 N 2.562474 5.333400 8.719368 3.128163 4.801204 7 N 5.938613 4.748931 6.550722 2.775183 1.351247 8 N 7.163045 4.986703 6.395904 4.786428 2.190048 9 N 9.353605 12.848924 15.794994 9.548462 11.073499 10 C 3.865670 2.899528 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678653 2.966417 6.387160 2.407213 1.449454 13 C 5.018520 2.372564 4.138744 2.419783 2.918583 14 C 3.914550 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025207 4.304433 16 C 5.229346 1.352789 3.591526 3.737958 3.479945 17 C 6.259276 3.616596 3.612733 2.746467 3.664068 18 C 2.538467 6.256535 9.976979 4.400743 5.652005 19 C 6.534989 2.334336 2.344971 4.868162 4.520834 20 C 7.403645 4.111375 2.355404 4.135652 4.664765 21 C 5.965201 3.828392 6.106270 4.205249 1.342482 22 C 1.712683 6.006517 10.151279 5.143880 5.872007 23 C 7.496050 3.590946 1.340439 4.994202 5.001885 24 C 3.979873 7.634919 11.136478 5.195815 6.602831 25 C 7.080374 5.384755 6.622712 4.018834 2.089811 26 C 4.705028 8.721811 12.439274 6.561678 7.726349 27 C 4.975407 8.065397 11.080723 4.916750 6.685172 28 C 6.079799 9.997400 13.544349 7.483942 8.743508 29 C 6.293331 9.428208 12.302586 6.086301 7.834919 30 C 6.767833 10.320466 13.487718 7.284357 8.796868 31 C 8.192770 11.710792 14.747769 8.509197 10.032907 32 H 2.768925 2.337454 6.070998 3.304351 4.108795 33 H 3.281908 3.894370 7.443694 2.594454 2.073030 34 H 3.417220 2.309835 6.349834 3.355151 2.059582 35 H 4.381179 4.954085 6.941207 2.530438 5.193520 36 H 4.784085 3.906922 5.449325 3.102894 5.175853 37 H 3.818363 4.601053 7.067697 3.847417 5.940174 38 H 5.212749 4.606600 6.395265 0.977250 2.438297 39 H 6.468846 4.493978 4.498285 2.323333 3.857470 40 H 6.936273 2.570782 2.609316 5.841025 5.223908 41 H 8.359243 5.195278 2.598547 4.755394 5.459466 42 H 5.871464 3.456302 6.131587 4.880718 2.132128 43 H 2.447494 6.816439 11.110284 6.188817 6.697110 44 H 8.014267 6.386469 7.119731 4.612986 3.131044 45 H 4.436514 8.693144 12.674527 7.056876 7.969438 46 H 4.904955 7.449244 10.160074 3.991772 6.035696 47 H 6.779534 10.853120 14.536369 8.521724 9.646708 48 H 7.116723 9.908005 12.424448 6.242528 8.143434 6 7 8 9 10 6 N 0.000000 7 N 5.080912 0.000000 8 N 6.952034 2.254708 0.000000 9 N 7.611989 10.676845 12.660606 0.000000 10 C 3.230509 2.975420 4.499764 10.382440 0.000000 11 C 2.496044 4.453129 5.942886 10.050172 1.562221 12 C 3.576117 2.428145 3.608965 10.423010 1.547222 13 C 4.672475 3.426076 4.412432 11.827514 1.535093 14 C 3.026170 5.382614 7.027504 10.100875 2.553142 15 C 1.298411 4.886947 6.492978 8.871847 2.558050 16 C 5.521879 4.314761 4.692214 12.926498 2.578009 17 C 5.501466 3.710442 4.733521 12.223995 2.548253 18 C 1.377274 5.983646 7.747570 6.865744 4.441291 19 C 6.852743 5.238434 5.244926 14.224484 3.868080 20 C 6.836810 4.739310 5.279487 13.578420 3.844316 21 C 6.047582 2.198887 1.323797 12.256886 3.604877 22 C 2.314830 6.472385 7.941182 7.775520 4.816916 23 C 7.397403 5.390795 5.497425 14.498386 4.333290 24 C 2.453697 6.695451 8.589980 5.395712 5.549997 25 C 6.389819 1.323809 1.353345 11.708255 4.126833 26 C 3.743719 7.869926 9.652234 4.833087 6.837288 27 C 2.829702 6.504150 8.579015 4.834629 5.611668 28 C 4.878240 8.727384 10.575658 3.510892 7.936247 29 C 4.214942 7.513488 9.602172 3.512208 6.903763 30 C 5.072153 8.572667 10.557473 2.592130 7.970558 31 C 6.467045 9.703365 11.692535 1.163215 9.288017 32 H 3.329219 4.968465 6.100971 10.939474 2.143845 33 H 2.953921 2.732269 4.161704 9.445796 2.160034 34 H 4.058644 3.303133 3.920166 11.106527 2.194103 35 H 2.796795 5.288857 7.173232 9.317551 2.830947 36 H 4.063807 5.509396 6.984547 11.065724 2.767571 37 H 3.259716 6.386861 7.986836 10.144105 3.502147 38 H 3.784311 1.920955 4.054827 9.713942 1.934194 39 H 5.275006 3.556062 4.966220 11.523856 2.708455 40 H 7.583891 6.074434 5.800366 15.062714 4.730981 41 H 7.579308 5.315196 5.866270 13.989920 4.713850 42 H 6.400684 3.228131 2.152204 12.865327 4.014450 43 H 3.358708 7.332358 8.683289 7.747249 5.836502 44 H 7.092521 2.103195 2.149897 11.865678 4.960893 45 H 4.107478 8.278621 9.903421 5.634070 7.128743 46 H 2.448430 5.767300 7.925235 5.654349 4.831233 47 H 5.844944 9.673976 11.445091 3.492675 8.914866 48 H 4.844080 7.654363 9.803583 3.495211 7.231068 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073247 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823895 4.489789 17 C 3.571332 3.640444 1.397044 3.631524 4.920517 18 C 3.675442 4.447972 5.911973 4.279520 2.220753 19 C 4.439678 4.407252 2.451788 4.843032 5.827834 20 C 4.745804 4.806714 2.442544 4.686083 6.173134 21 C 4.908204 2.534498 3.629875 6.126944 5.435967 22 C 3.914558 4.584129 6.196348 4.756266 2.439079 23 C 5.073099 5.090638 2.798316 5.182660 6.530477 24 C 4.940821 5.567744 7.048568 5.332420 3.584192 25 C 5.644076 3.478099 4.237797 6.573175 6.146401 26 C 6.171472 6.703849 8.343154 6.608404 4.731174 27 C 5.220688 5.820211 7.063436 5.376919 4.121370 28 C 7.362930 7.831458 9.447001 7.683558 5.978547 29 C 6.583095 7.086939 8.333337 6.649067 5.506990 30 C 7.545432 8.004282 9.448414 7.706618 6.308485 31 C 8.919913 9.326058 10.747608 9.012785 7.719117 32 H 1.094335 2.818093 2.631796 2.150943 2.107861 33 H 2.796056 1.093026 3.466485 4.146355 2.575296 34 H 2.766661 1.089895 2.829638 4.236562 3.126335 35 H 2.166094 4.185093 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699913 1.093000 3.442558 37 H 2.164513 4.703020 4.013847 1.093143 2.718950 38 H 3.222071 2.408775 2.736467 3.782921 3.749740 39 H 3.760720 3.872406 2.130288 3.644010 4.947967 40 H 5.149923 5.091996 3.427693 5.618940 6.467340 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874675 3.937481 6.406007 5.621947 43 H 4.948865 5.462837 7.198155 5.796427 3.499115 44 H 6.491054 4.461079 5.036181 7.287879 6.982682 45 H 6.358795 6.879181 8.610628 6.916171 4.862344 46 H 4.567008 5.222761 6.218408 4.615518 3.712667 47 H 8.302762 8.732977 10.430685 8.659036 6.875662 48 H 7.045930 7.519748 8.582979 6.977653 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823787 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771536 4.309843 6.820065 4.534104 4.997545 22 C 6.660714 7.300260 1.373678 8.012937 8.565514 23 C 2.368881 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804685 1.470268 9.270604 9.173233 25 C 4.905288 4.346982 7.245197 5.578927 5.080772 26 C 9.131363 9.162629 2.511249 10.497063 10.527950 27 C 8.120327 7.586631 2.481812 9.422049 8.958028 28 C 10.327252 10.157323 3.780532 11.685497 11.535637 29 C 9.441342 8.755247 3.761825 10.726037 10.116306 30 C 10.472358 9.980843 4.273642 11.795678 11.354935 31 C 11.817836 11.198616 5.702538 13.126738 12.563014 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139406 4.492944 3.621689 5.471771 5.749703 34 H 2.893093 4.124676 4.785633 4.170443 5.119589 35 H 4.558647 3.845908 4.093756 5.577863 4.996509 36 H 3.360813 3.004089 5.346318 4.142312 3.846123 37 H 4.537176 4.632408 4.297345 5.498520 5.576797 38 H 4.024717 2.906759 4.932454 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702264 4.801575 7.094405 4.392800 5.368604 43 H 7.579190 8.339881 2.219944 8.920466 9.591681 44 H 5.792384 4.898220 7.949052 6.362527 5.538805 45 H 9.254307 9.553974 2.745193 10.622560 10.893548 46 H 7.358414 6.627614 2.668642 8.615060 7.987274 47 H 11.258209 11.187090 4.656342 12.625295 12.564216 48 H 9.781305 8.837866 4.629392 11.011258 10.165679 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073523 8.852810 0.000000 24 C 7.808027 2.539194 9.807582 0.000000 25 C 2.089958 7.664442 5.631878 7.932306 0.000000 26 C 8.857077 3.028821 11.109149 1.403415 9.055293 27 C 7.962289 3.776223 9.767664 1.402980 7.730392 28 C 9.890778 4.412160 12.213933 2.425587 9.875020 29 C 9.095218 4.958603 11.002276 2.426154 8.670829 30 C 10.003771 5.219999 12.171358 2.803583 9.704563 31 C 11.227704 6.625272 13.442011 4.232498 10.778053 32 H 4.949317 4.213000 4.839763 5.688344 6.038051 33 H 3.201252 3.825261 6.132858 4.645058 3.870572 34 H 2.647804 4.607901 5.110943 6.047238 4.137261 35 H 6.405302 4.866564 5.734294 4.896554 6.523021 36 H 6.152436 5.780688 4.321932 6.396359 6.579978 37 H 7.008542 4.632711 5.936064 5.357771 7.591880 38 H 3.678724 5.670389 5.129835 5.621469 3.142204 39 H 4.691793 7.284382 3.373665 7.428692 4.286333 40 H 5.045809 8.512333 2.162479 9.984712 6.327344 41 H 5.781846 9.438571 2.145062 9.846777 5.547291 42 H 1.081159 6.943685 5.168463 8.197957 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471210 44 H 3.135537 8.483204 6.223112 8.494832 1.081424 45 H 9.016624 2.732669 11.352777 2.165018 9.442241 46 H 7.353322 4.039890 8.862681 2.146716 7.014106 47 H 10.746639 5.072575 13.204201 3.408813 10.791522 48 H 9.416293 5.900277 11.155538 3.409577 8.764069 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428915 32 H 6.809074 6.140962 8.076901 7.520172 8.393512 33 H 5.727329 4.951786 6.827969 6.189631 7.032453 34 H 7.076075 6.504522 8.294670 7.811382 8.625131 35 H 6.233215 4.686416 7.173815 5.873096 7.024597 36 H 7.689886 6.364691 8.749181 7.605073 8.717512 37 H 6.515949 5.551590 7.614024 6.803173 7.744544 38 H 6.946678 5.273918 7.800532 6.349371 7.545217 39 H 8.816279 7.031309 9.703131 8.107503 9.392810 40 H 11.152206 10.244765 12.389582 11.576170 12.589724 41 H 11.226820 9.501259 12.161817 10.581843 11.873465 42 H 9.178226 8.513875 10.292414 9.702769 10.536534 43 H 2.922019 4.322264 4.257989 5.323011 5.301395 44 H 9.616587 8.142342 10.323995 8.960483 10.027151 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349551 3.256750 0.000000 34 H 9.986037 2.608693 1.779508 0.000000 35 H 8.266583 3.059483 4.256103 4.744457 0.000000 36 H 9.996914 2.498633 4.714386 4.530197 1.776284 37 H 9.054050 2.475975 4.852743 4.878191 1.774342 38 H 8.712040 4.034417 2.594931 3.459952 3.484899 39 H 10.541863 4.311109 4.529481 4.582908 3.539238 40 H 13.947531 4.494091 6.149524 4.651344 6.448833 41 H 13.018725 5.798437 6.603173 6.119730 5.557034 42 H 11.806717 4.913061 3.585200 2.548466 6.840997 43 H 6.636064 5.145942 4.666824 5.390122 5.922852 44 H 11.003099 6.969287 4.764967 5.189422 7.118214 45 H 4.581693 6.841634 5.921465 7.089537 6.700858 46 H 4.598290 5.573131 4.474366 6.004438 3.824910 47 H 2.675034 8.954896 7.711466 9.130709 8.194658 48 H 2.675932 8.049130 6.686570 8.339443 6.087611 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818032 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946950 6.144639 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419371 7.185846 4.509529 5.359263 4.685712 43 H 6.815907 5.592987 6.665688 8.345515 9.351619 44 H 7.263749 8.337789 3.666704 4.672413 7.145973 45 H 8.002545 6.731894 7.467776 9.319656 11.188631 46 H 5.531323 4.935310 4.372072 6.015904 9.490374 47 H 9.736090 8.529792 8.827676 10.759598 13.291319 48 H 7.849276 7.213604 6.441331 8.084055 11.919398 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816724 4.166479 9.292092 0.000000 45 H 11.664034 9.214902 2.259811 10.086290 0.000000 46 H 8.483752 7.969224 4.792890 7.401231 4.297257 47 H 13.212226 11.100671 4.707229 11.247428 2.453507 48 H 10.526898 10.113375 6.344821 8.934523 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740147 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886195651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3400 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3385 2815. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000545 -0.000002390 -0.000001678 2 9 0.000000338 -0.000001907 -0.000000357 3 9 -0.000000159 0.000001223 0.000000291 4 8 -0.000000360 0.000001240 0.000000595 5 7 0.000000423 -0.000000985 0.000002310 6 7 0.000000154 0.000000086 -0.000001330 7 7 -0.000000609 0.000000305 0.000003482 8 7 -0.000000224 -0.000000547 0.000004346 9 7 -0.000000186 0.000001949 -0.000000591 10 6 0.000000015 0.000000174 0.000000062 11 6 0.000000071 -0.000000314 -0.000001330 12 6 0.000000100 -0.000000983 0.000001298 13 6 0.000000002 0.000000348 0.000000203 14 6 -0.000000067 0.000000912 -0.000002293 15 6 0.000000166 -0.000001237 -0.000001397 16 6 0.000000069 -0.000000570 -0.000000118 17 6 -0.000000327 0.000001637 0.000000465 18 6 0.000000226 -0.000001079 -0.000001310 19 6 0.000000157 -0.000000374 0.000000051 20 6 -0.000000292 0.000002006 0.000000502 21 6 0.000000355 -0.000001646 0.000003443 22 6 0.000000467 -0.000002479 -0.000001804 23 6 -0.000000343 0.000000951 0.000000136 24 6 0.000000074 -0.000000391 -0.000001219 25 6 0.000000136 0.000000349 0.000004233 26 6 0.000000217 -0.000001193 -0.000001409 27 6 -0.000000090 0.000000957 -0.000000780 28 6 0.000000269 -0.000000511 -0.000001391 29 6 -0.000000204 0.000001560 -0.000000644 30 6 -0.000000054 0.000000818 -0.000000888 31 6 -0.000000602 0.000001292 -0.000000521 32 1 0.000000227 -0.000001050 -0.000001669 33 1 0.000000181 -0.000001236 0.000001195 34 1 0.000000398 -0.000002070 0.000000846 35 1 -0.000000244 0.000001686 -0.000002048 36 1 -0.000000174 0.000001303 -0.000002297 37 1 -0.000000007 0.000000583 -0.000003344 38 1 -0.000000263 0.000001168 0.000001578 39 1 -0.000000486 0.000002442 0.000000667 40 1 0.000000172 -0.000001146 -0.000000287 41 1 -0.000000563 0.000002978 0.000000739 42 1 0.000000347 -0.000002497 0.000003125 43 1 0.000000588 -0.000003186 -0.000001869 44 1 -0.000000360 0.000001076 0.000005141 45 1 0.000000450 -0.000002204 -0.000001820 46 1 -0.000000269 0.000001521 -0.000000586 47 1 0.000000210 -0.000001157 -0.000001494 48 1 -0.000000475 0.000002589 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000066 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= -2.09D-11 DEPred=-4.80D-12 R= 4.36D+00 Trust test= 4.36D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.90682088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24288 0.75712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61776 0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 -0.00000 0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 -0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 R36 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04309 0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 -0.00000 0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 -0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 -0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 -0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 -0.00000 -0.00000 0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 -0.00000 0.00000 1.90498 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 -0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 -0.00000 0.00000 -0.00000 1.90772 A14 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 -0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 -0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 -0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 -0.00000 0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 -0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 -0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 0.00000 -0.00000 0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 -0.00000 0.00000 1.89654 A35 1.89106 0.00000 -0.00000 -0.00000 -0.00000 1.89106 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.085188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718967 2.571739 2 9 0 -3.568843 -1.114868 1.743983 3 9 0 -7.012119 -1.112372 -1.424075 4 8 0 -0.871095 0.270608 -1.266945 5 7 0 -2.118243 2.042417 0.710878 6 7 0 1.546817 -1.022800 0.238438 7 7 0 -1.809856 2.736457 -0.406743 8 7 0 -3.471553 3.764278 0.718448 9 7 0 8.643702 0.965877 -1.664658 10 6 0 -1.558202 -0.216470 -0.142143 11 6 0 -0.888704 -1.568577 0.262968 12 6 0 -1.428081 0.804229 1.013338 13 6 0 -3.036806 -0.461680 -0.473976 14 6 0 -0.805901 -2.525827 -0.929193 15 6 0 0.475537 -1.388873 0.874222 16 6 0 -3.968699 -0.894938 0.470490 17 6 0 -3.518008 -0.261959 -1.770235 18 6 0 2.648906 -0.973437 1.062965 19 6 0 -5.305007 -1.120567 0.183591 20 6 0 -4.850697 -0.475125 -2.109714 21 6 0 -3.110339 2.667031 1.364987 22 6 0 2.401548 -1.319452 2.369135 23 6 0 -5.723649 -0.901297 -1.120644 24 6 0 3.943669 -0.566211 0.497774 25 6 0 -2.651652 3.756996 -0.358238 26 6 0 5.123770 -0.594174 1.256823 27 6 0 4.009813 -0.135923 -0.835954 28 6 0 6.332512 -0.201118 0.706605 29 6 0 5.213778 0.258846 -1.397571 30 6 0 6.385035 0.229466 -0.627708 31 6 0 7.630007 0.635307 -1.199667 32 1 0 -1.532181 -2.011897 1.029111 33 1 0 -0.368554 1.026911 1.163416 34 1 0 -1.846966 0.412238 1.940025 35 1 0 -0.149326 -2.116089 -1.698029 36 1 0 -1.796411 -2.689598 -1.361303 37 1 0 -0.407167 -3.491256 -0.606827 38 1 0 -1.060915 1.227208 -1.329410 39 1 0 -2.812356 0.062962 -2.526413 40 1 0 -5.990989 -1.455107 0.952551 41 1 0 -5.211083 -0.316736 -3.119858 42 1 0 -3.525290 2.297377 2.292390 43 1 0 3.084629 -1.357244 3.205625 44 1 0 -2.664882 4.518216 -1.126253 45 1 0 5.105343 -0.931680 2.287815 46 1 0 3.098887 -0.115109 -1.423486 47 1 0 7.238915 -0.227639 1.301968 48 1 0 5.253816 0.591382 -2.429463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617027 4.273531 6.296785 0.000000 5 N 5.082218 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333396 8.719366 3.128159 4.801189 7 N 5.938625 4.748932 6.550724 2.775181 1.351247 8 N 7.163056 4.986708 6.395915 4.786428 2.190048 9 N 9.353604 12.848913 15.794990 9.548452 11.073462 10 C 3.865676 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678663 2.966418 6.387161 2.407213 1.449454 13 C 5.018523 2.372564 4.138744 2.419782 2.918585 14 C 3.914544 4.095183 6.384348 2.817513 5.028015 15 C 1.750722 4.145910 7.837321 3.025209 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664071 18 C 2.538467 6.256532 9.976977 4.400743 5.651995 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965211 3.828397 6.106279 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143885 5.872009 23 C 7.496051 3.590946 1.340439 4.994201 5.001888 24 C 3.979873 7.634913 11.136476 5.195811 6.602813 25 C 7.080385 5.384758 6.622720 4.018834 2.089812 26 C 4.705028 8.721809 12.439274 6.561681 7.726346 27 C 4.975406 8.065385 11.080718 4.916735 6.685127 28 C 6.079799 9.997396 13.544348 7.483942 8.743497 29 C 6.293331 9.428195 12.302581 6.086286 7.834871 30 C 6.767833 10.320457 13.487715 7.284349 8.796837 31 C 8.192769 11.710782 14.747766 8.509187 10.032872 32 H 2.768924 2.337455 6.070995 3.304351 4.108796 33 H 3.281919 3.894370 7.443695 2.594455 2.073030 34 H 3.417230 2.309836 6.349835 3.355151 2.059583 35 H 4.381174 4.954088 6.941212 2.530436 5.193519 36 H 4.784081 3.906928 5.449329 3.102891 5.175855 37 H 3.818353 4.601057 7.067699 3.847415 5.940174 38 H 5.212757 4.606600 6.395265 0.977250 2.438295 39 H 6.468849 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871473 3.456308 6.131597 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188823 6.697114 44 H 8.014279 6.386472 7.119739 4.612986 3.131045 45 H 4.436513 8.693147 12.674528 7.056885 7.969453 46 H 4.904954 7.449228 10.160068 3.991747 6.035634 47 H 6.779533 10.853118 14.536369 8.521727 9.646707 48 H 7.116723 9.907989 12.424441 6.242506 8.143371 6 7 8 9 10 6 N 0.000000 7 N 5.080898 0.000000 8 N 6.952018 2.254707 0.000000 9 N 7.611989 10.676806 12.660554 0.000000 10 C 3.230503 2.975420 4.499766 10.382429 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576104 2.428145 3.608965 10.422984 1.547222 13 C 4.672471 3.426077 4.412437 11.827506 1.535093 14 C 3.026175 5.382613 7.027507 10.100886 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521875 4.314762 4.692221 12.926490 2.578010 17 C 5.501463 3.710444 4.733528 12.223989 2.548253 18 C 1.377274 5.983638 7.747558 6.865744 4.441288 19 C 6.852741 5.238436 5.244935 14.224477 3.868080 20 C 6.836809 4.739312 5.279496 13.578415 3.844316 21 C 6.047567 2.198887 1.323798 12.256841 3.604879 22 C 2.314830 6.472389 7.941183 7.775519 4.816919 23 C 7.397401 5.390797 5.497435 14.498381 4.333290 24 C 2.453697 6.695433 8.589957 5.395712 5.549991 25 C 6.389805 1.323809 1.353345 11.708206 4.126834 26 C 3.743718 7.869925 9.652229 4.833087 6.837288 27 C 2.829703 6.504102 8.578961 4.834629 5.611653 28 C 4.878240 8.727374 10.575642 3.510892 7.936245 29 C 4.214943 7.513437 9.602112 3.512208 6.903747 30 C 5.072153 8.572635 10.557431 2.592130 7.970548 31 C 6.467045 9.703328 11.692487 1.163215 9.288006 32 H 3.329220 4.968465 6.100974 10.939475 2.143845 33 H 2.953904 2.732270 4.161703 9.445766 2.160033 34 H 4.058632 3.303134 3.920167 11.106501 2.194103 35 H 2.796800 5.288855 7.173233 9.317562 2.830948 36 H 4.063811 5.509395 6.984553 11.065734 2.767571 37 H 3.259724 6.386860 7.986839 10.144124 3.502147 38 H 3.784303 1.920953 4.054827 9.713922 1.934193 39 H 5.275004 3.556063 4.966227 11.523851 2.708455 40 H 7.583889 6.074435 5.800375 15.062707 4.730981 41 H 7.579307 5.315198 5.866280 13.989917 4.713850 42 H 6.400669 3.228130 2.152204 12.865282 4.014451 43 H 3.358708 7.332365 8.683292 7.747247 5.836505 44 H 7.092506 2.103195 2.149898 11.865625 4.960894 45 H 4.107476 8.278638 9.903438 5.634070 7.128748 46 H 2.448432 5.767231 7.925163 5.654349 4.831210 47 H 5.844943 9.673977 11.445087 3.492674 8.914867 48 H 4.844081 7.654294 9.803503 3.495211 7.231047 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907371 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489788 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447964 5.911971 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827833 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908206 2.534498 3.629880 6.126947 5.435965 22 C 3.914558 4.584131 6.196349 4.756263 2.439079 23 C 5.073099 5.090640 2.798316 5.182663 6.530477 24 C 4.940821 5.567729 7.048564 5.332425 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171471 6.703847 8.343154 6.608400 4.731173 27 C 5.220689 5.820177 7.063426 5.376936 4.121370 28 C 7.362929 7.831450 9.446999 7.683558 5.978547 29 C 6.583096 7.086904 8.333325 6.649084 5.506991 30 C 7.545432 8.004259 9.448407 7.706627 6.308485 31 C 8.919913 9.326032 10.747600 9.012795 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796054 1.093026 3.466485 4.146352 2.575293 34 H 2.766661 1.089895 2.829638 4.236562 3.126333 35 H 2.166094 4.185091 3.545831 1.090911 2.745136 36 H 2.172297 4.240450 2.699916 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618945 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937486 6.406011 5.621944 43 H 4.948865 5.462841 7.198157 5.796424 3.499115 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358793 6.879193 8.610631 6.916159 4.862343 46 H 4.567010 5.222713 6.218393 4.615546 3.712668 47 H 8.302761 8.732976 10.430685 8.659031 6.875661 48 H 7.045932 7.519703 8.582964 6.977677 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771542 4.309849 6.820054 4.534111 4.997553 22 C 6.660714 7.300262 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919241 7.804682 1.470268 9.270601 9.173231 25 C 4.905292 4.346988 7.245186 5.578933 5.080779 26 C 9.131362 9.162629 2.511249 10.497061 10.527950 27 C 8.120317 7.586624 2.481812 9.422041 8.958022 28 C 10.327250 10.157322 3.780532 11.685494 11.535636 29 C 9.441332 8.755238 3.761825 10.726028 10.116300 30 C 10.472351 9.980838 4.273642 11.795672 11.354931 31 C 11.817828 11.198610 5.702537 13.126731 12.563010 32 H 2.737932 3.852548 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621678 5.471771 5.749704 34 H 2.893094 4.124676 4.785624 4.170443 5.119590 35 H 4.558651 3.845911 4.093757 5.577867 4.996513 36 H 3.360818 3.004089 5.346319 4.142318 3.846124 37 H 4.537178 4.632409 4.297348 5.498524 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702271 4.801581 7.094393 4.392809 5.368612 43 H 7.579190 8.339883 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949042 6.362533 5.538812 45 H 9.254310 9.553977 2.745193 10.622562 10.893550 46 H 7.358400 6.627601 2.668642 8.615049 7.987265 47 H 11.258208 11.187091 4.656342 12.625295 12.564217 48 H 9.781291 8.837854 4.629392 11.011247 10.165671 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073531 8.852810 0.000000 24 C 7.808006 2.539193 9.807579 0.000000 25 C 2.089958 7.664445 5.631885 7.932284 0.000000 26 C 8.857071 3.028821 11.109148 1.403415 9.055290 27 C 7.962240 3.776222 9.767658 1.402980 7.730339 28 C 9.890763 4.412160 12.213932 2.425587 9.875007 29 C 9.095164 4.958602 11.002269 2.426154 8.670770 30 C 10.003734 5.219998 12.171354 2.803583 9.704524 31 C 11.227662 6.625271 13.442006 4.232498 10.778008 32 H 4.949320 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825264 6.132859 4.645039 3.870572 34 H 2.647805 4.607902 5.110944 6.047224 4.137262 35 H 6.405303 4.866561 5.734298 4.896559 6.523021 36 H 6.152441 5.780686 4.321936 6.396363 6.579980 37 H 7.008544 4.632706 5.936066 5.357780 7.591881 38 H 3.678724 5.670394 5.129835 5.621461 3.142204 39 H 4.691798 7.284384 3.373665 7.428691 4.286338 40 H 5.045817 8.512332 2.162479 9.984709 6.327350 41 H 5.781853 9.438572 2.145062 9.846776 5.547299 42 H 1.081159 6.943684 5.168473 8.197935 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471215 44 H 3.135537 8.483208 6.223119 8.494811 1.081424 45 H 9.016638 2.732670 11.352779 2.165018 9.442259 46 H 7.353257 4.039889 8.862672 2.146716 7.014032 47 H 10.746635 5.072575 13.204202 3.408813 10.791520 48 H 9.416224 5.900276 11.155530 3.409577 8.763989 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520174 8.393513 33 H 5.727326 4.951744 6.827959 6.189589 7.032426 34 H 7.076072 6.504491 8.294661 7.811350 8.625109 35 H 6.233211 4.686434 7.173814 5.873114 7.024606 36 H 7.689882 6.364706 8.749181 7.605089 8.717520 37 H 6.515945 5.551618 7.614026 6.803202 7.744560 38 H 6.946680 5.273890 7.800529 6.349342 7.545201 39 H 8.816280 7.031301 9.703131 8.107495 9.392806 40 H 11.152204 10.244757 12.389579 11.576162 12.589718 41 H 11.226820 9.501255 12.161817 10.581838 11.873462 42 H 9.178219 8.513828 10.292398 9.702717 10.536497 43 H 2.922020 4.322262 4.257989 5.323009 5.301393 44 H 9.616584 8.142287 10.323982 8.960420 10.027110 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349521 3.256750 0.000000 34 H 9.986013 2.608694 1.779508 0.000000 35 H 8.266593 3.059483 4.256099 4.744456 0.000000 36 H 9.996923 2.498634 4.714384 4.530199 1.776284 37 H 9.054068 2.475975 4.852740 4.878191 1.774342 38 H 8.712021 4.034417 2.594931 3.459951 3.484898 39 H 10.541858 4.311107 4.529482 4.582908 3.539239 40 H 13.947524 4.494091 6.149525 4.651345 6.448838 41 H 13.018722 5.798434 6.603174 6.119731 5.557037 42 H 11.806676 4.913065 3.585198 2.548467 6.840999 43 H 6.636062 5.145942 4.666828 5.390124 5.922849 44 H 11.003050 6.969289 4.764967 5.189422 7.118213 45 H 4.581693 6.841632 5.921478 7.089547 6.700845 46 H 4.598290 5.573134 4.474307 6.004396 3.824942 47 H 2.675034 8.954896 7.711465 9.130707 8.194653 48 H 2.675932 8.049133 6.686517 8.339402 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818030 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946956 6.144643 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419378 7.185849 4.509528 5.359268 4.685721 43 H 6.815904 5.592981 6.665694 8.345518 9.351618 44 H 7.263750 8.337789 3.666704 4.672418 7.145978 45 H 8.002533 6.731875 7.467788 9.319660 11.188632 46 H 5.531347 4.935354 4.372027 6.015891 9.490364 47 H 9.736086 8.529787 8.827679 10.759600 13.291318 48 H 7.849299 7.213644 6.441291 8.084043 11.919387 41 42 43 44 45 41 H 0.000000 42 H 6.242429 0.000000 43 H 10.483951 7.607975 0.000000 44 H 5.816731 4.166479 9.292097 0.000000 45 H 11.664036 9.214915 2.259815 10.086309 0.000000 46 H 8.483745 7.969162 4.792888 7.401154 4.297256 47 H 13.212227 11.100665 4.707230 11.247426 2.453508 48 H 10.526891 10.113309 6.344819 8.934437 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889859878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2529 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1475 489. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000510 -0.000002599 -0.000001796 2 9 0.000000355 -0.000001880 -0.000000381 3 9 -0.000000236 0.000001221 0.000000260 4 8 -0.000000219 0.000001212 0.000000514 5 7 -0.000000036 -0.000000821 0.000002710 6 7 0.000000037 -0.000000244 -0.000001227 7 7 -0.000000027 0.000000332 0.000003065 8 7 0.000000099 -0.000000986 0.000004576 9 7 -0.000000341 0.000001893 -0.000000533 10 6 -0.000000027 0.000000056 0.000000163 11 6 0.000000099 -0.000000316 -0.000001316 12 6 0.000000195 -0.000001122 0.000001151 13 6 -0.000000086 0.000000376 0.000000195 14 6 -0.000000099 0.000000895 -0.000002314 15 6 0.000000228 -0.000000870 -0.000001407 16 6 0.000000099 -0.000000608 -0.000000087 17 6 -0.000000309 0.000001671 0.000000483 18 6 0.000000206 -0.000001010 -0.000001425 19 6 0.000000083 -0.000000352 -0.000000061 20 6 -0.000000387 0.000001973 0.000000501 21 6 0.000000140 -0.000001382 0.000003299 22 6 0.000000470 -0.000002354 -0.000001641 23 6 -0.000000175 0.000000945 0.000000259 24 6 0.000000127 -0.000000411 -0.000001202 25 6 -0.000000286 0.000000365 0.000004423 26 6 0.000000292 -0.000001138 -0.000001444 27 6 -0.000000152 0.000000941 -0.000000830 28 6 0.000000131 -0.000000539 -0.000001327 29 6 -0.000000210 0.000001528 -0.000000591 30 6 -0.000000099 0.000000795 -0.000000870 31 6 -0.000000288 0.000001388 -0.000000657 32 1 0.000000252 -0.000001100 -0.000001661 33 1 0.000000200 -0.000001198 0.000001194 34 1 0.000000346 -0.000002023 0.000000840 35 1 -0.000000257 0.000001687 -0.000002016 36 1 -0.000000173 0.000001303 -0.000002294 37 1 -0.000000016 0.000000584 -0.000003361 38 1 -0.000000287 0.000001320 0.000001522 39 1 -0.000000464 0.000002457 0.000000669 40 1 0.000000221 -0.000001151 -0.000000276 41 1 -0.000000569 0.000002986 0.000000728 42 1 0.000000388 -0.000002425 0.000003014 43 1 0.000000647 -0.000003170 -0.000001838 44 1 -0.000000317 0.000001028 0.000005138 45 1 0.000000441 -0.000002182 -0.000001788 46 1 -0.000000268 0.000001492 -0.000000601 47 1 0.000000237 -0.000001129 -0.000001475 48 1 -0.000000473 0.000002564 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005138 RMS 0.000001399 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 0.000000022 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 2.41D-11 DEPred=-2.09D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-7.37950337D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72695 0.27305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 -0.00000 0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 -0.00000 0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 -0.00000 0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 -0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 0.00000 2.95217 R17 2.92383 0.00000 -0.00000 0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 -0.00000 -0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 -0.00000 0.00000 -0.00000 2.06152 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 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D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.007567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718964 2.571738 2 9 0 -3.568843 -1.114870 1.743981 3 9 0 -7.012118 -1.112373 -1.424078 4 8 0 -0.871095 0.270611 -1.266943 5 7 0 -2.118245 2.042417 0.710881 6 7 0 1.546818 -1.022799 0.238437 7 7 0 -1.809859 2.736459 -0.406738 8 7 0 -3.471557 3.764276 0.718453 9 7 0 8.643704 0.965869 -1.664661 10 6 0 -1.558202 -0.216469 -0.142143 11 6 0 -0.888704 -1.568576 0.262967 12 6 0 -1.428082 0.804229 1.013341 13 6 0 -3.036805 -0.461679 -0.473977 14 6 0 -0.805900 -2.525825 -0.929195 15 6 0 0.475537 -1.388871 0.874221 16 6 0 -3.968699 -0.894939 0.470489 17 6 0 -3.518007 -0.261957 -1.770235 18 6 0 2.648907 -0.973436 1.062965 19 6 0 -5.305006 -1.120569 0.183588 20 6 0 -4.850696 -0.475123 -2.109715 21 6 0 -3.110343 2.667028 1.364991 22 6 0 2.401548 -1.319449 2.369135 23 6 0 -5.723648 -0.901297 -1.120646 24 6 0 3.943670 -0.566211 0.497773 25 6 0 -2.651656 3.756996 -0.358233 26 6 0 5.123769 -0.594165 1.256825 27 6 0 4.009816 -0.135933 -0.835958 28 6 0 6.332512 -0.201112 0.706607 29 6 0 5.213781 0.258834 -1.397575 30 6 0 6.385037 0.229462 -0.627710 31 6 0 7.630009 0.635301 -1.199670 32 1 0 -1.532180 -2.011897 1.029109 33 1 0 -0.368556 1.026912 1.163419 34 1 0 -1.846968 0.412236 1.940027 35 1 0 -0.149325 -2.116085 -1.698031 36 1 0 -1.796410 -2.689595 -1.361305 37 1 0 -0.407165 -3.491253 -0.606830 38 1 0 -1.060916 1.227211 -1.329408 39 1 0 -2.812355 0.062966 -2.526413 40 1 0 -5.990989 -1.455110 0.952548 41 1 0 -5.211082 -0.316733 -3.119859 42 1 0 -3.525294 2.297373 2.292393 43 1 0 3.084629 -1.357241 3.205625 44 1 0 -2.664886 4.518218 -1.126246 45 1 0 5.105341 -0.931663 2.287820 46 1 0 3.098891 -0.115126 -1.423492 47 1 0 7.238914 -0.227625 1.301972 48 1 0 5.253821 0.591362 -2.429470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617025 4.273531 6.296785 0.000000 5 N 5.082215 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128159 4.801191 7 N 5.938622 4.748932 6.550724 2.775182 1.351247 8 N 7.163054 4.986707 6.395913 4.786428 2.190048 9 N 9.353604 12.848915 15.794990 9.548453 11.073469 10 C 3.865675 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095545 6.367923 2.392393 3.840790 12 C 3.678661 2.966418 6.387161 2.407213 1.449454 13 C 5.018522 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095182 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229348 1.352789 3.591526 3.737957 3.479947 17 C 6.259278 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976977 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403646 4.111375 2.355404 4.135651 4.664768 21 C 5.965209 3.828396 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872008 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634914 11.136476 5.195812 6.602816 25 C 7.080383 5.384758 6.622719 4.018834 2.089812 26 C 4.705028 8.721810 12.439274 6.561680 7.726344 27 C 4.975406 8.065387 11.080719 4.916738 6.685137 28 C 6.079799 9.997396 13.544348 7.483941 8.743497 29 C 6.293331 9.428198 12.302581 6.086289 7.834882 30 C 6.767833 10.320459 13.487716 7.284350 8.796842 31 C 8.192769 11.710784 14.747766 8.509189 10.032878 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281917 3.894370 7.443695 2.594454 2.073030 34 H 3.417228 2.309836 6.349835 3.355151 2.059583 35 H 4.381175 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906927 5.449328 3.102891 5.175855 37 H 3.818355 4.601056 7.067699 3.847416 5.940174 38 H 5.212755 4.606600 6.395265 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857472 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459469 42 H 5.871471 3.456306 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188822 6.697113 44 H 8.014276 6.386472 7.119738 4.612986 3.131045 45 H 4.436514 8.693146 12.674527 7.056882 7.969447 46 H 4.904955 7.449232 10.160069 3.991753 6.035649 47 H 6.779533 10.853118 14.536369 8.521725 9.646704 48 H 7.116723 9.907993 12.424442 6.242511 8.143385 6 7 8 9 10 6 N 0.000000 7 N 5.080900 0.000000 8 N 6.952021 2.254707 0.000000 9 N 7.611989 10.676813 12.660564 0.000000 10 C 3.230504 2.975420 4.499765 10.382431 0.000000 11 C 2.496044 4.453128 5.942887 10.050172 1.562221 12 C 3.576106 2.428145 3.608965 10.422989 1.547222 13 C 4.672471 3.426077 4.412436 11.827507 1.535093 14 C 3.026174 5.382613 7.027506 10.100884 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692220 12.926491 2.578010 17 C 5.501463 3.710444 4.733527 12.223990 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244934 14.224478 3.868080 20 C 6.836809 4.739312 5.279494 13.578416 3.844316 21 C 6.047570 2.198887 1.323798 12.256850 3.604879 22 C 2.314830 6.472388 7.941183 7.775519 4.816918 23 C 7.397401 5.390797 5.497434 14.498382 4.333290 24 C 2.453698 6.695436 8.589960 5.395712 5.549992 25 C 6.389807 1.323809 1.353345 11.708215 4.126834 26 C 3.743718 7.869923 9.652227 4.833087 6.837288 27 C 2.829703 6.504112 8.578973 4.834629 5.611656 28 C 4.878240 8.727374 10.575643 3.510892 7.936245 29 C 4.214943 7.513448 9.602125 3.512208 6.903751 30 C 5.072153 8.572641 10.557439 2.592130 7.970550 31 C 6.467045 9.703335 11.692496 1.163215 9.288008 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953906 2.732269 4.161703 9.445771 2.160033 34 H 4.058634 3.303134 3.920167 11.106506 2.194103 35 H 2.796799 5.288856 7.173233 9.317560 2.830947 36 H 4.063810 5.509396 6.984552 11.065732 2.767571 37 H 3.259723 6.386860 7.986838 10.144120 3.502147 38 H 3.784304 1.920953 4.054827 9.713925 1.934193 39 H 5.275004 3.556063 4.966225 11.523851 2.708455 40 H 7.583889 6.074435 5.800374 15.062708 4.730981 41 H 7.579307 5.315198 5.866278 13.989917 4.713850 42 H 6.400671 3.228130 2.152204 12.865290 4.014451 43 H 3.358708 7.332363 8.683291 7.747247 5.836505 44 H 7.092508 2.103195 2.149898 11.865635 4.960894 45 H 4.107476 8.278631 9.903431 5.634070 7.128746 46 H 2.448431 5.767248 7.925180 5.654349 4.831215 47 H 5.844943 9.673973 11.445085 3.492674 8.914866 48 H 4.844080 7.654309 9.803521 3.495211 7.231052 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823898 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843035 5.827834 20 C 4.745803 4.806715 2.442544 4.686084 6.173133 21 C 4.908205 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584131 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567732 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171471 6.703846 8.343153 6.608402 4.731174 27 C 5.220689 5.820184 7.063428 5.376932 4.121370 28 C 7.362929 7.831450 9.446999 7.683558 5.978547 29 C 6.583095 7.086912 8.333328 6.649080 5.506990 30 C 7.545432 8.004263 9.448408 7.706625 6.308485 31 C 8.919913 9.326037 10.747601 9.012793 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146352 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126333 35 H 2.166094 4.185091 3.545830 1.090911 2.745136 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621944 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358793 6.879188 8.610630 6.916163 4.862343 46 H 4.567009 5.222725 6.218396 4.615539 3.712668 47 H 8.302761 8.732974 10.430684 8.659033 6.875662 48 H 7.045932 7.519713 8.582968 6.977671 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771541 4.309848 6.820055 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804682 1.470268 9.270601 9.173231 25 C 4.905291 4.346987 7.245188 5.578932 5.080778 26 C 9.131361 9.162629 2.511249 10.497061 10.527950 27 C 8.120319 7.586625 2.481812 9.422043 8.958023 28 C 10.327250 10.157322 3.780532 11.685495 11.535636 29 C 9.441334 8.755240 3.761825 10.726030 10.116301 30 C 10.472352 9.980839 4.273642 11.795673 11.354932 31 C 11.817829 11.198611 5.702537 13.126733 12.563010 32 H 2.737933 3.852549 4.308252 3.967819 4.819382 33 H 4.139407 4.492945 3.621679 5.471772 5.749704 34 H 2.893094 4.124676 4.785625 4.170444 5.119590 35 H 4.558650 3.845910 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142317 3.846124 37 H 4.537178 4.632409 4.297348 5.498523 5.576798 38 H 4.024717 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654016 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801580 7.094395 4.392808 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792388 4.898225 7.949044 6.362532 5.538811 45 H 9.254309 9.553976 2.745193 10.622561 10.893549 46 H 7.358403 6.627604 2.668642 8.615052 7.987267 47 H 11.258208 11.187090 4.656342 12.625294 12.564216 48 H 9.781294 8.837857 4.629392 11.011249 10.165673 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808009 2.539193 9.807580 0.000000 25 C 2.089958 7.664444 5.631884 7.932288 0.000000 26 C 8.857070 3.028821 11.109148 1.403415 9.055288 27 C 7.962251 3.776222 9.767659 1.402980 7.730351 28 C 9.890764 4.412160 12.213931 2.425587 9.875007 29 C 9.095176 4.958602 11.002271 2.426154 8.670782 30 C 10.003741 5.219999 12.171354 2.803583 9.704531 31 C 11.227670 6.625271 13.442007 4.232498 10.778016 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201251 3.825263 6.132859 4.645043 3.870572 34 H 2.647805 4.607901 5.110944 6.047226 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152440 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632707 5.936066 5.357779 7.591881 38 H 3.678724 5.670393 5.129835 5.621462 3.142204 39 H 4.691797 7.284384 3.373665 7.428691 4.286337 40 H 5.045816 8.512332 2.162479 9.984709 6.327349 41 H 5.781852 9.438572 2.145062 9.846776 5.547298 42 H 1.081159 6.943684 5.168471 8.197939 3.149533 43 H 7.613170 1.080622 9.823963 2.948922 8.471214 44 H 3.135537 8.483207 6.223119 8.494814 1.081424 45 H 9.016632 2.732670 11.352778 2.165018 9.442251 46 H 7.353272 4.039889 8.862674 2.146716 7.014050 47 H 10.746632 5.072575 13.204201 3.408813 10.791517 48 H 9.416239 5.900276 11.155531 3.409577 8.764007 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809073 6.140964 8.076901 7.520173 8.393513 33 H 5.727325 4.951753 6.827960 6.189598 7.032431 34 H 7.076071 6.504498 8.294662 7.811357 8.625113 35 H 6.233213 4.686430 7.173815 5.873110 7.024604 36 H 7.689884 6.364702 8.749182 7.605085 8.717518 37 H 6.515947 5.551612 7.614026 6.803195 7.744557 38 H 6.946678 5.273896 7.800528 6.349348 7.545203 39 H 8.816279 7.031303 9.703131 8.107496 9.392806 40 H 11.152204 10.244759 12.389580 11.576163 12.589719 41 H 11.226820 9.501255 12.161816 10.581839 11.873462 42 H 9.178218 8.513838 10.292399 9.702729 10.536504 43 H 2.922020 4.322263 4.257989 5.323010 5.301394 44 H 9.616581 8.142299 10.323981 8.960433 10.027116 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349526 3.256750 0.000000 34 H 9.986017 2.608694 1.779508 0.000000 35 H 8.266591 3.059483 4.256100 4.744456 0.000000 36 H 9.996921 2.498634 4.714384 4.530199 1.776284 37 H 9.054064 2.475975 4.852740 4.878191 1.774342 38 H 8.712024 4.034417 2.594931 3.459951 3.484898 39 H 10.541859 4.311107 4.529482 4.582908 3.539239 40 H 13.947525 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798434 6.603174 6.119731 5.557036 42 H 11.806683 4.913064 3.585199 2.548466 6.840999 43 H 6.636062 5.145942 4.666827 5.390124 5.922849 44 H 11.003059 6.969288 4.764967 5.189422 7.118213 45 H 4.581693 6.841633 5.921473 7.089543 6.700849 46 H 4.598289 5.573134 4.474321 6.004406 3.824934 47 H 2.675034 8.954896 7.711463 9.130705 8.194655 48 H 2.675931 8.049132 6.686529 8.339412 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156931 4.701299 2.419882 0.000000 40 H 4.946955 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359267 4.685719 43 H 6.815904 5.592982 6.665692 8.345518 9.351619 44 H 7.263750 8.337789 3.666704 4.672417 7.145978 45 H 8.002537 6.731881 7.467784 9.319658 11.188632 46 H 5.531341 4.935342 4.372038 6.015894 9.490366 47 H 9.736088 8.529790 8.827677 10.759599 13.291318 48 H 7.849293 7.213634 6.441300 8.084046 11.919389 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816730 4.166479 9.292096 0.000000 45 H 11.664035 9.214909 2.259814 10.086301 0.000000 46 H 8.483747 7.969177 4.792889 7.401173 4.297256 47 H 13.212226 11.100663 4.707229 11.247423 2.453508 48 H 10.526892 10.113324 6.344820 8.934456 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3889337876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2294 2160. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002600 -0.000001786 2 9 0.000000356 -0.000001880 -0.000000373 3 9 -0.000000228 0.000001222 0.000000266 4 8 -0.000000241 0.000001230 0.000000521 5 7 0.000000045 -0.000000791 0.000002572 6 7 0.000000098 -0.000000216 -0.000001227 7 7 -0.000000127 0.000000334 0.000003150 8 7 0.000000035 -0.000000863 0.000004554 9 7 -0.000000361 0.000001893 -0.000000522 10 6 -0.000000016 0.000000077 0.000000158 11 6 0.000000087 -0.000000311 -0.000001335 12 6 0.000000173 -0.000001087 0.000001162 13 6 -0.000000072 0.000000375 0.000000179 14 6 -0.000000100 0.000000891 -0.000002314 15 6 0.000000205 -0.000000890 -0.000001386 16 6 0.000000103 -0.000000609 -0.000000080 17 6 -0.000000314 0.000001668 0.000000480 18 6 0.000000212 -0.000001017 -0.000001399 19 6 0.000000075 -0.000000352 -0.000000055 20 6 -0.000000380 0.000001972 0.000000508 21 6 0.000000176 -0.000001470 0.000003349 22 6 0.000000485 -0.000002344 -0.000001689 23 6 -0.000000184 0.000000952 0.000000233 24 6 0.000000117 -0.000000416 -0.000001201 25 6 -0.000000178 0.000000269 0.000004384 26 6 0.000000218 -0.000001158 -0.000001458 27 6 -0.000000175 0.000000926 -0.000000769 28 6 0.000000122 -0.000000592 -0.000001199 29 6 -0.000000343 0.000001537 -0.000000655 30 6 -0.000000165 0.000000778 -0.000000842 31 6 -0.000000072 0.000001454 -0.000000755 32 1 0.000000248 -0.000001103 -0.000001656 33 1 0.000000190 -0.000001205 0.000001194 34 1 0.000000347 -0.000002031 0.000000847 35 1 -0.000000254 0.000001690 -0.000002017 36 1 -0.000000175 0.000001303 -0.000002294 37 1 -0.000000014 0.000000579 -0.000003359 38 1 -0.000000280 0.000001296 0.000001525 39 1 -0.000000467 0.000002450 0.000000673 40 1 0.000000216 -0.000001149 -0.000000273 41 1 -0.000000567 0.000002983 0.000000733 42 1 0.000000365 -0.000002431 0.000003054 43 1 0.000000630 -0.000003173 -0.000001854 44 1 -0.000000330 0.000001040 0.000005141 45 1 0.000000454 -0.000002191 -0.000001806 46 1 -0.000000253 0.000001507 -0.000000597 47 1 0.000000271 -0.000001136 -0.000001478 48 1 -0.000000456 0.000002590 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001399 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 0.000000015 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -1.36D-12 DEPred=-2.01D-12 R= 6.80D-01 Trust test= 6.80D-01 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.31297038D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 -0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R37 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R43 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 -0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 -0.00000 -0.00000 1.90613 A27 2.14886 -0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 0.00000 0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 -0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 -0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 -0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13082 D105 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D109 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13287 D112 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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=-1.579245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718975 2.571738 2 9 0 -3.568842 -1.114862 1.743986 3 9 0 -7.012121 -1.112370 -1.424069 4 8 0 -0.871095 0.270600 -1.266948 5 7 0 -2.118237 2.042417 0.710871 6 7 0 1.546815 -1.022801 0.238439 7 7 0 -1.809851 2.736453 -0.406752 8 7 0 -3.471541 3.764283 0.718440 9 7 0 8.643696 0.965894 -1.664652 10 6 0 -1.558201 -0.216474 -0.142145 11 6 0 -0.888706 -1.568580 0.262969 12 6 0 -1.428077 0.804228 1.013334 13 6 0 -3.036806 -0.461682 -0.473976 14 6 0 -0.805904 -2.525834 -0.929189 15 6 0 0.475536 -1.388877 0.874223 16 6 0 -3.968699 -0.894935 0.470493 17 6 0 -3.518009 -0.261964 -1.770235 18 6 0 2.648905 -0.973440 1.062966 19 6 0 -5.305008 -1.120563 0.183595 20 6 0 -4.850699 -0.475128 -2.109712 21 6 0 -3.110329 2.667036 1.364981 22 6 0 2.401548 -1.319459 2.369134 23 6 0 -5.723651 -0.901296 -1.120640 24 6 0 3.943667 -0.566211 0.497775 25 6 0 -2.651642 3.756995 -0.358248 26 6 0 5.123770 -0.594188 1.256819 27 6 0 4.009807 -0.135905 -0.835947 28 6 0 6.332512 -0.201128 0.706603 29 6 0 5.213771 0.258869 -1.397563 30 6 0 6.385031 0.229475 -0.627705 31 6 0 7.630002 0.635321 -1.199662 32 1 0 -1.532183 -2.011898 1.029113 33 1 0 -0.368550 1.026908 1.163410 34 1 0 -1.846962 0.412240 1.940022 35 1 0 -0.149328 -2.116098 -1.698027 36 1 0 -1.796414 -2.689603 -1.361299 37 1 0 -0.407171 -3.491262 -0.606821 38 1 0 -1.060914 1.227201 -1.329416 39 1 0 -2.812357 0.062953 -2.526415 40 1 0 -5.990991 -1.455099 0.952558 41 1 0 -5.211086 -0.316742 -3.119856 42 1 0 -3.525279 2.297386 2.292386 43 1 0 3.084629 -1.357252 3.205624 44 1 0 -2.664872 4.518213 -1.126265 45 1 0 5.105346 -0.931711 2.287806 46 1 0 3.098879 -0.115080 -1.423476 47 1 0 7.238917 -0.227660 1.301962 48 1 0 5.253807 0.591420 -2.429450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437278 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617030 4.273531 6.296784 0.000000 5 N 5.082222 3.624913 6.201674 2.933678 0.000000 6 N 2.562475 5.333394 8.719366 3.128157 4.801183 7 N 5.938630 4.748932 6.550725 2.775181 1.351247 8 N 7.163061 4.986709 6.395920 4.786429 2.190048 9 N 9.353604 12.848909 15.794989 9.548448 11.073446 10 C 3.865679 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678668 2.966418 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918586 14 C 3.914542 4.095185 6.384349 2.817512 5.028015 15 C 1.750722 4.145909 7.837321 3.025210 4.304430 16 C 5.229349 1.352789 3.591526 3.737957 3.479947 17 C 6.259279 3.616596 3.612733 2.746466 3.664072 18 C 2.538467 6.256530 9.976977 4.400743 5.651991 19 C 6.534989 2.334336 2.344971 4.868161 4.520838 20 C 7.403646 4.111375 2.355404 4.135651 4.664770 21 C 5.965215 3.828398 6.106283 4.205250 1.342482 22 C 1.712683 6.006516 10.151278 5.143888 5.872010 23 C 7.496051 3.590946 1.340439 4.994201 5.001889 24 C 3.979873 7.634911 11.136475 5.195810 6.602804 25 C 7.080390 5.384759 6.622723 4.018835 2.089812 26 C 4.705028 8.721809 12.439274 6.561683 7.726345 27 C 4.975406 8.065379 11.080716 4.916728 6.685107 28 C 6.079799 9.997394 13.544348 7.483942 8.743493 29 C 6.293330 9.428190 12.302578 6.086279 7.834850 30 C 6.767832 10.320453 13.487714 7.284346 8.796823 31 C 8.192769 11.710778 14.747764 8.509184 10.032857 32 H 2.768924 2.337456 6.070994 3.304351 4.108797 33 H 3.281925 3.894370 7.443695 2.594455 2.073030 34 H 3.417233 2.309836 6.349836 3.355151 2.059583 35 H 4.381172 4.954090 6.941214 2.530436 5.193519 36 H 4.784079 3.906931 5.449331 3.102889 5.175855 37 H 3.818348 4.601059 7.067700 3.847415 5.940174 38 H 5.212761 4.606600 6.395265 0.977250 2.438295 39 H 6.468850 4.493978 4.498285 2.323331 3.857473 40 H 6.936274 2.570782 2.609315 5.841025 5.223912 41 H 8.359245 5.195278 2.598547 4.755392 5.459471 42 H 5.871477 3.456309 6.131602 4.880718 2.132127 43 H 2.447494 6.816438 11.110283 6.188826 6.697115 44 H 8.014284 6.386473 7.119742 4.612986 3.131045 45 H 4.436513 8.693148 12.674528 7.056889 7.969461 46 H 4.904954 7.449221 10.160065 3.991735 6.035605 47 H 6.779533 10.853118 14.536370 8.521729 9.646707 48 H 7.116723 9.907982 12.424438 6.242496 8.143343 6 7 8 9 10 6 N 0.000000 7 N 5.080892 0.000000 8 N 6.952012 2.254707 0.000000 9 N 7.611990 10.676789 12.660532 0.000000 10 C 3.230500 2.975420 4.499767 10.382424 0.000000 11 C 2.496044 4.453128 5.942888 10.050173 1.562221 12 C 3.576098 2.428145 3.608965 10.422972 1.547222 13 C 4.672469 3.426077 4.412440 11.827502 1.535093 14 C 3.026177 5.382612 7.027508 10.100892 2.553142 15 C 1.298411 4.886945 6.492976 8.871847 2.558050 16 C 5.521874 4.314762 4.692223 12.926486 2.578010 17 C 5.501462 3.710445 4.733532 12.223987 2.548253 18 C 1.377274 5.983634 7.747553 6.865744 4.441287 19 C 6.852739 5.238436 5.244938 14.224474 3.868080 20 C 6.836808 4.739313 5.279500 13.578414 3.844315 21 C 6.047560 2.198887 1.323798 12.256822 3.604880 22 C 2.314830 6.472391 7.941184 7.775518 4.816920 23 C 7.397400 5.390797 5.497440 14.498380 4.333290 24 C 2.453697 6.695426 8.589946 5.395712 5.549988 25 C 6.389799 1.323809 1.353345 11.708185 4.126835 26 C 3.743717 7.869926 9.652228 4.833087 6.837289 27 C 2.829703 6.504081 8.578937 4.834629 5.611646 28 C 4.878239 8.727371 10.575636 3.510892 7.936244 29 C 4.214943 7.513414 9.602085 3.512208 6.903740 30 C 5.072153 8.572622 10.557414 2.592131 7.970544 31 C 6.467045 9.703313 11.692467 1.163215 9.288002 32 H 3.329220 4.968465 6.100975 10.939476 2.143845 33 H 2.953896 2.732270 4.161703 9.445752 2.160033 34 H 4.058626 3.303134 3.920167 11.106490 2.194103 35 H 2.796801 5.288855 7.173234 9.317567 2.830948 36 H 4.063812 5.509395 6.984555 11.065739 2.767571 37 H 3.259728 6.386860 7.986840 10.144133 3.502147 38 H 3.784300 1.920953 4.054827 9.713914 1.934193 39 H 5.275003 3.556064 4.966230 11.523849 2.708455 40 H 7.583888 6.074435 5.800378 15.062704 4.730982 41 H 7.579306 5.315199 5.866285 13.989916 4.713850 42 H 6.400662 3.228130 2.152204 12.865262 4.014452 43 H 3.358708 7.332368 8.683293 7.747246 5.836506 44 H 7.092500 2.103195 2.149898 11.865603 4.960895 45 H 4.107475 8.278648 9.903447 5.634071 7.128751 46 H 2.448433 5.767200 7.925129 5.654349 4.831199 47 H 5.844943 9.673979 11.445087 3.492674 8.914867 48 H 4.844082 7.654262 9.803467 3.495211 7.231038 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905100 3.073250 0.000000 15 C 1.505682 2.907370 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823900 4.489788 17 C 3.571330 3.640445 1.397044 3.631525 4.920517 18 C 3.675442 4.447960 5.911970 4.279522 2.220753 19 C 4.439678 4.407253 2.451788 4.843037 5.827833 20 C 4.745803 4.806715 2.442544 4.686085 6.173133 21 C 4.908206 2.534499 3.629882 6.126948 5.435964 22 C 3.914558 4.584132 6.196350 4.756262 2.439078 23 C 5.073099 5.090640 2.798316 5.182664 6.530477 24 C 4.940821 5.567723 7.048562 5.332427 3.584192 25 C 5.644077 3.478100 4.237803 6.573177 6.146399 26 C 6.171470 6.703846 8.343154 6.608398 4.731173 27 C 5.220690 5.820161 7.063421 5.376944 4.121371 28 C 7.362929 7.831447 9.446998 7.683557 5.978546 29 C 6.583097 7.086888 8.333320 6.649092 5.506991 30 C 7.545432 8.004249 9.448404 7.706631 6.308485 31 C 8.919913 9.326021 10.747596 9.012800 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796054 1.093026 3.466486 4.146351 2.575292 34 H 2.766661 1.089895 2.829639 4.236562 3.126331 35 H 2.166094 4.185091 3.545832 1.090911 2.745136 36 H 2.172297 4.240450 2.699917 1.093000 3.442557 37 H 2.164513 4.703019 4.013849 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782919 3.749742 39 H 3.760718 3.872408 2.130288 3.644009 4.947967 40 H 5.149924 5.091997 3.427693 5.618947 6.467340 41 H 5.629705 5.714105 3.427708 5.393026 7.031344 42 H 5.100563 2.874674 3.937488 6.406012 5.621942 43 H 4.948865 5.462842 7.198157 5.796422 3.499114 44 H 6.491055 4.461079 5.036186 7.287880 6.982680 45 H 6.358791 6.879199 8.610633 6.916153 4.862341 46 H 4.567012 5.222691 6.218385 4.615559 3.712669 47 H 8.302760 8.732976 10.430686 8.659029 6.875661 48 H 7.045934 7.519682 8.582957 6.977689 6.137402 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644537 6.823785 0.000000 19 C 1.385258 2.783524 8.003728 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771544 4.309852 6.820048 4.534114 4.997557 22 C 6.660714 7.300262 1.373678 8.012936 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919239 7.804681 1.470268 9.270599 9.173231 25 C 4.905293 4.346991 7.245182 5.578935 5.080782 26 C 9.131361 9.162630 2.511249 10.497061 10.527951 27 C 8.120312 7.586620 2.481812 9.422038 8.958020 28 C 10.327249 10.157322 3.780532 11.685494 11.535636 29 C 9.441327 8.755235 3.761825 10.726024 10.116297 30 C 10.472347 9.980836 4.273641 11.795669 11.354930 31 C 11.817824 11.198608 5.702537 13.126729 12.563009 32 H 2.737932 3.852547 4.308252 3.967819 4.819380 33 H 4.139407 4.492945 3.621673 5.471772 5.749704 34 H 2.893094 4.124677 4.785620 4.170444 5.119590 35 H 4.558653 3.845912 4.093757 5.577870 4.996515 36 H 3.360821 3.004089 5.346320 4.142320 3.846125 37 H 4.537180 4.632409 4.297350 5.498525 5.576799 38 H 4.024717 2.906759 4.932450 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654015 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702273 4.801584 7.094387 4.392813 5.368616 43 H 7.579190 8.339883 2.219944 8.920464 9.591682 44 H 5.792389 4.898228 7.949038 6.362535 5.538815 45 H 9.254311 9.553979 2.745192 10.622562 10.893551 46 H 7.358393 6.627596 2.668642 8.615044 7.987261 47 H 11.258208 11.187092 4.656342 12.625295 12.564218 48 H 9.781285 8.837849 4.629392 11.011242 10.165667 21 22 23 24 25 21 C 0.000000 22 C 6.876137 0.000000 23 C 5.073535 8.852810 0.000000 24 C 7.807996 2.539193 9.807578 0.000000 25 C 2.089958 7.664446 5.631887 7.932275 0.000000 26 C 8.857070 3.028821 11.109148 1.403415 9.055290 27 C 7.962218 3.776221 9.767655 1.402980 7.730315 28 C 9.890757 4.412160 12.213931 2.425587 9.875003 29 C 9.095140 4.958601 11.002266 2.426154 8.670743 30 C 10.003718 5.219998 12.171352 2.803583 9.704508 31 C 11.227644 6.625270 13.442005 4.232498 10.777989 32 H 4.949321 4.213000 4.839760 5.688345 6.038053 33 H 3.201251 3.825265 6.132860 4.645031 3.870572 34 H 2.647806 4.607901 5.110944 6.047217 4.137263 35 H 6.405304 4.866559 5.734300 4.896560 6.523021 36 H 6.152444 5.780685 4.321938 6.396365 6.579982 37 H 7.008545 4.632704 5.936067 5.357784 7.591882 38 H 3.678724 5.670397 5.129835 5.621458 3.142204 39 H 4.691801 7.284385 3.373665 7.428690 4.286341 40 H 5.045820 8.512332 2.162479 9.984707 6.327352 41 H 5.781857 9.438572 2.145062 9.846775 5.547302 42 H 1.081159 6.943683 5.168477 8.197925 3.149533 43 H 7.613171 1.080622 9.823963 2.948922 8.471217 44 H 3.135538 8.483210 6.223122 8.494802 1.081424 45 H 9.016646 2.732670 11.352780 2.165017 9.442268 46 H 7.353226 4.039888 8.862668 2.146716 7.013998 47 H 10.746634 5.072576 13.204202 3.408813 10.791522 48 H 9.416192 5.900275 11.155526 3.409577 8.763953 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428916 32 H 6.809072 6.140965 8.076901 7.520175 8.393514 33 H 5.727326 4.951724 6.827955 6.189569 7.032414 34 H 7.076070 6.504476 8.294657 7.811334 8.625099 35 H 6.233209 4.686443 7.173813 5.873123 7.024610 36 H 7.689880 6.364713 8.749181 7.605097 8.717524 37 H 6.515942 5.551632 7.614026 6.803216 7.744568 38 H 6.946682 5.273877 7.800529 6.349329 7.545194 39 H 8.816281 7.031298 9.703132 8.107491 9.392804 40 H 11.152204 10.244754 12.389578 11.576158 12.589715 41 H 11.226821 9.501253 12.161817 10.581836 11.873461 42 H 9.178216 8.513806 10.292391 9.702694 10.536481 43 H 2.922020 4.322261 4.257989 5.323009 5.301393 44 H 9.616584 8.142263 10.323977 8.960392 10.027092 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349508 3.256750 0.000000 34 H 9.986002 2.608695 1.779508 0.000000 35 H 8.266598 3.059483 4.256098 4.744456 0.000000 36 H 9.996928 2.498634 4.714383 4.530200 1.776284 37 H 9.054076 2.475975 4.852739 4.878190 1.774342 38 H 8.712014 4.034416 2.594931 3.459951 3.484897 39 H 10.541856 4.311105 4.529482 4.582908 3.539239 40 H 13.947521 4.494091 6.149525 4.651346 6.448840 41 H 13.018721 5.798432 6.603175 6.119732 5.557038 42 H 11.806657 4.913066 3.585197 2.548467 6.841000 43 H 6.636061 5.145942 4.666830 5.390124 5.922847 44 H 11.003030 6.969289 4.764968 5.189423 7.118214 45 H 4.581693 6.841630 5.921485 7.089552 6.700838 46 H 4.598290 5.573136 4.474279 6.004376 3.824957 47 H 2.675034 8.954895 7.711465 9.130706 8.194650 48 H 2.675932 8.049135 6.686492 8.339383 6.087651 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985390 4.818030 0.000000 39 H 3.156929 4.701298 2.419882 0.000000 40 H 4.946959 6.144645 6.058695 4.950903 0.000000 41 H 4.514751 6.282556 4.776333 2.500048 4.299844 42 H 6.419381 7.185850 4.509528 5.359271 4.685725 43 H 6.815903 5.592978 6.665697 8.345519 9.351618 44 H 7.263751 8.337789 3.666704 4.672421 7.145980 45 H 8.002528 6.731866 7.467795 9.319662 11.188633 46 H 5.531359 4.935374 4.372007 6.015886 9.490359 47 H 9.736084 8.529784 8.827682 10.759602 13.291318 48 H 7.849310 7.213663 6.441272 8.084038 11.919382 41 42 43 44 45 41 H 0.000000 42 H 6.242433 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816735 4.166479 9.292100 0.000000 45 H 11.664037 9.214921 2.259817 10.086319 0.000000 46 H 8.483742 7.969133 4.792886 7.401119 4.297256 47 H 13.212228 11.100663 4.707230 11.247428 2.453508 48 H 10.526889 10.113278 6.344818 8.934398 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740141 0.0625201 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891461919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1624 721. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1450 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000540 -0.000002708 -0.000001860 2 9 0.000000368 -0.000001870 -0.000000378 3 9 -0.000000263 0.000001221 0.000000253 4 8 -0.000000184 0.000001264 0.000000490 5 7 0.000000034 -0.000000679 0.000002459 6 7 0.000000045 -0.000000383 -0.000001193 7 7 -0.000000012 0.000000380 0.000003155 8 7 0.000000096 -0.000000827 0.000004552 9 7 -0.000000339 0.000001900 -0.000000538 10 6 -0.000000022 0.000000052 0.000000207 11 6 0.000000105 -0.000000298 -0.000001327 12 6 0.000000181 -0.000001099 0.000001108 13 6 -0.000000097 0.000000381 0.000000159 14 6 -0.000000120 0.000000877 -0.000002321 15 6 0.000000172 -0.000000712 -0.000001385 16 6 0.000000149 -0.000000635 -0.000000033 17 6 -0.000000335 0.000001688 0.000000456 18 6 0.000000247 -0.000001000 -0.000001345 19 6 -0.000000010 -0.000000348 -0.000000124 20 6 -0.000000416 0.000001954 0.000000521 21 6 0.000000111 -0.000001499 0.000003372 22 6 0.000000479 -0.000002267 -0.000001649 23 6 -0.000000094 0.000000958 0.000000256 24 6 0.000000101 -0.000000427 -0.000001232 25 6 -0.000000226 0.000000085 0.000004431 26 6 0.000000318 -0.000001113 -0.000001485 27 6 -0.000000132 0.000000941 -0.000000827 28 6 0.000000101 -0.000000522 -0.000001400 29 6 -0.000000148 0.000001519 -0.000000507 30 6 -0.000000056 0.000000809 -0.000000902 31 6 -0.000000400 0.000001343 -0.000000601 32 1 0.000000256 -0.000001136 -0.000001649 33 1 0.000000174 -0.000001199 0.000001193 34 1 0.000000318 -0.000002020 0.000000866 35 1 -0.000000255 0.000001694 -0.000002009 36 1 -0.000000179 0.000001303 -0.000002293 37 1 -0.000000016 0.000000577 -0.000003369 38 1 -0.000000274 0.000001332 0.000001490 39 1 -0.000000463 0.000002454 0.000000688 40 1 0.000000241 -0.000001155 -0.000000256 41 1 -0.000000565 0.000002986 0.000000744 42 1 0.000000323 -0.000002421 0.000003105 43 1 0.000000646 -0.000003161 -0.000001857 44 1 -0.000000331 0.000001029 0.000005159 45 1 0.000000444 -0.000002181 -0.000001766 46 1 -0.000000261 0.000001485 -0.000000609 47 1 0.000000228 -0.000001124 -0.000001472 48 1 -0.000000478 0.000002551 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005159 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000037 Search for a local minimum. Step number 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= -5.91D-11 DEPred=-1.58D-12 R= 3.74D+01 Trust test= 3.74D+01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.75619976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 -0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 -0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R26 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R32 2.59588 -0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 -0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 -0.00000 0.00000 -0.00000 -0.00000 1.79315 A8 1.79137 -0.00000 0.00000 0.00000 0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 -0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 -0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00001 0.00001 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D4 3.13371 -0.00000 0.00000 0.00001 0.00001 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 -0.00000 -0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00001 -0.00001 3.11228 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98497 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 -0.00001 -0.00001 -3.13700 D102 0.01134 -0.00000 0.00000 -0.00001 -0.00001 0.01133 D103 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13082 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00182 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13287 -0.00000 0.00000 0.00001 0.00001 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.301482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748485 -1.718927 2.571739 2 9 0 -3.568844 -1.114896 1.743967 3 9 0 -7.012106 -1.112383 -1.424106 4 8 0 -0.871093 0.270646 -1.266926 5 7 0 -2.118275 2.042416 0.710912 6 7 0 1.546827 -1.022794 0.238433 7 7 0 -1.809886 2.736476 -0.406696 8 7 0 -3.471612 3.764255 0.718491 9 7 0 8.643731 0.965788 -1.664688 10 6 0 -1.558203 -0.216453 -0.142135 11 6 0 -0.888696 -1.568560 0.262962 12 6 0 -1.428100 0.804232 1.013360 13 6 0 -3.036803 -0.461671 -0.473980 14 6 0 -0.805888 -2.525797 -0.929209 15 6 0 0.475543 -1.388852 0.874218 16 6 0 -3.968697 -0.894952 0.470476 17 6 0 -3.518002 -0.261934 -1.770238 18 6 0 2.648914 -0.973419 1.062963 19 6 0 -5.305002 -1.120588 0.183567 20 6 0 -4.850688 -0.475107 -2.109726 21 6 0 -3.110388 2.667005 1.365020 22 6 0 2.401550 -1.319414 2.369137 23 6 0 -5.723640 -0.901302 -1.120666 24 6 0 3.943681 -0.566211 0.497768 25 6 0 -2.651700 3.756999 -0.358186 26 6 0 5.123768 -0.594102 1.256841 27 6 0 4.009843 -0.136015 -0.835988 28 6 0 6.332515 -0.201069 0.706617 29 6 0 5.213812 0.258731 -1.397611 30 6 0 6.385056 0.229421 -0.627726 31 6 0 7.630033 0.635238 -1.199692 32 1 0 -1.532169 -2.011893 1.029100 33 1 0 -0.368577 1.026925 1.163447 34 1 0 -1.846987 0.412225 1.940040 35 1 0 -0.149316 -2.116046 -1.698042 36 1 0 -1.796397 -2.689569 -1.361320 37 1 0 -0.407146 -3.491226 -0.606854 38 1 0 -1.060922 1.227245 -1.329382 39 1 0 -2.812349 0.063005 -2.526408 40 1 0 -5.990984 -1.455146 0.952520 41 1 0 -5.211071 -0.316706 -3.119869 42 1 0 -3.525343 2.297333 2.292414 43 1 0 3.084628 -1.357201 3.205629 44 1 0 -2.664934 4.518230 -1.126191 45 1 0 5.105327 -0.931530 2.287858 46 1 0 3.098927 -0.115254 -1.423539 47 1 0 7.238907 -0.227534 1.301999 48 1 0 5.253864 0.591195 -2.429526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437273 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617010 4.273531 6.296787 0.000000 5 N 5.082194 3.624911 6.201666 2.933679 0.000000 6 N 2.562474 5.333405 8.719370 3.128167 4.801221 7 N 5.938599 4.748931 6.550720 2.775183 1.351247 8 N 7.163032 4.986699 6.395892 4.786427 2.190047 9 N 9.353605 12.848937 15.794997 9.548472 11.073544 10 C 3.865664 2.899527 5.673729 1.405183 2.478682 11 C 2.834330 3.095542 6.367923 2.392393 3.840790 12 C 3.678641 2.966417 6.387158 2.407213 1.449454 13 C 5.018516 2.372564 4.138744 2.419784 2.918582 14 C 3.914557 4.095173 6.384341 2.817516 5.028015 15 C 1.750722 4.145912 7.837323 3.025204 4.304435 16 C 5.229345 1.352789 3.591526 3.737958 3.479943 17 C 6.259273 3.616596 3.612733 2.746469 3.664065 18 C 2.538467 6.256540 9.976980 4.400742 5.652016 19 C 6.534989 2.334336 2.344971 4.868163 4.520832 20 C 7.403644 4.111375 2.355404 4.135654 4.664762 21 C 5.965189 3.828388 6.106259 4.205248 1.342482 22 C 1.712683 6.006519 10.151280 5.143873 5.872004 23 C 7.496050 3.590946 1.340439 4.994203 5.001881 24 C 3.979873 7.634927 11.136480 5.195818 6.602853 25 C 7.080360 5.384753 6.622705 4.018834 2.089810 26 C 4.705029 8.721813 12.439274 6.561673 7.726348 27 C 4.975407 8.065412 11.080729 4.916769 6.685229 28 C 6.079800 9.997404 13.544349 7.483940 8.743517 29 C 6.293332 9.428225 12.302591 6.086320 7.834979 30 C 6.767834 10.320478 13.487722 7.284365 8.796905 31 C 8.192771 11.710805 14.747772 8.509206 10.032949 32 H 2.768926 2.337452 6.071001 3.304352 4.108794 33 H 3.281893 3.894369 7.443692 2.594454 2.073030 34 H 3.417210 2.309835 6.349833 3.355152 2.059582 35 H 4.381185 4.954079 6.941201 2.530439 5.193521 36 H 4.784090 3.906914 5.449320 3.102898 5.175852 37 H 3.818375 4.601048 7.067694 3.847418 5.940174 38 H 5.212738 4.606601 6.395266 0.977250 2.438298 39 H 6.468843 4.493978 4.498285 2.323335 3.857467 40 H 6.936274 2.570782 2.609316 5.841026 5.223906 41 H 8.359242 5.195278 2.598546 4.755396 5.459462 42 H 5.871454 3.456297 6.131574 4.880717 2.132128 43 H 2.447494 6.816441 11.110285 6.188810 6.697105 44 H 8.014253 6.386467 7.119724 4.612986 3.131044 45 H 4.436514 8.693141 12.674525 7.056863 7.969413 46 H 4.904956 7.449266 10.160082 3.991805 6.035778 47 H 6.779534 10.853121 14.536368 8.521717 9.646704 48 H 7.116724 9.908026 12.424455 6.242555 8.143514 6 7 8 9 10 6 N 0.000000 7 N 5.080927 0.000000 8 N 6.952051 2.254708 0.000000 9 N 7.611989 10.676891 12.660667 0.000000 10 C 3.230516 2.975421 4.499761 10.382453 0.000000 11 C 2.496044 4.453130 5.942884 10.050171 1.562221 12 C 3.576133 2.428144 3.608964 10.423043 1.547222 13 C 4.672479 3.426076 4.412426 11.827524 1.535093 14 C 3.026165 5.382615 7.027500 10.100861 2.553141 15 C 1.298411 4.886947 6.492980 8.871847 2.558050 16 C 5.521883 4.314761 4.692208 12.926508 2.578009 17 C 5.501468 3.710441 4.733511 12.224001 2.548253 18 C 1.377274 5.983654 7.747583 6.865744 4.441294 19 C 6.852746 5.238434 5.244918 14.224491 3.868079 20 C 6.836812 4.739309 5.279475 13.578423 3.844316 21 C 6.047600 2.198888 1.323797 12.256941 3.604875 22 C 2.314830 6.472378 7.941180 7.775521 4.816914 23 C 7.397405 5.390793 5.497414 14.498391 4.333290 24 C 2.453697 6.695471 8.590007 5.395712 5.550003 25 C 6.389836 1.323809 1.353345 11.708312 4.126831 26 C 3.743720 7.869922 9.652235 4.833087 6.837287 27 C 2.829700 6.504209 8.579084 4.834629 5.611688 28 C 4.878241 8.727390 10.575672 3.510892 7.936249 29 C 4.214941 7.513553 9.602248 3.512208 6.903783 30 C 5.072153 8.572704 10.557521 2.592130 7.970570 31 C 6.467044 9.703407 11.692591 1.163215 9.288029 32 H 3.329218 4.968465 6.100968 10.939471 2.143846 33 H 2.953942 2.732267 4.161704 9.445834 2.160034 34 H 4.058660 3.303133 3.920165 11.106559 2.194103 35 H 2.796790 5.288859 7.173230 9.317536 2.830947 36 H 4.063803 5.509397 6.984541 11.065710 2.767571 37 H 3.259705 6.386863 7.986833 10.144080 3.502147 38 H 3.784319 1.920956 4.054827 9.713964 1.934195 39 H 5.275009 3.556059 4.966211 11.523860 2.708456 40 H 7.583894 6.074433 5.800358 15.062722 4.730980 41 H 7.579310 5.315194 5.866257 13.989921 4.713851 42 H 6.400702 3.228131 2.152203 12.865381 4.014448 43 H 3.358707 7.332350 8.683285 7.747251 5.836499 44 H 7.092536 2.103195 2.149897 11.865738 4.960892 45 H 4.107481 8.278591 9.903393 5.634070 7.128734 46 H 2.448426 5.767390 7.925331 5.654348 4.831263 47 H 5.844945 9.673968 11.445089 3.492675 8.914864 48 H 4.844077 7.654452 9.803686 3.495210 7.231094 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526391 2.530340 0.000000 14 C 1.531154 3.905102 3.073245 0.000000 15 C 1.505682 2.907376 3.874775 2.487380 0.000000 16 C 3.159622 3.104285 1.395763 3.823890 4.489790 17 C 3.571333 3.640442 1.397044 3.631524 4.920517 18 C 3.675443 4.447982 5.911976 4.279518 2.220754 19 C 4.439677 4.407251 2.451788 4.843027 5.827835 20 C 4.745805 4.806712 2.442544 4.686081 6.173134 21 C 4.908203 2.534498 3.629869 6.126940 5.435969 22 C 3.914558 4.584127 6.196348 4.756270 2.439079 23 C 5.073100 5.090637 2.798315 5.182656 6.530478 24 C 4.940821 5.567762 7.048573 5.332414 3.584192 25 C 5.644075 3.478099 4.237793 6.573174 6.146401 26 C 6.171474 6.703849 8.343153 6.608410 4.731175 27 C 5.220686 5.820256 7.063450 5.376896 4.121369 28 C 7.362931 7.831466 9.447002 7.683559 5.978548 29 C 6.583093 7.086985 8.333351 6.649044 5.506989 30 C 7.545432 8.004310 9.448423 7.706607 6.308485 31 C 8.919912 9.326088 10.747617 9.012772 7.719117 32 H 1.094335 2.818092 2.631798 2.150943 2.107861 33 H 2.796058 1.093026 3.466485 4.146358 2.575300 34 H 2.766662 1.089895 2.829638 4.236561 3.126340 35 H 2.166094 4.185094 3.545824 1.090911 2.745138 36 H 2.172297 4.240448 2.699910 1.093000 3.442558 37 H 2.164513 4.703021 4.013846 1.093143 2.718951 38 H 3.222072 2.408775 2.736468 3.782923 3.749739 39 H 3.760721 3.872405 2.130287 3.644012 4.947967 40 H 5.149922 5.091994 3.427693 5.618934 6.467341 41 H 5.629707 5.714102 3.427708 5.393024 7.031345 42 H 5.100559 2.874675 3.937475 6.406003 5.621951 43 H 4.948866 5.462834 7.198154 5.796432 3.499115 44 H 6.491053 4.461078 5.036177 7.287878 6.982682 45 H 6.358800 6.879163 8.610622 6.916189 4.862347 46 H 4.567004 5.222826 6.218429 4.615480 3.712665 47 H 8.302764 8.732975 10.430683 8.659043 6.875663 48 H 7.045927 7.519807 8.582998 6.977620 6.137398 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644544 6.823788 0.000000 19 C 1.385258 2.783524 8.003734 0.000000 20 C 2.758916 1.391670 8.158326 2.425333 0.000000 21 C 3.771530 4.309834 6.820080 4.534095 4.997535 22 C 6.660715 7.300259 1.373678 8.012938 8.565513 23 C 2.368881 2.386540 8.652924 1.387216 1.386336 24 C 7.919251 7.804687 1.470268 9.270609 9.173235 25 C 4.905284 4.346975 7.245207 5.578922 5.080764 26 C 9.131363 9.162627 2.511250 10.497064 10.527948 27 C 8.120340 7.586641 2.481812 9.422059 8.958035 28 C 10.327255 10.157322 3.780533 11.685499 11.535636 29 C 9.441356 8.755257 3.761825 10.726047 10.116313 30 C 10.472367 9.980848 4.273642 11.795685 11.354938 31 C 11.817845 11.198621 5.702538 13.126746 12.563018 32 H 2.737934 3.852555 4.308251 3.967822 4.819388 33 H 4.139406 4.492944 3.621702 5.471770 5.749702 34 H 2.893093 4.124675 4.785644 4.170442 5.119588 35 H 4.558641 3.845905 4.093755 5.577856 4.996505 36 H 3.360805 3.004089 5.346316 4.142304 3.846121 37 H 4.537171 4.632409 4.297341 5.498516 5.576797 38 H 4.024718 2.906759 4.932456 5.080703 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654021 1.083416 3.411466 41 H 3.842972 2.165869 8.927862 3.401138 1.084138 42 H 3.702256 4.801566 7.094421 4.392790 5.368593 43 H 7.579191 8.339879 2.219944 8.920467 9.591680 44 H 5.792381 4.898213 7.949062 6.362523 5.538797 45 H 9.254303 9.553968 2.745194 10.622558 10.893544 46 H 7.358432 6.627629 2.668642 8.615074 7.987285 47 H 11.258208 11.187087 4.656342 12.625295 12.564213 48 H 9.781322 8.837880 4.629391 11.011272 10.165689 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073513 8.852810 0.000000 24 C 7.808054 2.539194 9.807584 0.000000 25 C 2.089957 7.664437 5.631871 7.932329 0.000000 26 C 8.857079 3.028820 11.109148 1.403416 9.055291 27 C 7.962352 3.776224 9.767671 1.402980 7.730460 28 C 9.890792 4.412160 12.213933 2.425587 9.875031 29 C 9.095286 4.958604 11.002283 2.426154 8.670903 30 C 10.003815 5.220000 12.171362 2.803584 9.704608 31 C 11.227755 6.625273 13.442015 4.232498 10.778105 32 H 4.949314 4.213001 4.839766 5.688343 6.038049 33 H 3.201253 3.825258 6.132857 4.645081 3.870571 34 H 2.647804 4.607902 5.110941 6.047257 4.137260 35 H 6.405300 4.866568 5.734287 4.896549 6.523020 36 H 6.152429 5.780691 4.321927 6.396354 6.579975 37 H 7.008539 4.632717 5.936061 5.357761 7.591879 38 H 3.678725 5.670382 5.129836 5.621478 3.142204 39 H 4.691786 7.284379 3.373665 7.428694 4.286326 40 H 5.045802 8.512335 2.162480 9.984717 6.327340 41 H 5.781835 9.438570 2.145062 9.846778 5.547282 42 H 1.081159 6.943688 5.168451 8.197985 3.149533 43 H 7.613167 1.080621 9.823964 2.948923 8.471203 44 H 3.135537 8.483199 6.223106 8.494856 1.081424 45 H 9.016600 2.732668 11.352774 2.165018 9.442210 46 H 7.353409 4.039892 8.862691 2.146716 7.014203 47 H 10.746639 5.072575 13.204200 3.408813 10.791516 48 H 9.416384 5.900279 11.155548 3.409577 8.764172 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385023 2.789027 0.000000 29 C 2.789542 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140959 8.076902 7.520168 8.393511 33 H 5.727330 4.951841 6.827979 6.189686 7.032487 34 H 7.076078 6.504564 8.294680 7.811425 8.625159 35 H 6.233222 4.686391 7.173817 5.873071 7.024586 36 H 7.689891 6.364670 8.749183 7.605052 8.717502 37 H 6.515957 5.551552 7.614024 6.803135 7.744525 38 H 6.946672 5.273952 7.800531 6.349407 7.545235 39 H 8.816275 7.031317 9.703129 8.107512 9.392814 40 H 11.152207 10.244775 12.389584 11.576180 12.589731 41 H 11.226818 9.501263 12.161815 10.581847 11.873466 42 H 9.178232 8.513936 10.292431 9.702836 10.536579 43 H 2.922018 4.322267 4.257989 5.323014 5.301397 44 H 9.616583 8.142411 10.324004 8.960561 10.027197 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409597 2.159099 48 H 3.874423 2.148438 3.409774 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793915 0.000000 33 H 8.349587 3.256749 0.000000 34 H 9.986068 2.608692 1.779508 0.000000 35 H 8.266570 3.059483 4.256109 4.744458 0.000000 36 H 9.996902 2.498633 4.714387 4.530195 1.776284 37 H 9.054027 2.475975 4.852746 4.878191 1.774341 38 H 8.712060 4.034418 2.594931 3.459953 3.484901 39 H 10.541867 4.311113 4.529480 4.582907 3.539237 40 H 13.947538 4.494092 6.149522 4.651342 6.448826 41 H 13.018726 5.798441 6.603172 6.119729 5.557030 42 H 11.806768 4.913057 3.585202 2.548466 6.840995 43 H 6.636066 5.145942 4.666818 5.390121 5.922857 44 H 11.003153 6.969286 4.764967 5.189421 7.118214 45 H 4.581693 6.841639 5.921442 7.089522 6.700877 46 H 4.598289 5.573126 4.474445 6.004495 3.824866 47 H 2.675035 8.954898 7.711464 9.130709 8.194666 48 H 2.675932 8.049125 6.686641 8.339498 6.087575 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985396 4.818033 0.000000 39 H 3.156937 4.701302 2.419881 0.000000 40 H 4.946940 6.144633 6.058697 4.950903 0.000000 41 H 4.514751 6.282557 4.776334 2.500049 4.299845 42 H 6.419363 7.185842 4.509530 5.359256 4.685701 43 H 6.815910 5.592994 6.665679 8.345512 9.351622 44 H 7.263747 8.337788 3.666704 4.672405 7.145969 45 H 8.002562 6.731921 7.467756 9.319649 11.188629 46 H 5.531290 4.935252 4.372130 6.015919 9.490387 47 H 9.736098 8.529803 8.827667 10.759593 13.291320 48 H 7.849246 7.213552 6.441382 8.084068 11.919411 41 42 43 44 45 41 H 0.000000 42 H 6.242409 0.000000 43 H 10.483949 7.607976 0.000000 44 H 5.816715 4.166478 9.292084 0.000000 45 H 11.664030 9.214882 2.259806 10.086257 0.000000 46 H 8.483760 7.969306 4.792894 7.401331 4.297257 47 H 13.212222 11.100674 4.707227 11.247420 2.453506 48 H 10.526905 10.113461 6.344825 8.934632 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740152 0.0625196 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3881797218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2279 1877. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1425 430. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000002133 -0.000001522 2 9 0.000000315 -0.000001941 -0.000000348 3 9 -0.000000069 0.000001222 0.000000313 4 8 -0.000000466 0.000001122 0.000000680 5 7 0.000000427 -0.000001346 0.000002728 6 7 0.000000156 0.000000413 -0.000001409 7 7 -0.000000740 0.000000258 0.000003369 8 7 -0.000000215 -0.000000804 0.000004280 9 7 -0.000000196 0.000001934 -0.000000573 10 6 0.000000035 0.000000196 -0.000000068 11 6 0.000000068 -0.000000367 -0.000001315 12 6 0.000000119 -0.000001035 0.000001390 13 6 0.000000069 0.000000351 0.000000309 14 6 -0.000000029 0.000000940 -0.000002252 15 6 0.000000240 -0.000001607 -0.000001448 16 6 -0.000000060 -0.000000520 -0.000000226 17 6 -0.000000315 0.000001603 0.000000471 18 6 0.000000177 -0.000001111 -0.000001429 19 6 0.000000337 -0.000000384 0.000000158 20 6 -0.000000227 0.000002045 0.000000484 21 6 0.000000369 -0.000001397 0.000003345 22 6 0.000000425 -0.000002662 -0.000001836 23 6 -0.000000520 0.000000927 0.000000127 24 6 0.000000110 -0.000000359 -0.000001173 25 6 0.000000028 0.000000920 0.000004231 26 6 0.000000114 -0.000001234 -0.000001345 27 6 -0.000000115 0.000000940 -0.000000732 28 6 0.000000343 -0.000000555 -0.000001189 29 6 -0.000000396 0.000001569 -0.000000864 30 6 -0.000000207 0.000000750 -0.000000780 31 6 -0.000000266 0.000001424 -0.000000690 32 1 0.000000211 -0.000000970 -0.000001706 33 1 0.000000234 -0.000001231 0.000001197 34 1 0.000000453 -0.000002092 0.000000813 35 1 -0.000000234 0.000001678 -0.000002080 36 1 -0.000000168 0.000001302 -0.000002300 37 1 -0.000000005 0.000000605 -0.000003333 38 1 -0.000000297 0.000001122 0.000001666 39 1 -0.000000487 0.000002454 0.000000630 40 1 0.000000137 -0.000001140 -0.000000328 41 1 -0.000000564 0.000002982 0.000000718 42 1 0.000000474 -0.000002532 0.000002959 43 1 0.000000581 -0.000003205 -0.000001831 44 1 -0.000000333 0.000001073 0.000005111 45 1 0.000000451 -0.000002171 -0.000001858 46 1 -0.000000269 0.000001513 -0.000000585 47 1 0.000000235 -0.000001134 -0.000001501 48 1 -0.000000438 0.000002588 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005111 RMS 0.000001409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000105 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= 5.87D-11 DEPred=-2.30D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.32492310D-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: 0.48282 0.51718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 -0.00000 0.00000 -0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50161 R14 2.55745 -0.00000 0.00000 0.00000 0.00000 2.55745 R15 2.19816 0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 -0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 -0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R24 2.63761 0.00000 0.00000 -0.00000 -0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 -0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 -0.00000 -0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.669915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718963 2.571736 2 9 0 -3.568843 -1.114876 1.743979 3 9 0 -7.012117 -1.112372 -1.424082 4 8 0 -0.871095 0.270617 -1.266940 5 7 0 -2.118248 2.042416 0.710888 6 7 0 1.546818 -1.022798 0.238436 7 7 0 -1.809861 2.736462 -0.406729 8 7 0 -3.471562 3.764274 0.718463 9 7 0 8.643708 0.965858 -1.664664 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568574 0.262965 12 6 0 -1.428084 0.804228 1.013344 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805899 -2.525820 -0.929200 15 6 0 0.475538 -1.388870 0.874219 16 6 0 -3.968698 -0.894942 0.470486 17 6 0 -3.518007 -0.261951 -1.770235 18 6 0 2.648907 -0.973434 1.062964 19 6 0 -5.305006 -1.120572 0.183585 20 6 0 -4.850696 -0.475118 -2.109716 21 6 0 -3.110347 2.667025 1.364998 22 6 0 2.401548 -1.319448 2.369134 23 6 0 -5.723648 -0.901297 -1.120649 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651659 3.756998 -0.358222 26 6 0 5.123766 -0.594142 1.256832 27 6 0 4.009822 -0.135958 -0.835967 28 6 0 6.332509 -0.201092 0.706613 29 6 0 5.213788 0.258806 -1.397585 30 6 0 6.385039 0.229457 -0.627712 31 6 0 7.630012 0.635293 -1.199672 32 1 0 -1.532179 -2.011898 1.029105 33 1 0 -0.368558 1.026911 1.163423 34 1 0 -1.846970 0.412232 1.940029 35 1 0 -0.149324 -2.116078 -1.698035 36 1 0 -1.796408 -2.689590 -1.361310 37 1 0 -0.407162 -3.491249 -0.606838 38 1 0 -1.060917 1.227217 -1.329403 39 1 0 -2.812355 0.062975 -2.526412 40 1 0 -5.990989 -1.455116 0.952544 41 1 0 -5.211082 -0.316725 -3.119860 42 1 0 -3.525299 2.297366 2.292399 43 1 0 3.084628 -1.357242 3.205624 44 1 0 -2.664890 4.518221 -1.126233 45 1 0 5.105334 -0.931618 2.287834 46 1 0 3.098900 -0.115167 -1.423507 47 1 0 7.238908 -0.227587 1.301984 48 1 0 5.253831 0.591314 -2.429485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082212 3.624914 6.201672 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801194 7 N 5.938619 4.748933 6.550724 2.775182 1.351247 8 N 7.163051 4.986708 6.395913 4.786428 2.190048 9 N 9.353604 12.848918 15.794992 9.548456 11.073478 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678658 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256533 9.976978 4.400743 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965206 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634916 11.136477 5.195813 6.602819 25 C 7.080379 5.384759 6.622719 4.018834 2.089812 26 C 4.705028 8.721808 12.439273 6.561676 7.726336 27 C 4.975407 8.065393 11.080722 4.916746 6.685156 28 C 6.079800 9.997395 13.544347 7.483939 8.743492 29 C 6.293331 9.428203 12.302584 6.086297 7.834901 30 C 6.767833 10.320461 13.487716 7.284353 8.796850 31 C 8.192770 11.710787 14.747767 8.509192 10.032887 32 H 2.768925 2.337454 6.070996 3.304351 4.108796 33 H 3.281913 3.894371 7.443695 2.594454 2.073030 34 H 3.417225 2.309836 6.349835 3.355151 2.059583 35 H 4.381177 4.954087 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449328 3.102892 5.175855 37 H 3.818357 4.601055 7.067699 3.847416 5.940174 38 H 5.212753 4.606600 6.395266 0.977250 2.438295 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223912 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871469 3.456307 6.131594 4.880717 2.132128 43 H 2.447494 6.816438 11.110283 6.188821 6.697112 44 H 8.014273 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693141 12.674526 7.056876 7.969428 46 H 4.904955 7.449240 10.160073 3.991767 6.035681 47 H 6.779534 10.853115 14.536367 8.521721 9.646692 48 H 7.116723 9.908000 12.424446 6.242522 8.143414 6 7 8 9 10 6 N 0.000000 7 N 5.080902 0.000000 8 N 6.952023 2.254707 0.000000 9 N 7.611989 10.676822 12.660576 0.000000 10 C 3.230505 2.975420 4.499765 10.382434 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422996 1.547222 13 C 4.672472 3.426078 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100881 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692220 12.926493 2.578010 17 C 5.501464 3.710444 4.733525 12.223992 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852741 5.238436 5.244933 14.224480 3.868080 20 C 6.836809 4.739312 5.279493 13.578417 3.844316 21 C 6.047572 2.198887 1.323798 12.256861 3.604879 22 C 2.314830 6.472386 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497433 14.498384 4.333290 24 C 2.453698 6.695439 8.589965 5.395712 5.549993 25 C 6.389810 1.323809 1.353345 11.708227 4.126834 26 C 3.743719 7.869914 9.652217 4.833087 6.837285 27 C 2.829702 6.504133 8.578996 4.834629 5.611663 28 C 4.878240 8.727368 10.575637 3.510892 7.936243 29 C 4.214942 7.513469 9.602149 3.512208 6.903757 30 C 5.072153 8.572648 10.557448 2.592130 7.970553 31 C 6.467045 9.703344 11.692507 1.163215 9.288011 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953909 2.732269 4.161704 9.445779 2.160033 34 H 4.058637 3.303134 3.920167 11.106513 2.194103 35 H 2.796798 5.288856 7.173233 9.317556 2.830947 36 H 4.063809 5.509396 6.984551 11.065729 2.767572 37 H 3.259721 6.386861 7.986838 10.144114 3.502147 38 H 3.784306 1.920953 4.054827 9.713931 1.934193 39 H 5.275005 3.556062 4.966224 11.523853 2.708455 40 H 7.583890 6.074436 5.800374 15.062710 4.730981 41 H 7.579307 5.315197 5.866276 13.989918 4.713850 42 H 6.400674 3.228130 2.152204 12.865301 4.014450 43 H 3.358708 7.332362 8.683290 7.747249 5.836504 44 H 7.092511 2.103195 2.149898 11.865647 4.960894 45 H 4.107478 8.278611 9.903407 5.634070 7.128740 46 H 2.448429 5.767284 7.925218 5.654349 4.831228 47 H 5.844944 9.673960 11.445070 3.492674 8.914862 48 H 4.844079 7.654342 9.803557 3.495211 7.231061 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073099 5.090640 2.798316 5.182662 6.530477 24 C 4.940821 5.567735 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573176 6.146400 26 C 6.171472 6.703839 8.343151 6.608407 4.731174 27 C 5.220688 5.820199 7.063433 5.376923 4.121369 28 C 7.362930 7.831447 9.446997 7.683562 5.978547 29 C 6.583094 7.086926 8.333333 6.649071 5.506990 30 C 7.545432 8.004269 9.448410 7.706623 6.308485 31 C 8.919913 9.326043 10.747603 9.012790 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829639 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745137 36 H 2.172297 4.240450 2.699915 1.093000 3.442557 37 H 2.164513 4.703020 4.013849 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149923 5.091997 3.427693 5.618943 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982681 45 H 6.358796 6.879174 8.610626 6.916174 4.862345 46 H 4.567007 5.222750 6.218405 4.615522 3.712666 47 H 8.302762 8.732966 10.430681 8.659039 6.875662 48 H 7.045930 7.519734 8.582975 6.977658 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309846 6.820057 4.534110 4.997550 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245189 5.578932 5.080777 26 C 9.131360 9.162627 2.511249 10.497060 10.527949 27 C 8.120324 7.586629 2.481812 9.422047 8.958027 28 C 10.327249 10.157321 3.780532 11.685494 11.535635 29 C 9.441338 8.755244 3.761825 10.726034 10.116304 30 C 10.472354 9.980840 4.273642 11.795674 11.354933 31 C 11.817831 11.198613 5.702537 13.126734 12.563012 32 H 2.737932 3.852549 4.308252 3.967819 4.819383 33 H 4.139407 4.492945 3.621681 5.471772 5.749704 34 H 2.893094 4.124676 4.785627 4.170444 5.119590 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004090 5.346319 4.142315 3.846125 37 H 4.537177 4.632409 4.297347 5.498523 5.576799 38 H 4.024718 2.906759 4.932452 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702269 4.801578 7.094397 4.392807 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949044 6.362533 5.538810 45 H 9.254305 9.553973 2.745193 10.622558 10.893547 46 H 7.358411 6.627611 2.668642 8.615058 7.987273 47 H 11.258205 11.187088 4.656342 12.625292 12.564214 48 H 9.781301 8.837863 4.629392 11.011255 10.165677 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808013 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932291 0.000000 26 C 8.857061 3.028821 11.109147 1.403415 9.055278 27 C 7.962272 3.776223 9.767662 1.402980 7.730374 28 C 9.890759 4.412160 12.213931 2.425587 9.875000 29 C 9.095197 4.958603 11.002274 2.426154 8.670806 30 C 10.003749 5.219999 12.171355 2.803583 9.704540 31 C 11.227680 6.625272 13.442008 4.232498 10.778026 32 H 4.949319 4.213000 4.839761 5.688345 6.038052 33 H 3.201252 3.825262 6.132859 4.645046 3.870572 34 H 2.647805 4.607901 5.110944 6.047229 4.137262 35 H 6.405303 4.866562 5.734296 4.896557 6.523021 36 H 6.152440 5.780687 4.321935 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357776 7.591881 38 H 3.678723 5.670391 5.129835 5.621464 3.142204 39 H 4.691795 7.284383 3.373665 7.428691 4.286336 40 H 5.045816 8.512332 2.162479 9.984710 6.327350 41 H 5.781850 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943683 5.168469 8.197943 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471212 44 H 3.135537 8.483205 6.223119 8.494818 1.081424 45 H 9.016611 2.732669 11.352776 2.165018 9.442228 46 H 7.353306 4.039890 8.862679 2.146716 7.014088 47 H 10.746619 5.072575 13.204199 3.408813 10.791502 48 H 9.416271 5.900277 11.155536 3.409577 8.764044 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140962 8.076902 7.520172 8.393513 33 H 5.727318 4.951771 6.827956 6.189615 7.032438 34 H 7.076066 6.504512 8.294659 7.811370 8.625119 35 H 6.233218 4.686420 7.173818 5.873101 7.024602 36 H 7.689888 6.364694 8.749185 7.605078 8.717516 37 H 6.515954 5.551597 7.614031 6.803181 7.744552 38 H 6.946673 5.273909 7.800524 6.349361 7.545208 39 H 8.816278 7.031307 9.703130 8.107501 9.392808 40 H 11.152203 10.244762 12.389579 11.576167 12.589720 41 H 11.226819 9.501258 12.161815 10.581841 11.873463 42 H 9.178210 8.513858 10.292395 9.702749 10.536512 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616570 8.142323 10.323974 8.960458 10.027125 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349534 3.256750 0.000000 34 H 9.986023 2.608694 1.779508 0.000000 35 H 8.266588 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530199 1.776284 37 H 9.054059 2.475975 4.852741 4.878191 1.774342 38 H 8.712029 4.034416 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947527 4.494091 6.149525 4.651345 6.448836 41 H 13.018723 5.798435 6.603174 6.119731 5.557036 42 H 11.806693 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666826 5.390123 5.922850 44 H 11.003070 6.969288 4.764967 5.189423 7.118213 45 H 4.581693 6.841636 5.921455 7.089529 6.700860 46 H 4.598290 5.573131 4.474351 6.004428 3.824915 47 H 2.675034 8.954897 7.711453 9.130697 8.194662 48 H 2.675932 8.049130 6.686554 8.339430 6.087617 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419376 7.185848 4.509528 5.359265 4.685719 43 H 6.815904 5.592982 6.665691 8.345517 9.351618 44 H 7.263751 8.337789 3.666704 4.672416 7.145979 45 H 8.002547 6.731898 7.467772 9.319655 11.188629 46 H 5.531326 4.935317 4.372063 6.015902 9.490372 47 H 9.736094 8.529799 8.827669 10.759597 13.291316 48 H 7.849281 7.213613 6.441319 8.084052 11.919395 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816729 4.166479 9.292094 0.000000 45 H 11.664033 9.214889 2.259811 10.086277 0.000000 46 H 8.483751 7.969208 4.792891 7.401212 4.297257 47 H 13.212224 11.100651 4.707229 11.247406 2.453507 48 H 10.526896 10.113354 6.344822 8.934495 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887980398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1328 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3154 594. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000485 -0.000002600 -0.000001800 2 9 0.000000348 -0.000001881 -0.000000382 3 9 -0.000000249 0.000001217 0.000000261 4 8 -0.000000231 0.000001225 0.000000502 5 7 0.000000003 -0.000000723 0.000002541 6 7 0.000000089 -0.000000249 -0.000001222 7 7 -0.000000114 0.000000309 0.000003203 8 7 -0.000000026 -0.000000867 0.000004617 9 7 -0.000000315 0.000001891 -0.000000549 10 6 -0.000000039 0.000000083 0.000000199 11 6 0.000000102 -0.000000329 -0.000001340 12 6 0.000000174 -0.000001053 0.000001183 13 6 -0.000000106 0.000000372 0.000000124 14 6 -0.000000095 0.000000897 -0.000002334 15 6 0.000000216 -0.000000875 -0.000001369 16 6 0.000000137 -0.000000600 -0.000000076 17 6 -0.000000284 0.000001669 0.000000524 18 6 0.000000207 -0.000001005 -0.000001445 19 6 0.000000074 -0.000000363 -0.000000039 20 6 -0.000000372 0.000001976 0.000000501 21 6 0.000000217 -0.000001542 0.000003347 22 6 0.000000497 -0.000002336 -0.000001662 23 6 -0.000000180 0.000000952 0.000000230 24 6 0.000000124 -0.000000405 -0.000001207 25 6 -0.000000109 0.000000227 0.000004334 26 6 0.000000249 -0.000001134 -0.000001457 27 6 -0.000000150 0.000000925 -0.000000799 28 6 0.000000131 -0.000000534 -0.000001318 29 6 -0.000000217 0.000001518 -0.000000583 30 6 -0.000000066 0.000000814 -0.000000904 31 6 -0.000000357 0.000001372 -0.000000616 32 1 0.000000254 -0.000001105 -0.000001652 33 1 0.000000180 -0.000001213 0.000001196 34 1 0.000000354 -0.000002023 0.000000821 35 1 -0.000000264 0.000001683 -0.000002004 36 1 -0.000000168 0.000001306 -0.000002288 37 1 -0.000000018 0.000000583 -0.000003357 38 1 -0.000000275 0.000001309 0.000001517 39 1 -0.000000473 0.000002452 0.000000676 40 1 0.000000214 -0.000001155 -0.000000272 41 1 -0.000000574 0.000002986 0.000000724 42 1 0.000000359 -0.000002414 0.000003036 43 1 0.000000642 -0.000003172 -0.000001842 44 1 -0.000000338 0.000001062 0.000005128 45 1 0.000000447 -0.000002179 -0.000001792 46 1 -0.000000254 0.000001494 -0.000000600 47 1 0.000000242 -0.000001129 -0.000001471 48 1 -0.000000472 0.000002563 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005128 RMS 0.000001398 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 0.000000022 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -7.28D-12 DEPred=-2.67D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.16071600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60290 0.39710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 -0.00000 0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 0.00000 0.00000 2.55640 R4 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 -0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 0.00000 -0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 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D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D98 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D100 3.13800 0.00000 0.00000 -0.00000 0.00000 3.13800 D101 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 -0.00000 -0.00000 -0.00000 0.01134 D103 0.00402 0.00000 -0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 -0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00182 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.332336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718953 2.571737 2 9 0 -3.568844 -1.114883 1.743975 3 9 0 -7.012114 -1.112375 -1.424090 4 8 0 -0.871095 0.270626 -1.266936 5 7 0 -2.118255 2.042416 0.710896 6 7 0 1.546820 -1.022796 0.238434 7 7 0 -1.809867 2.736466 -0.406718 8 7 0 -3.471575 3.764269 0.718474 9 7 0 8.643714 0.965837 -1.664671 10 6 0 -1.558203 -0.216463 -0.142140 11 6 0 -0.888701 -1.568570 0.262963 12 6 0 -1.428088 0.804228 1.013350 13 6 0 -3.036805 -0.461675 -0.473978 14 6 0 -0.805896 -2.525813 -0.929204 15 6 0 0.475539 -1.388866 0.874218 16 6 0 -3.968698 -0.894945 0.470483 17 6 0 -3.518006 -0.261946 -1.770236 18 6 0 2.648909 -0.973430 1.062963 19 6 0 -5.305005 -1.120577 0.183579 20 6 0 -4.850693 -0.475113 -2.109719 21 6 0 -3.110358 2.667019 1.365006 22 6 0 2.401548 -1.319439 2.369134 23 6 0 -5.723646 -0.901298 -1.120655 24 6 0 3.943674 -0.566210 0.497771 25 6 0 -2.651669 3.756999 -0.358209 26 6 0 5.123765 -0.594123 1.256836 27 6 0 4.009829 -0.135981 -0.835975 28 6 0 6.332509 -0.201078 0.706616 29 6 0 5.213795 0.258778 -1.397595 30 6 0 6.385044 0.229447 -0.627717 31 6 0 7.630018 0.635277 -1.199678 32 1 0 -1.532177 -2.011898 1.029103 33 1 0 -0.368563 1.026914 1.163431 34 1 0 -1.846974 0.412229 1.940033 35 1 0 -0.149322 -2.116068 -1.698038 36 1 0 -1.796405 -2.689584 -1.361314 37 1 0 -0.407157 -3.491242 -0.606844 38 1 0 -1.060918 1.227226 -1.329395 39 1 0 -2.812353 0.062985 -2.526410 40 1 0 -5.990988 -1.455126 0.952536 41 1 0 -5.211078 -0.316717 -3.119863 42 1 0 -3.525310 2.297355 2.292405 43 1 0 3.084628 -1.357233 3.205624 44 1 0 -2.664900 4.518226 -1.126218 45 1 0 5.105329 -0.931579 2.287845 46 1 0 3.098910 -0.115204 -1.423520 47 1 0 7.238905 -0.227559 1.301992 48 1 0 5.253842 0.591268 -2.429501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749940 4.678969 0.000000 4 O 4.617019 4.273531 6.296785 0.000000 5 N 5.082206 3.624914 6.201671 2.933678 0.000000 6 N 2.562475 5.333400 8.719367 3.128162 4.801200 7 N 5.938612 4.748933 6.550724 2.775182 1.351247 8 N 7.163044 4.986706 6.395909 4.786427 2.190048 9 N 9.353605 12.848924 15.794993 9.548461 11.073496 10 C 3.865670 2.899529 5.673729 1.405183 2.478682 11 C 2.834330 3.095544 6.367923 2.392393 3.840790 12 C 3.678652 2.966419 6.387161 2.407213 1.449454 13 C 5.018519 2.372564 4.138744 2.419782 2.918584 14 C 3.914550 4.095179 6.384345 2.817514 5.028015 15 C 1.750722 4.145911 7.837322 3.025206 4.304432 16 C 5.229346 1.352789 3.591526 3.737957 3.479947 17 C 6.259275 3.616596 3.612733 2.746467 3.664069 18 C 2.538468 6.256535 9.976978 4.400742 5.652002 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403644 4.111375 2.355404 4.135651 4.664766 21 C 5.965200 3.828395 6.106273 4.205249 1.342482 22 C 1.712683 6.006517 10.151278 5.143880 5.872005 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634919 11.136477 5.195814 6.602827 25 C 7.080373 5.384759 6.622717 4.018834 2.089812 26 C 4.705028 8.721809 12.439273 6.561674 7.726334 27 C 4.975407 8.065400 11.080724 4.916754 6.685180 28 C 6.079800 9.997397 13.544347 7.483938 8.743495 29 C 6.293332 9.428211 12.302586 6.086305 7.834926 30 C 6.767834 10.320466 13.487717 7.284356 8.796865 31 C 8.192770 11.710793 14.747768 8.509196 10.032904 32 H 2.768925 2.337454 6.070997 3.304351 4.108795 33 H 3.281906 3.894371 7.443694 2.594454 2.073030 34 H 3.417219 2.309837 6.349835 3.355151 2.059582 35 H 4.381179 4.954085 6.941207 2.530437 5.193520 36 H 4.784085 3.906922 5.449326 3.102894 5.175854 37 H 3.818362 4.601054 7.067698 3.847416 5.940174 38 H 5.212747 4.606601 6.395266 0.977250 2.438295 39 H 6.468845 4.493978 4.498285 2.323332 3.857470 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359243 5.195278 2.598547 4.755393 5.459467 42 H 5.871463 3.456305 6.131590 4.880717 2.132128 43 H 2.447494 6.816439 11.110284 6.188817 6.697109 44 H 8.014266 6.386473 7.119737 4.612986 3.131045 45 H 4.436514 8.693140 12.674525 7.056870 7.969415 46 H 4.904956 7.449250 10.160076 3.991782 6.035716 47 H 6.779534 10.853116 14.536366 8.521718 9.646689 48 H 7.116724 9.908009 12.424449 6.242534 8.143448 6 7 8 9 10 6 N 0.000000 7 N 5.080908 0.000000 8 N 6.952030 2.254707 0.000000 9 N 7.611989 10.676841 12.660601 0.000000 10 C 3.230508 2.975420 4.499764 10.382439 0.000000 11 C 2.496044 4.453129 5.942887 10.050171 1.562221 12 C 3.576114 2.428145 3.608965 10.423009 1.547222 13 C 4.672474 3.426078 4.412434 11.827514 1.535093 14 C 3.026171 5.382614 7.027504 10.100874 2.553142 15 C 1.298411 4.886946 6.492978 8.871847 2.558049 16 C 5.521878 4.314762 4.692217 12.926498 2.578009 17 C 5.501465 3.710443 4.733522 12.223994 2.548253 18 C 1.377274 5.983642 7.747566 6.865744 4.441290 19 C 6.852743 5.238436 5.244931 14.224483 3.868080 20 C 6.836809 4.739312 5.279489 13.578418 3.844315 21 C 6.047579 2.198887 1.323798 12.256883 3.604878 22 C 2.314830 6.472383 7.941180 7.775520 4.816916 23 C 7.397402 5.390797 5.497429 14.498385 4.333290 24 C 2.453698 6.695446 8.589975 5.395712 5.549996 25 C 6.389815 1.323809 1.353345 11.708250 4.126834 26 C 3.743719 7.869910 9.652216 4.833087 6.837284 27 C 2.829701 6.504158 8.579024 4.834629 5.611672 28 C 4.878241 8.727369 10.575641 3.510892 7.936244 29 C 4.214941 7.513496 9.602180 3.512208 6.903766 30 C 5.072153 8.572663 10.557468 2.592130 7.970557 31 C 6.467044 9.703361 11.692530 1.163215 9.288016 32 H 3.329219 4.968465 6.100972 10.939473 2.143845 33 H 2.953917 2.732269 4.161704 9.445795 2.160034 34 H 4.058642 3.303134 3.920167 11.106526 2.194103 35 H 2.796796 5.288857 7.173232 9.317550 2.830947 36 H 4.063808 5.509397 6.984549 11.065723 2.767572 37 H 3.259716 6.386861 7.986837 10.144103 3.502147 38 H 3.784308 1.920954 4.054827 9.713940 1.934194 39 H 5.275005 3.556062 4.966221 11.523854 2.708455 40 H 7.583891 6.074436 5.800371 15.062714 4.730981 41 H 7.579307 5.315197 5.866272 13.989918 4.713850 42 H 6.400681 3.228130 2.152204 12.865324 4.014449 43 H 3.358708 7.332357 8.683288 7.747250 5.836502 44 H 7.092516 2.103195 2.149898 11.865672 4.960894 45 H 4.107480 8.278597 9.903393 5.634070 7.128736 46 H 2.448427 5.767322 7.925258 5.654349 4.831241 47 H 5.844945 9.673955 11.445067 3.492674 8.914861 48 H 4.844078 7.654379 9.803601 3.495211 7.231073 11 12 13 14 15 11 C 0.000000 12 C 2.546408 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073248 0.000000 15 C 1.505682 2.907373 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823895 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447970 5.911973 4.279520 2.220753 19 C 4.439678 4.407253 2.451788 4.843032 5.827834 20 C 4.745804 4.806714 2.442544 4.686083 6.173133 21 C 4.908205 2.534498 3.629876 6.126944 5.435966 22 C 3.914558 4.584128 6.196348 4.756266 2.439079 23 C 5.073100 5.090639 2.798316 5.182660 6.530477 24 C 4.940821 5.567742 7.048568 5.332421 3.584192 25 C 5.644077 3.478100 4.237800 6.573176 6.146400 26 C 6.171473 6.703838 8.343151 6.608409 4.731175 27 C 5.220687 5.820218 7.063439 5.376913 4.121369 28 C 7.362931 7.831449 9.446998 7.683562 5.978547 29 C 6.583094 7.086945 8.333338 6.649062 5.506990 30 C 7.545432 8.004280 9.448414 7.706618 6.308485 31 C 8.919912 9.326056 10.747607 9.012784 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146354 2.575295 34 H 2.766661 1.089895 2.829639 4.236562 3.126335 35 H 2.166094 4.185092 3.545828 1.090911 2.745137 36 H 2.172297 4.240449 2.699914 1.093000 3.442557 37 H 2.164513 4.703020 4.013848 1.093143 2.718949 38 H 3.222071 2.408774 2.736467 3.782921 3.749739 39 H 3.760720 3.872406 2.130288 3.644011 4.947967 40 H 5.149923 5.091997 3.427693 5.618941 6.467341 41 H 5.629706 5.714103 3.427708 5.393025 7.031344 42 H 5.100561 2.874674 3.937481 6.406007 5.621946 43 H 4.948865 5.462837 7.198155 5.796426 3.499114 44 H 6.491055 4.461079 5.036183 7.287880 6.982681 45 H 6.358798 6.879165 8.610623 6.916181 4.862346 46 H 4.567006 5.222777 6.218414 4.615505 3.712666 47 H 8.302763 8.732964 10.430680 8.659043 6.875663 48 H 7.045928 7.519758 8.582983 6.977644 6.137399 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644540 6.823786 0.000000 19 C 1.385258 2.783524 8.003731 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771539 4.309844 6.820062 4.534107 4.997547 22 C 6.660714 7.300260 1.373678 8.012937 8.565513 23 C 2.368882 2.386540 8.652922 1.387216 1.386336 24 C 7.919245 7.804684 1.470268 9.270604 9.173232 25 C 4.905291 4.346985 7.245192 5.578931 5.080775 26 C 9.131360 9.162625 2.511250 10.497060 10.527947 27 C 8.120330 7.586633 2.481812 9.422051 8.958029 28 C 10.327250 10.157320 3.780533 11.685495 11.535634 29 C 9.441344 8.755248 3.761825 10.726038 10.116306 30 C 10.472357 9.980842 4.273642 11.795677 11.354934 31 C 11.817835 11.198615 5.702537 13.126737 12.563013 32 H 2.737933 3.852551 4.308252 3.967820 4.819384 33 H 4.139407 4.492944 3.621685 5.471772 5.749703 34 H 2.893094 4.124676 4.785631 4.170444 5.119590 35 H 4.558647 3.845908 4.093757 5.577863 4.996509 36 H 3.360814 3.004090 5.346318 4.142312 3.846124 37 H 4.537176 4.632409 4.297345 5.498521 5.576798 38 H 4.024718 2.906759 4.932452 5.080703 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654018 1.083416 3.411466 41 H 3.842972 2.165868 8.927860 3.401138 1.084138 42 H 3.702266 4.801575 7.094402 4.392803 5.368605 43 H 7.579190 8.339881 2.219944 8.920466 9.591680 44 H 5.792388 4.898223 7.949048 6.362532 5.538808 45 H 9.254303 9.553969 2.745194 10.622557 10.893545 46 H 7.358419 6.627617 2.668642 8.615064 7.987277 47 H 11.258205 11.187086 4.656342 12.625292 12.564212 48 H 9.781308 8.837868 4.629392 11.011260 10.165681 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073526 8.852810 0.000000 24 C 7.808023 2.539194 9.807581 0.000000 25 C 2.089958 7.664439 5.631882 7.932300 0.000000 26 C 8.857061 3.028820 11.109147 1.403416 9.055275 27 C 7.962298 3.776224 9.767665 1.402980 7.730401 28 C 9.890763 4.412160 12.213931 2.425587 9.875003 29 C 9.095225 4.958604 11.002277 2.426154 8.670837 30 C 10.003767 5.220000 12.171357 2.803583 9.704558 31 C 11.227700 6.625272 13.442010 4.232498 10.778047 32 H 4.949318 4.213000 4.839763 5.688344 6.038052 33 H 3.201252 3.825259 6.132859 4.645055 3.870572 34 H 2.647805 4.607900 5.110944 6.047236 4.137262 35 H 6.405302 4.866564 5.734294 4.896555 6.523021 36 H 6.152438 5.780687 4.321933 6.396360 6.579980 37 H 7.008542 4.632710 5.936065 5.357772 7.591881 38 H 3.678723 5.670387 5.129835 5.621467 3.142204 39 H 4.691793 7.284381 3.373665 7.428691 4.286334 40 H 5.045814 8.512333 2.162479 9.984712 6.327349 41 H 5.781847 9.438570 2.145062 9.846776 5.547294 42 H 1.081159 6.943684 5.168465 8.197953 3.149533 43 H 7.613168 1.080622 9.823963 2.948923 8.471209 44 H 3.135537 8.483202 6.223117 8.494826 1.081424 45 H 9.016599 2.732668 11.352774 2.165018 9.442213 46 H 7.353342 4.039891 8.862683 2.146716 7.014129 47 H 10.746617 5.072575 13.204198 3.408813 10.791497 48 H 9.416309 5.900278 11.155540 3.409577 8.764087 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140961 8.076902 7.520171 8.393512 33 H 5.727316 4.951794 6.827958 6.189638 7.032451 34 H 7.076065 6.504529 8.294662 7.811387 8.625130 35 H 6.233221 4.686409 7.173820 5.873090 7.024597 36 H 7.689891 6.364685 8.749185 7.605068 8.717512 37 H 6.515958 5.551581 7.614031 6.803165 7.744544 38 H 6.946669 5.273924 7.800523 6.349376 7.545215 39 H 8.816275 7.031310 9.703128 8.107504 9.392809 40 H 11.152204 10.244767 12.389580 11.576172 12.589723 41 H 11.226817 9.501259 12.161814 10.581842 11.873463 42 H 9.178211 8.513883 10.292400 9.702776 10.536530 43 H 2.922018 4.322266 4.257989 5.323013 5.301396 44 H 9.616567 8.142351 10.323976 8.960490 10.027144 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147143 3.873786 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349549 3.256749 0.000000 34 H 9.986036 2.608693 1.779507 0.000000 35 H 8.266583 3.059483 4.256103 4.744457 0.000000 36 H 9.996913 2.498633 4.714385 4.530198 1.776284 37 H 9.054049 2.475975 4.852742 4.878191 1.774342 38 H 8.712038 4.034416 2.594930 3.459951 3.484899 39 H 10.541861 4.311109 4.529481 4.582908 3.539238 40 H 13.947530 4.494091 6.149525 4.651345 6.448833 41 H 13.018723 5.798437 6.603173 6.119731 5.557033 42 H 11.806714 4.913061 3.585199 2.548466 6.840997 43 H 6.636065 5.145942 4.666823 5.390122 5.922852 44 H 11.003092 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841637 5.921444 7.089521 6.700869 46 H 4.598289 5.573129 4.474385 6.004452 3.824896 47 H 2.675034 8.954898 7.711451 9.130696 8.194665 48 H 2.675932 8.049128 6.686583 8.339453 6.087601 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985393 4.818031 0.000000 39 H 3.156934 4.701301 2.419881 0.000000 40 H 4.946950 6.144640 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419372 7.185846 4.509528 5.359263 4.685715 43 H 6.815906 5.592985 6.665687 8.345515 9.351620 44 H 7.263751 8.337789 3.666704 4.672414 7.145978 45 H 8.002555 6.731910 7.467762 9.319651 11.188628 46 H 5.531312 4.935291 4.372087 6.015908 9.490378 47 H 9.736097 8.529804 8.827664 10.759594 13.291317 48 H 7.849268 7.213590 6.441341 8.084057 11.919400 41 42 43 44 45 41 H 0.000000 42 H 6.242421 0.000000 43 H 10.483949 7.607974 0.000000 44 H 5.816727 4.166479 9.292090 0.000000 45 H 11.664031 9.214878 2.259808 10.086261 0.000000 46 H 8.483754 7.969243 4.792892 7.401254 4.297257 47 H 13.212222 11.100650 4.707228 11.247401 2.453507 48 H 10.526898 10.113390 6.344823 8.934541 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740146 0.0625198 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3886335646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2428 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2825 2484. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000543 -0.000002597 -0.000001825 2 9 0.000000355 -0.000001876 -0.000000391 3 9 -0.000000206 0.000001225 0.000000277 4 8 -0.000000245 0.000001240 0.000000519 5 7 0.000000157 -0.000000887 0.000002511 6 7 0.000000122 -0.000000206 -0.000001258 7 7 -0.000000160 0.000000391 0.000003114 8 7 0.000000105 -0.000000792 0.000004413 9 7 -0.000000346 0.000001907 -0.000000528 10 6 0.000000038 0.000000082 0.000000112 11 6 0.000000080 -0.000000288 -0.000001313 12 6 0.000000172 -0.000001096 0.000001147 13 6 -0.000000047 0.000000380 0.000000196 14 6 -0.000000102 0.000000886 -0.000002315 15 6 0.000000166 -0.000000905 -0.000001335 16 6 0.000000058 -0.000000634 -0.000000011 17 6 -0.000000345 0.000001671 0.000000431 18 6 0.000000166 -0.000001037 -0.000001333 19 6 0.000000103 -0.000000346 -0.000000038 20 6 -0.000000412 0.000001960 0.000000517 21 6 0.000000102 -0.000001406 0.000003379 22 6 0.000000508 -0.000002338 -0.000001692 23 6 -0.000000196 0.000000962 0.000000178 24 6 0.000000106 -0.000000417 -0.000001209 25 6 -0.000000242 0.000000246 0.000004493 26 6 0.000000280 -0.000001155 -0.000001453 27 6 -0.000000150 0.000000948 -0.000000813 28 6 0.000000135 -0.000000578 -0.000001250 29 6 -0.000000296 0.000001540 -0.000000622 30 6 -0.000000163 0.000000781 -0.000000845 31 6 -0.000000160 0.000001418 -0.000000712 32 1 0.000000249 -0.000001110 -0.000001653 33 1 0.000000200 -0.000001199 0.000001198 34 1 0.000000329 -0.000002039 0.000000871 35 1 -0.000000248 0.000001697 -0.000002023 36 1 -0.000000183 0.000001303 -0.000002299 37 1 -0.000000014 0.000000574 -0.000003354 38 1 -0.000000277 0.000001283 0.000001528 39 1 -0.000000451 0.000002451 0.000000673 40 1 0.000000209 -0.000001149 -0.000000275 41 1 -0.000000559 0.000002981 0.000000743 42 1 0.000000343 -0.000002456 0.000003107 43 1 0.000000619 -0.000003173 -0.000001869 44 1 -0.000000322 0.000000996 0.000005175 45 1 0.000000449 -0.000002197 -0.000001797 46 1 -0.000000261 0.000001507 -0.000000597 47 1 0.000000253 -0.000001136 -0.000001484 48 1 -0.000000462 0.000002590 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005175 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000021 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.36D-12 DEPred=-5.33D-12 R= 2.56D-01 Trust test= 2.56D-01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.24603721D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 0.00000 -0.00000 -0.00000 3.23650 R3 2.55640 -0.00000 0.00000 0.00000 0.00000 2.55640 R4 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 0.00000 -0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 0.00000 -0.00000 -0.00000 1.84673 R7 2.55349 0.00000 0.00000 0.00000 0.00000 2.55349 R8 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 0.00000 0.00000 2.50162 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 -0.00000 0.00000 0.00000 0.00000 2.19816 R16 2.95217 -0.00000 0.00000 -0.00000 -0.00000 2.95217 R17 2.92383 -0.00000 0.00000 0.00000 0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84533 0.00000 0.00000 -0.00000 -0.00000 2.84533 R21 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 -0.00000 0.00000 -0.00000 -0.00000 2.61776 R30 2.62988 0.00000 0.00000 -0.00000 -0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 0.00000 0.00000 0.00000 0.00000 2.62146 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R44 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R47 2.65138 0.00000 0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 0.00000 0.00000 0.00000 0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 -0.00000 -0.00000 1.87077 A3 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.90994 -0.00000 0.00000 -0.00000 -0.00000 1.90994 A5 2.27530 0.00000 0.00000 0.00000 0.00000 2.27530 A6 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A7 1.79316 -0.00000 0.00000 0.00000 0.00000 1.79316 A8 1.79137 0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 -0.00000 0.00000 0.00000 0.00000 1.87342 A10 1.90498 -0.00000 0.00000 0.00000 0.00000 1.90498 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91906 0.00000 0.00000 -0.00000 -0.00000 1.91906 A13 1.90772 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A14 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A15 1.94160 -0.00000 0.00000 0.00000 0.00000 1.94160 A16 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A17 1.85477 0.00000 0.00000 -0.00000 -0.00000 1.85477 A18 1.91952 0.00000 0.00000 -0.00000 -0.00000 1.91952 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87225 -0.00000 0.00000 0.00000 0.00000 1.87225 A21 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A22 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A23 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A24 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A25 1.94485 0.00000 0.00000 -0.00000 -0.00000 1.94485 A26 1.90613 -0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 A28 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A29 2.02891 -0.00000 0.00000 -0.00000 -0.00000 2.02891 A30 1.92460 -0.00000 0.00000 -0.00000 -0.00000 1.92460 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A35 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10876 0.00000 0.00000 -0.00000 -0.00000 2.10875 A38 2.19251 0.00000 0.00000 -0.00000 -0.00000 2.19251 A39 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A40 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 0.00000 0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A45 1.99998 0.00000 0.00000 0.00000 0.00000 1.99998 A46 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 A49 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06695 A52 2.12144 -0.00000 0.00000 -0.00000 -0.00000 2.12144 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92764 -0.00000 0.00000 0.00000 0.00000 1.92764 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21131 0.00000 0.00000 0.00000 0.00000 2.21131 A57 1.92308 -0.00000 0.00000 -0.00000 -0.00000 1.92308 A58 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A59 2.25367 0.00000 0.00000 -0.00000 -0.00000 2.25367 A60 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A61 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A62 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A63 2.12595 0.00000 0.00000 -0.00000 -0.00000 2.12595 A64 2.08507 -0.00000 0.00000 -0.00000 -0.00000 2.08507 A65 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 A66 2.00263 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A71 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 A72 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A73 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A75 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A76 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A77 2.09229 -0.00000 0.00000 -0.00000 -0.00000 2.09229 A78 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A79 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A80 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A81 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A84 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A85 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D1 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12085 -0.00000 0.00000 -0.00000 -0.00000 3.12084 D3 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D4 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D5 -2.79910 -0.00000 0.00000 0.00000 0.00000 -2.79910 D6 -0.71982 0.00000 0.00000 0.00000 0.00000 -0.71981 D7 1.40335 -0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.11228 0.00000 0.00000 0.00000 0.00000 3.11229 D9 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98498 0.00000 0.00000 0.00000 0.00000 -0.98497 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-0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.391036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748483 -1.718987 2.571734 2 9 0 -3.568842 -1.114865 1.743985 3 9 0 -7.012123 -1.112363 -1.424067 4 8 0 -0.871096 0.270598 -1.266950 5 7 0 -2.118231 2.042416 0.710873 6 7 0 1.546813 -1.022802 0.238437 7 7 0 -1.809844 2.736452 -0.406750 8 7 0 -3.471531 3.764285 0.718445 9 7 0 8.643692 0.965904 -1.664649 10 6 0 -1.558201 -0.216476 -0.142146 11 6 0 -0.888707 -1.568584 0.262966 12 6 0 -1.428074 0.804225 1.013334 13 6 0 -3.036807 -0.461682 -0.473976 14 6 0 -0.805906 -2.525835 -0.929194 15 6 0 0.475534 -1.388883 0.874220 16 6 0 -3.968700 -0.894935 0.470493 17 6 0 -3.518011 -0.261961 -1.770234 18 6 0 2.648903 -0.973444 1.062964 19 6 0 -5.305009 -1.120561 0.183596 20 6 0 -4.850701 -0.475123 -2.109710 21 6 0 -3.110322 2.667037 1.364984 22 6 0 2.401547 -1.319470 2.369131 23 6 0 -5.723653 -0.901292 -1.120639 24 6 0 3.943665 -0.566211 0.497775 25 6 0 -2.651633 3.756997 -0.358244 26 6 0 5.123764 -0.594166 1.256826 27 6 0 4.009809 -0.135924 -0.835954 28 6 0 6.332505 -0.201103 0.706610 29 6 0 5.213772 0.258852 -1.397569 30 6 0 6.385028 0.229480 -0.627704 31 6 0 7.629998 0.635328 -1.199661 32 1 0 -1.532185 -2.011902 1.029109 33 1 0 -0.368547 1.026902 1.163410 34 1 0 -1.846960 0.412236 1.940022 35 1 0 -0.149329 -2.116099 -1.698031 36 1 0 -1.796416 -2.689604 -1.361304 37 1 0 -0.407174 -3.491265 -0.606827 38 1 0 -1.060913 1.227199 -1.329416 39 1 0 -2.812359 0.062956 -2.526414 40 1 0 -5.990992 -1.455097 0.952558 41 1 0 -5.211088 -0.316735 -3.119854 42 1 0 -3.525272 2.297386 2.292389 43 1 0 3.084628 -1.357268 3.205620 44 1 0 -2.664860 4.518216 -1.126259 45 1 0 5.105338 -0.931670 2.287819 46 1 0 3.098883 -0.115116 -1.423487 47 1 0 7.238907 -0.227617 1.301975 48 1 0 5.253810 0.591387 -2.429461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437277 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617032 4.273532 6.296784 0.000000 5 N 5.082225 3.624915 6.201675 2.933677 0.000000 6 N 2.562475 5.333393 8.719366 3.128156 4.801177 7 N 5.938631 4.748934 6.550727 2.775181 1.351247 8 N 7.163063 4.986713 6.395925 4.786429 2.190048 9 N 9.353604 12.848906 15.794987 9.548445 11.073436 10 C 3.865680 2.899530 5.673729 1.405182 2.478682 11 C 2.834329 3.095546 6.367923 2.392393 3.840790 12 C 3.678670 2.966419 6.387162 2.407213 1.449454 13 C 5.018524 2.372564 4.138744 2.419782 2.918587 14 C 3.914541 4.095185 6.384351 2.817511 5.028015 15 C 1.750721 4.145909 7.837321 3.025210 4.304429 16 C 5.229349 1.352789 3.591526 3.737957 3.479949 17 C 6.259280 3.616596 3.612733 2.746465 3.664072 18 C 2.538467 6.256528 9.976976 4.400742 5.651986 19 C 6.534989 2.334336 2.344971 4.868161 4.520840 20 C 7.403647 4.111375 2.355404 4.135650 4.664770 21 C 5.965218 3.828402 6.106286 4.205250 1.342482 22 C 1.712682 6.006515 10.151277 5.143889 5.872009 23 C 7.496052 3.590946 1.340439 4.994201 5.001891 24 C 3.979873 7.634909 11.136474 5.195809 6.602797 25 C 7.080392 5.384763 6.622728 4.018834 2.089812 26 C 4.705028 8.721804 12.439272 6.561678 7.726327 27 C 4.975406 8.065380 11.080717 4.916731 6.685111 28 C 6.079799 9.997389 13.544346 7.483937 8.743474 29 C 6.293331 9.428190 12.302579 6.086281 7.834851 30 C 6.767833 10.320451 13.487713 7.284343 8.796814 31 C 8.192769 11.710775 14.747763 8.509181 10.032847 32 H 2.768924 2.337455 6.070994 3.304350 4.108797 33 H 3.281926 3.894371 7.443695 2.594455 2.073030 34 H 3.417235 2.309837 6.349836 3.355151 2.059583 35 H 4.381171 4.954091 6.941216 2.530436 5.193519 36 H 4.784078 3.906932 5.449333 3.102888 5.175856 37 H 3.818346 4.601059 7.067702 3.847415 5.940174 38 H 5.212763 4.606600 6.395265 0.977250 2.438294 39 H 6.468851 4.493978 4.498285 2.323331 3.857473 40 H 6.936274 2.570783 2.609315 5.841025 5.223914 41 H 8.359245 5.195278 2.598547 4.755391 5.459471 42 H 5.871479 3.456313 6.131604 4.880718 2.132127 43 H 2.447494 6.816437 11.110283 6.188828 6.697116 44 H 8.014285 6.386477 7.119747 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056882 7.969435 46 H 4.904954 7.449224 10.160067 3.991744 6.035621 47 H 6.779534 10.853112 14.536367 8.521722 9.646683 48 H 7.116723 9.907984 12.424440 6.242500 8.143351 6 7 8 9 10 6 N 0.000000 7 N 5.080887 0.000000 8 N 6.952006 2.254707 0.000000 9 N 7.611989 10.676777 12.660517 0.000000 10 C 3.230498 2.975420 4.499767 10.382421 0.000000 11 C 2.496044 4.453128 5.942889 10.050172 1.562221 12 C 3.576094 2.428145 3.608966 10.422965 1.547223 13 C 4.672468 3.426079 4.412442 11.827500 1.535093 14 C 3.026179 5.382612 7.027509 10.100893 2.553142 15 C 1.298411 4.886944 6.492975 8.871847 2.558050 16 C 5.521873 4.314764 4.692227 12.926484 2.578010 17 C 5.501461 3.710446 4.733534 12.223985 2.548253 18 C 1.377274 5.983629 7.747547 6.865744 4.441286 19 C 6.852739 5.238438 5.244943 14.224472 3.868080 20 C 6.836807 4.739314 5.279503 13.578412 3.844315 21 C 6.047555 2.198886 1.323798 12.256809 3.604881 22 C 2.314830 6.472390 7.941182 7.775519 4.816920 23 C 7.397400 5.390799 5.497444 14.498378 4.333290 24 C 2.453698 6.695418 8.589937 5.395712 5.549986 25 C 6.389793 1.323809 1.353345 11.708170 4.126836 26 C 3.743718 7.869907 9.652204 4.833087 6.837283 27 C 2.829702 6.504085 8.578941 4.834629 5.611648 28 C 4.878240 8.727351 10.575612 3.510892 7.936238 29 C 4.214942 7.513415 9.602086 3.512208 6.903741 30 C 5.072153 8.572611 10.557401 2.592130 7.970541 31 C 6.467045 9.703301 11.692453 1.163215 9.287999 32 H 3.329220 4.968466 6.100976 10.939476 2.143845 33 H 2.953890 2.732270 4.161703 9.445744 2.160033 34 H 4.058623 3.303134 3.920168 11.106484 2.194102 35 H 2.796803 5.288854 7.173235 9.317569 2.830948 36 H 4.063814 5.509395 6.984558 11.065740 2.767572 37 H 3.259731 6.386859 7.986841 10.144137 3.502147 38 H 3.784297 1.920952 4.054826 9.713908 1.934193 39 H 5.275003 3.556064 4.966231 11.523847 2.708454 40 H 7.583887 6.074438 5.800383 15.062702 4.730982 41 H 7.579306 5.315200 5.866287 13.989915 4.713850 42 H 6.400657 3.228129 2.152204 12.865251 4.014453 43 H 3.358708 7.332368 8.683293 7.747247 5.836507 44 H 7.092494 2.103195 2.149898 11.865587 4.960895 45 H 4.107477 8.278621 9.903413 5.634070 7.128743 46 H 2.448430 5.767218 7.925148 5.654349 4.831205 47 H 5.844944 9.673952 11.445054 3.492674 8.914860 48 H 4.844080 7.654272 9.803477 3.495211 7.231041 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530342 0.000000 14 C 1.531154 3.905100 3.073251 0.000000 15 C 1.505682 2.907369 3.874774 2.487379 0.000000 16 C 3.159624 3.104287 1.395763 3.823901 4.489788 17 C 3.571331 3.640445 1.397044 3.631526 4.920517 18 C 3.675442 4.447956 5.911969 4.279523 2.220753 19 C 4.439678 4.407254 2.451788 4.843039 5.827833 20 C 4.745803 4.806715 2.442544 4.686086 6.173134 21 C 4.908207 2.534499 3.629884 6.126949 5.435963 22 C 3.914557 4.584131 6.196349 4.756261 2.439078 23 C 5.073100 5.090641 2.798316 5.182666 6.530477 24 C 4.940821 5.567717 7.048561 5.332429 3.584192 25 C 5.644078 3.478100 4.237806 6.573178 6.146398 26 C 6.171472 6.703833 8.343150 6.608406 4.731174 27 C 5.220689 5.820164 7.063422 5.376939 4.121370 28 C 7.362930 7.831434 9.446994 7.683564 5.978547 29 C 6.583095 7.086889 8.333321 6.649089 5.506990 30 C 7.545432 8.004242 9.448402 7.706633 6.308485 31 C 8.919913 9.326015 10.747594 9.012802 7.719117 32 H 1.094335 2.818094 2.631793 2.150944 2.107862 33 H 2.796053 1.093026 3.466486 4.146350 2.575290 34 H 2.766661 1.089895 2.829638 4.236562 3.126331 35 H 2.166094 4.185090 3.545833 1.090911 2.745136 36 H 2.172297 4.240450 2.699918 1.093000 3.442557 37 H 2.164513 4.703019 4.013850 1.093143 2.718949 38 H 3.222070 2.408774 2.736467 3.782919 3.749741 39 H 3.760718 3.872407 2.130288 3.644010 4.947968 40 H 5.149925 5.091998 3.427693 5.618949 6.467340 41 H 5.629705 5.714104 3.427708 5.393027 7.031344 42 H 5.100564 2.874674 3.937490 6.406014 5.621942 43 H 4.948865 5.462843 7.198157 5.796421 3.499114 44 H 6.491055 4.461080 5.036189 7.287881 6.982679 45 H 6.358794 6.879179 8.610628 6.916165 4.862343 46 H 4.567009 5.222703 6.218390 4.615547 3.712667 47 H 8.302761 8.732959 10.430680 8.659038 6.875662 48 H 7.045932 7.519688 8.582960 6.977681 6.137401 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644535 6.823785 0.000000 19 C 1.385258 2.783524 8.003727 0.000000 20 C 2.758916 1.391670 8.158324 2.425333 0.000000 21 C 3.771548 4.309853 6.820043 4.534118 4.997559 22 C 6.660713 7.300262 1.373678 8.012935 8.565515 23 C 2.368882 2.386540 8.652920 1.387216 1.386336 24 C 7.919237 7.804680 1.470268 9.270598 9.173230 25 C 4.905297 4.346993 7.245176 5.578939 5.080785 26 C 9.131357 9.162627 2.511249 10.497058 10.527948 27 C 8.120314 7.586622 2.481812 9.422039 8.958021 28 C 10.327245 10.157319 3.780532 11.685490 11.535634 29 C 9.441327 8.755236 3.761825 10.726025 10.116298 30 C 10.472345 9.980835 4.273642 11.795668 11.354929 31 C 11.817822 11.198606 5.702537 13.126727 12.563007 32 H 2.737932 3.852547 4.308252 3.967818 4.819380 33 H 4.139407 4.492945 3.621668 5.471772 5.749705 34 H 2.893094 4.124676 4.785616 4.170444 5.119590 35 H 4.558654 3.845914 4.093758 5.577871 4.996517 36 H 3.360823 3.004090 5.346320 4.142322 3.846127 37 H 4.537181 4.632410 4.297352 5.498526 5.576800 38 H 4.024717 2.906760 4.932448 5.080702 4.227205 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153099 3.866886 8.654014 1.083416 3.411466 41 H 3.842972 2.165868 8.927861 3.401138 1.084138 42 H 3.702276 4.801585 7.094382 4.392816 5.368617 43 H 7.579189 8.339884 2.219944 8.920464 9.591682 44 H 5.792393 4.898231 7.949032 6.362539 5.538819 45 H 9.254306 9.553975 2.745193 10.622558 10.893549 46 H 7.358397 6.627600 2.668642 8.615047 7.987265 47 H 11.258203 11.187088 4.656342 12.625290 12.564214 48 H 9.781287 8.837852 4.629392 11.011244 10.165669 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073538 8.852810 0.000000 24 C 7.807988 2.539193 9.807578 0.000000 25 C 2.089958 7.664444 5.631892 7.932266 0.000000 26 C 8.857049 3.028821 11.109146 1.403415 9.055267 27 C 7.962222 3.776222 9.767656 1.402980 7.730320 28 C 9.890737 4.412160 12.213929 2.425587 9.874979 29 C 9.095141 4.958602 11.002267 2.426154 8.670744 30 C 10.003707 5.219999 12.171351 2.803583 9.704495 31 C 11.227632 6.625271 13.442003 4.232498 10.777974 32 H 4.949322 4.213000 4.839760 5.688345 6.038054 33 H 3.201250 3.825264 6.132860 4.645024 3.870572 34 H 2.647806 4.607901 5.110944 6.047212 4.137263 35 H 6.405305 4.866559 5.734302 4.896562 6.523021 36 H 6.152446 5.780684 4.321940 6.396366 6.579983 37 H 7.008546 4.632703 5.936068 5.357788 7.591883 38 H 3.678723 5.670397 5.129835 5.621454 3.142203 39 H 4.691801 7.284386 3.373665 7.428689 4.286342 40 H 5.045824 8.512331 2.162479 9.984706 6.327357 41 H 5.781859 9.438572 2.145062 9.846775 5.547305 42 H 1.081159 6.943682 5.168479 8.197917 3.149534 43 H 7.613171 1.080621 9.823963 2.948922 8.471217 44 H 3.135538 8.483208 6.223127 8.494792 1.081424 45 H 9.016616 2.732670 11.352777 2.165018 9.442236 46 H 7.353243 4.039889 8.862671 2.146716 7.014017 47 H 10.746606 5.072575 13.204198 3.408813 10.791490 48 H 9.416201 5.900277 11.155527 3.409578 8.763963 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809074 6.140964 8.076902 7.520174 8.393514 33 H 5.727309 4.951728 6.827940 6.189571 7.032406 34 H 7.076058 6.504480 8.294645 7.811336 8.625093 35 H 6.233216 4.686438 7.173820 5.873119 7.024611 36 H 7.689887 6.364709 8.749187 7.605093 8.717525 37 H 6.515955 5.551625 7.614037 6.803211 7.744571 38 H 6.946672 5.273881 7.800518 6.349331 7.545189 39 H 8.816278 7.031300 9.703129 8.107493 9.392803 40 H 11.152201 10.244755 12.389575 11.576158 12.589714 41 H 11.226819 9.501254 12.161815 10.581837 11.873461 42 H 9.178196 8.513810 10.292372 9.702695 10.536471 43 H 2.922020 4.322263 4.257989 5.323011 5.301394 44 H 9.616560 8.142267 10.323952 8.960393 10.027078 45 H 1.084986 3.404607 2.130702 3.874427 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793919 0.000000 33 H 8.349500 3.256750 0.000000 34 H 9.985996 2.608695 1.779508 0.000000 35 H 8.266599 3.059483 4.256096 4.744455 0.000000 36 H 9.996929 2.498634 4.714383 4.530201 1.776284 37 H 9.054080 2.475975 4.852738 4.878190 1.774342 38 H 8.712008 4.034416 2.594931 3.459951 3.484897 39 H 10.541855 4.311105 4.529482 4.582908 3.539241 40 H 13.947519 4.494090 6.149526 4.651346 6.448842 41 H 13.018720 5.798432 6.603175 6.119731 5.557040 42 H 11.806646 4.913067 3.585197 2.548467 6.841001 43 H 6.636063 5.145941 4.666831 5.390125 5.922845 44 H 11.003014 6.969290 4.764967 5.189423 7.118213 45 H 4.581693 6.841634 5.921462 7.089533 6.700850 46 H 4.598290 5.573134 4.474295 6.004387 3.824944 47 H 2.675034 8.954897 7.711444 9.130690 8.194659 48 H 2.675932 8.049133 6.686500 8.339389 6.087642 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.985389 4.818030 0.000000 39 H 3.156930 4.701299 2.419882 0.000000 40 H 4.946962 6.144646 6.058696 4.950903 0.000000 41 H 4.514752 6.282558 4.776333 2.500048 4.299844 42 H 6.419383 7.185852 4.509527 5.359271 4.685729 43 H 6.815901 5.592976 6.665698 8.345520 9.351617 44 H 7.263753 8.337790 3.666703 4.672422 7.145985 45 H 8.002539 6.731886 7.467780 9.319658 11.188629 46 H 5.531348 4.935357 4.372020 6.015890 9.490362 47 H 9.736093 8.529800 8.827667 10.759597 13.291314 48 H 7.849302 7.213652 6.441279 8.084041 11.919384 41 42 43 44 45 41 H 0.000000 42 H 6.242434 0.000000 43 H 10.483952 7.607974 0.000000 44 H 5.816739 4.166479 9.292100 0.000000 45 H 11.664035 9.214892 2.259814 10.086286 0.000000 46 H 8.483745 7.969149 4.792889 7.401139 4.297256 47 H 13.212225 11.100636 4.707230 11.247394 2.453508 48 H 10.526890 10.113287 6.344820 8.934409 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480895 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740138 0.0625202 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3891947151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2541 2085. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000446 -0.000002842 -0.000001863 2 9 0.000000367 -0.000001853 -0.000000393 3 9 -0.000000379 0.000001208 0.000000215 4 8 -0.000000123 0.000001276 0.000000460 5 7 -0.000000416 -0.000000322 0.000002661 6 7 -0.000000004 -0.000000557 -0.000001048 7 7 0.000000272 0.000000212 0.000003123 8 7 0.000000047 -0.000001056 0.000004959 9 7 -0.000000456 0.000001853 -0.000000492 10 6 -0.000000151 -0.000000005 0.000000337 11 6 0.000000110 -0.000000318 -0.000001341 12 6 0.000000209 -0.000001090 0.000001062 13 6 -0.000000240 0.000000368 0.000000073 14 6 -0.000000140 0.000000880 -0.000002344 15 6 0.000000288 -0.000000499 -0.000001450 16 6 0.000000285 -0.000000602 -0.000000151 17 6 -0.000000213 0.000001689 0.000000637 18 6 0.000000260 -0.000000931 -0.000001601 19 6 -0.000000053 -0.000000347 -0.000000152 20 6 -0.000000412 0.000001956 0.000000486 21 6 0.000000254 -0.000001671 0.000003286 22 6 0.000000495 -0.000002190 -0.000001565 23 6 0.000000017 0.000000949 0.000000381 24 6 0.000000166 -0.000000431 -0.000001206 25 6 -0.000000207 0.000000068 0.000004245 26 6 0.000000198 -0.000001104 -0.000001538 27 6 -0.000000222 0.000000884 -0.000000727 28 6 -0.000000003 -0.000000601 -0.000001182 29 6 -0.000000324 0.000001507 -0.000000565 30 6 -0.000000135 0.000000787 -0.000000879 31 6 0.000000036 0.000001486 -0.000000793 32 1 0.000000285 -0.000001158 -0.000001653 33 1 0.000000148 -0.000001197 0.000001194 34 1 0.000000330 -0.000001975 0.000000808 35 1 -0.000000275 0.000001679 -0.000001978 36 1 -0.000000156 0.000001306 -0.000002279 37 1 -0.000000020 0.000000577 -0.000003382 38 1 -0.000000264 0.000001396 0.000001436 39 1 -0.000000489 0.000002446 0.000000693 40 1 0.000000260 -0.000001157 -0.000000248 41 1 -0.000000586 0.000002989 0.000000712 42 1 0.000000364 -0.000002313 0.000002956 43 1 0.000000695 -0.000003159 -0.000001808 44 1 -0.000000341 0.000001103 0.000005092 45 1 0.000000461 -0.000002177 -0.000001775 46 1 -0.000000227 0.000001487 -0.000000610 47 1 0.000000300 -0.000001119 -0.000001456 48 1 -0.000000455 0.000002568 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005092 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000074 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= -2.73D-11 DEPred=-6.39D-12 R= 4.27D+00 Trust test= 4.27D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-7.63796507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26934 0.73066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00000 0.00000 -0.00000 0.00000 3.30838 R2 3.23650 0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 -0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 0.00000 0.00000 2.55349 R8 2.73907 -0.00000 -0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 -0.00000 -0.00000 0.00000 -0.00000 2.53692 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 -0.00000 0.00000 -0.00000 0.00000 2.60267 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.50162 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0.00000 -0.00000 2.04870 R32 2.59588 0.00000 0.00000 0.00000 0.00000 2.59588 R33 2.77840 -0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 -0.00000 0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R38 2.04309 -0.00000 -0.00000 0.00000 -0.00000 2.04309 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R42 2.04360 0.00000 0.00000 -0.00000 0.00000 2.04360 R43 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61902 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 0.00000 -0.00000 0.00000 0.00000 2.65138 R48 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R49 2.64926 0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.281556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718963 2.571736 2 9 0 -3.568843 -1.114878 1.743978 3 9 0 -7.012117 -1.112371 -1.424083 4 8 0 -0.871095 0.270619 -1.266940 5 7 0 -2.118249 2.042416 0.710890 6 7 0 1.546819 -1.022798 0.238435 7 7 0 -1.809862 2.736462 -0.406726 8 7 0 -3.471563 3.764273 0.718466 9 7 0 8.643709 0.965855 -1.664665 10 6 0 -1.558202 -0.216467 -0.142142 11 6 0 -0.888703 -1.568574 0.262964 12 6 0 -1.428084 0.804228 1.013345 13 6 0 -3.036805 -0.461677 -0.473977 14 6 0 -0.805898 -2.525819 -0.929201 15 6 0 0.475538 -1.388870 0.874218 16 6 0 -3.968699 -0.894942 0.470486 17 6 0 -3.518007 -0.261950 -1.770236 18 6 0 2.648907 -0.973434 1.062963 19 6 0 -5.305006 -1.120572 0.183584 20 6 0 -4.850696 -0.475116 -2.109717 21 6 0 -3.110349 2.667023 1.365001 22 6 0 2.401548 -1.319447 2.369133 23 6 0 -5.723648 -0.901296 -1.120650 24 6 0 3.943672 -0.566211 0.497772 25 6 0 -2.651660 3.756998 -0.358218 26 6 0 5.123765 -0.594135 1.256834 27 6 0 4.009824 -0.135966 -0.835969 28 6 0 6.332508 -0.201085 0.706615 29 6 0 5.213789 0.258797 -1.397588 30 6 0 6.385040 0.229455 -0.627713 31 6 0 7.630013 0.635290 -1.199673 32 1 0 -1.532179 -2.011899 1.029104 33 1 0 -0.368559 1.026911 1.163425 34 1 0 -1.846970 0.412231 1.940030 35 1 0 -0.149324 -2.116077 -1.698036 36 1 0 -1.796408 -2.689589 -1.361312 37 1 0 -0.407162 -3.491249 -0.606840 38 1 0 -1.060917 1.227219 -1.329401 39 1 0 -2.812355 0.062977 -2.526411 40 1 0 -5.990989 -1.455118 0.952542 41 1 0 -5.211081 -0.316722 -3.119860 42 1 0 -3.525300 2.297363 2.292401 43 1 0 3.084628 -1.357242 3.205623 44 1 0 -2.664891 4.518223 -1.126229 45 1 0 5.105332 -0.931604 2.287838 46 1 0 3.098903 -0.115181 -1.423511 47 1 0 7.238906 -0.227575 1.301987 48 1 0 5.253834 0.591299 -2.429490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437275 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617023 4.273531 6.296785 0.000000 5 N 5.082211 3.624913 6.201671 2.933678 0.000000 6 N 2.562475 5.333398 8.719367 3.128160 4.801195 7 N 5.938618 4.748933 6.550724 2.775182 1.351247 8 N 7.163050 4.986707 6.395912 4.786428 2.190048 9 N 9.353605 12.848919 15.794992 9.548457 11.073481 10 C 3.865673 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095544 6.367923 2.392393 3.840790 12 C 3.678657 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914547 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746467 3.664070 18 C 2.538467 6.256533 9.976978 4.400742 5.651998 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965205 3.828396 6.106276 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143883 5.872006 23 C 7.496051 3.590946 1.340439 4.994202 5.001887 24 C 3.979873 7.634916 11.136477 5.195813 6.602820 25 C 7.080378 5.384759 6.622719 4.018835 2.089812 26 C 4.705028 8.721807 12.439273 6.561675 7.726333 27 C 4.975407 8.065394 11.080722 4.916748 6.685162 28 C 6.079800 9.997395 13.544347 7.483938 8.743490 29 C 6.293331 9.428205 12.302584 6.086299 7.834907 30 C 6.767833 10.320462 13.487717 7.284353 8.796852 31 C 8.192770 11.710788 14.747767 8.509192 10.032889 32 H 2.768925 2.337454 6.070997 3.304351 4.108796 33 H 3.281912 3.894370 7.443694 2.594455 2.073030 34 H 3.417224 2.309836 6.349835 3.355151 2.059582 35 H 4.381177 4.954086 6.941210 2.530437 5.193520 36 H 4.784083 3.906925 5.449328 3.102892 5.175854 37 H 3.818358 4.601055 7.067699 3.847416 5.940174 38 H 5.212752 4.606601 6.395266 0.977250 2.438296 39 H 6.468847 4.493978 4.498285 2.323332 3.857471 40 H 6.936273 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871467 3.456307 6.131593 4.880718 2.132128 43 H 2.447494 6.816438 11.110284 6.188820 6.697111 44 H 8.014272 6.386473 7.119738 4.612986 3.131045 45 H 4.436514 8.693140 12.674525 7.056873 7.969421 46 H 4.904955 7.449243 10.160074 3.991772 6.035691 47 H 6.779534 10.853115 14.536367 8.521719 9.646688 48 H 7.116724 9.908002 12.424447 6.242525 8.143423 6 7 8 9 10 6 N 0.000000 7 N 5.080903 0.000000 8 N 6.952024 2.254707 0.000000 9 N 7.611989 10.676825 12.660580 0.000000 10 C 3.230505 2.975420 4.499765 10.382435 0.000000 11 C 2.496044 4.453129 5.942887 10.050172 1.562221 12 C 3.576109 2.428145 3.608965 10.422998 1.547222 13 C 4.672472 3.426077 4.412436 11.827510 1.535093 14 C 3.026173 5.382613 7.027506 10.100880 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521877 4.314762 4.692220 12.926494 2.578010 17 C 5.501464 3.710443 4.733526 12.223992 2.548253 18 C 1.377274 5.983639 7.747561 6.865744 4.441289 19 C 6.852742 5.238436 5.244933 14.224480 3.868080 20 C 6.836809 4.739312 5.279493 13.578417 3.844316 21 C 6.047573 2.198887 1.323798 12.256864 3.604879 22 C 2.314830 6.472385 7.941181 7.775520 4.816917 23 C 7.397402 5.390797 5.497433 14.498384 4.333290 24 C 2.453698 6.695440 8.589965 5.395712 5.549993 25 C 6.389810 1.323809 1.353345 11.708230 4.126834 26 C 3.743719 7.869910 9.652214 4.833087 6.837284 27 C 2.829701 6.504140 8.579003 4.834629 5.611665 28 C 4.878241 8.727365 10.575634 3.510892 7.936242 29 C 4.214941 7.513475 9.602156 3.512208 6.903759 30 C 5.072153 8.572650 10.557451 2.592130 7.970553 31 C 6.467045 9.703346 11.692510 1.163215 9.288012 32 H 3.329219 4.968465 6.100973 10.939474 2.143845 33 H 2.953911 2.732269 4.161703 9.445782 2.160034 34 H 4.058637 3.303134 3.920167 11.106515 2.194103 35 H 2.796798 5.288856 7.173233 9.317555 2.830948 36 H 4.063809 5.509396 6.984551 11.065728 2.767571 37 H 3.259721 6.386861 7.986838 10.144113 3.502147 38 H 3.784306 1.920954 4.054827 9.713932 1.934194 39 H 5.275005 3.556062 4.966224 11.523853 2.708455 40 H 7.583890 6.074436 5.800374 15.062711 4.730981 41 H 7.579307 5.315197 5.866276 13.989918 4.713850 42 H 6.400675 3.228130 2.152204 12.865304 4.014451 43 H 3.358708 7.332361 8.683289 7.747249 5.836504 44 H 7.092511 2.103195 2.149898 11.865650 4.960894 45 H 4.107479 8.278604 9.903399 5.634070 7.128738 46 H 2.448428 5.767295 7.925229 5.654349 4.831231 47 H 5.844945 9.673955 11.445064 3.492674 8.914861 48 H 4.844079 7.654352 9.803568 3.495211 7.231064 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447966 5.911972 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745804 4.806714 2.442544 4.686084 6.173134 21 C 4.908205 2.534498 3.629878 6.126946 5.435965 22 C 3.914558 4.584129 6.196348 4.756265 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567736 7.048566 5.332423 3.584192 25 C 5.644077 3.478100 4.237801 6.573177 6.146400 26 C 6.171473 6.703837 8.343151 6.608408 4.731174 27 C 5.220688 5.820204 7.063434 5.376920 4.121369 28 C 7.362930 7.831446 9.446997 7.683563 5.978547 29 C 6.583094 7.086930 8.333334 6.649069 5.506990 30 C 7.545432 8.004270 9.448411 7.706622 6.308485 31 C 8.919913 9.326045 10.747604 9.012789 7.719117 32 H 1.094335 2.818093 2.631795 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749740 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618943 6.467340 41 H 5.629706 5.714103 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937484 6.406009 5.621945 43 H 4.948865 5.462839 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036184 7.287880 6.982680 45 H 6.358797 6.879169 8.610624 6.916177 4.862345 46 H 4.567007 5.222757 6.218408 4.615517 3.712666 47 H 8.302763 8.732963 10.430680 8.659042 6.875662 48 H 7.045929 7.519740 8.582977 6.977654 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644539 6.823786 0.000000 19 C 1.385258 2.783524 8.003730 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771541 4.309846 6.820057 4.534109 4.997550 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919243 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346987 7.245189 5.578932 5.080777 26 C 9.131359 9.162626 2.511250 10.497060 10.527948 27 C 8.120325 7.586630 2.481812 9.422048 8.958027 28 C 10.327248 10.157320 3.780532 11.685494 11.535635 29 C 9.441340 8.755245 3.761825 10.726035 10.116304 30 C 10.472354 9.980840 4.273642 11.795675 11.354933 31 C 11.817832 11.198613 5.702538 13.126735 12.563012 32 H 2.737933 3.852550 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621681 5.471771 5.749704 34 H 2.893094 4.124676 4.785627 4.170443 5.119589 35 H 4.558649 3.845910 4.093757 5.577865 4.996512 36 H 3.360816 3.004090 5.346319 4.142315 3.846125 37 H 4.537177 4.632409 4.297347 5.498522 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702269 4.801578 7.094397 4.392806 5.368608 43 H 7.579190 8.339882 2.219944 8.920465 9.591681 44 H 5.792388 4.898224 7.949044 6.362533 5.538810 45 H 9.254304 9.553971 2.745194 10.622557 10.893546 46 H 7.358413 6.627613 2.668642 8.615060 7.987274 47 H 11.258204 11.187087 4.656342 12.625292 12.564213 48 H 9.781303 8.837864 4.629392 11.011256 10.165678 21 22 23 24 25 21 C 0.000000 22 C 6.876135 0.000000 23 C 5.073529 8.852810 0.000000 24 C 7.808014 2.539194 9.807580 0.000000 25 C 2.089958 7.664441 5.631883 7.932292 0.000000 26 C 8.857058 3.028821 11.109147 1.403415 9.055274 27 C 7.962278 3.776223 9.767663 1.402980 7.730381 28 C 9.890757 4.412160 12.213930 2.425587 9.874998 29 C 9.095203 4.958603 11.002274 2.426154 8.670813 30 C 10.003751 5.219999 12.171355 2.803583 9.704542 31 C 11.227683 6.625272 13.442009 4.232498 10.778029 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825261 6.132859 4.645047 3.870572 34 H 2.647805 4.607900 5.110943 6.047230 4.137262 35 H 6.405303 4.866562 5.734296 4.896557 6.523021 36 H 6.152440 5.780687 4.321935 6.396361 6.579980 37 H 7.008543 4.632709 5.936065 5.357777 7.591881 38 H 3.678724 5.670390 5.129835 5.621464 3.142204 39 H 4.691796 7.284383 3.373665 7.428691 4.286336 40 H 5.045816 8.512333 2.162479 9.984711 6.327350 41 H 5.781850 9.438571 2.145062 9.846776 5.547297 42 H 1.081159 6.943683 5.168469 8.197944 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471211 44 H 3.135537 8.483204 6.223118 8.494818 1.081424 45 H 9.016604 2.732669 11.352775 2.165018 9.442220 46 H 7.353316 4.039890 8.862680 2.146716 7.014100 47 H 10.746615 5.072575 13.204199 3.408813 10.791497 48 H 9.416281 5.900278 11.155537 3.409577 8.764055 26 27 28 29 30 26 C 0.000000 27 C 2.414665 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427074 0.000000 30 C 2.412598 2.412168 1.403052 1.401925 0.000000 31 C 3.718493 3.719259 2.452952 2.453376 1.428915 32 H 6.809075 6.140962 8.076902 7.520172 8.393513 33 H 5.727315 4.951777 6.827954 6.189620 7.032440 34 H 7.076064 6.504516 8.294658 7.811374 8.625120 35 H 6.233220 4.686417 7.173819 5.873098 7.024601 36 H 7.689890 6.364692 8.749186 7.605075 8.717515 37 H 6.515958 5.551593 7.614033 6.803178 7.744552 38 H 6.946670 5.273913 7.800522 6.349365 7.545208 39 H 8.816277 7.031308 9.703129 8.107501 9.392808 40 H 11.152203 10.244764 12.389579 11.576168 12.589721 41 H 11.226818 9.501258 12.161815 10.581842 11.873463 42 H 9.178207 8.513864 10.292393 9.702755 10.536515 43 H 2.922018 4.322265 4.257989 5.323012 5.301395 44 H 9.616566 8.142330 10.323971 8.960466 10.027128 45 H 1.084986 3.404607 2.130701 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874423 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793917 0.000000 33 H 8.349536 3.256750 0.000000 34 H 9.986026 2.608694 1.779508 0.000000 35 H 8.266587 3.059483 4.256101 4.744456 0.000000 36 H 9.996918 2.498634 4.714385 4.530198 1.776284 37 H 9.054058 2.475975 4.852741 4.878190 1.774342 38 H 8.712030 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311108 4.529481 4.582908 3.539239 40 H 13.947528 4.494091 6.149525 4.651345 6.448836 41 H 13.018723 5.798435 6.603174 6.119730 5.557036 42 H 11.806696 4.913063 3.585199 2.548466 6.840998 43 H 6.636064 5.145942 4.666826 5.390123 5.922850 44 H 11.003073 6.969288 4.764967 5.189422 7.118214 45 H 4.581693 6.841636 5.921449 7.089525 6.700863 46 H 4.598290 5.573130 4.474361 6.004435 3.824908 47 H 2.675034 8.954898 7.711449 9.130695 8.194664 48 H 2.675932 8.049130 6.686561 8.339436 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985392 4.818031 0.000000 39 H 3.156933 4.701300 2.419881 0.000000 40 H 4.946953 6.144641 6.058696 4.950903 0.000000 41 H 4.514752 6.282557 4.776333 2.500048 4.299844 42 H 6.419375 7.185848 4.509528 5.359265 4.685718 43 H 6.815905 5.592983 6.665690 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672416 7.145978 45 H 8.002550 6.731904 7.467768 9.319654 11.188628 46 H 5.531321 4.935310 4.372070 6.015904 9.490374 47 H 9.736096 8.529803 8.827666 10.759595 13.291316 48 H 7.849277 7.213608 6.441325 8.084053 11.919396 41 42 43 44 45 41 H 0.000000 42 H 6.242425 0.000000 43 H 10.483950 7.607974 0.000000 44 H 5.816730 4.166479 9.292093 0.000000 45 H 11.664032 9.214882 2.259810 10.086269 0.000000 46 H 8.483752 7.969218 4.792891 7.401225 4.297257 47 H 13.212224 11.100647 4.707228 11.247400 2.453507 48 H 10.526897 10.113363 6.344822 8.934508 4.959281 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740144 0.0625199 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3887607350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2457 712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3049 1942. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 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 0.000000553 -0.000002588 -0.000001773 2 9 0.000000355 -0.000001881 -0.000000377 3 9 -0.000000211 0.000001225 0.000000270 4 8 -0.000000252 0.000001241 0.000000531 5 7 0.000000240 -0.000000873 0.000002408 6 7 0.000000087 -0.000000190 -0.000001236 7 7 -0.000000253 0.000000391 0.000003234 8 7 0.000000045 -0.000000723 0.000004400 9 7 -0.000000340 0.000001903 -0.000000529 10 6 0.000000013 0.000000106 0.000000134 11 6 0.000000103 -0.000000306 -0.000001337 12 6 0.000000150 -0.000001083 0.000001175 13 6 -0.000000036 0.000000375 0.000000209 14 6 -0.000000100 0.000000898 -0.000002306 15 6 0.000000175 -0.000000911 -0.000001408 16 6 0.000000106 -0.000000619 -0.000000031 17 6 -0.000000356 0.000001668 0.000000418 18 6 0.000000245 -0.000001042 -0.000001308 19 6 0.000000043 -0.000000353 -0.000000077 20 6 -0.000000376 0.000001971 0.000000515 21 6 0.000000139 -0.000001473 0.000003404 22 6 0.000000482 -0.000002342 -0.000001734 23 6 -0.000000193 0.000000954 0.000000218 24 6 0.000000079 -0.000000419 -0.000001220 25 6 -0.000000155 0.000000205 0.000004425 26 6 0.000000234 -0.000001157 -0.000001463 27 6 -0.000000144 0.000000934 -0.000000766 28 6 0.000000151 -0.000000575 -0.000001245 29 6 -0.000000317 0.000001546 -0.000000642 30 6 -0.000000165 0.000000777 -0.000000832 31 6 -0.000000154 0.000001428 -0.000000722 32 1 0.000000235 -0.000001105 -0.000001654 33 1 0.000000186 -0.000001208 0.000001194 34 1 0.000000343 -0.000002042 0.000000867 35 1 -0.000000250 0.000001691 -0.000002024 36 1 -0.000000183 0.000001302 -0.000002296 37 1 -0.000000011 0.000000576 -0.000003358 38 1 -0.000000279 0.000001267 0.000001537 39 1 -0.000000462 0.000002447 0.000000674 40 1 0.000000219 -0.000001147 -0.000000266 41 1 -0.000000559 0.000002980 0.000000743 42 1 0.000000335 -0.000002464 0.000003132 43 1 0.000000613 -0.000003174 -0.000001870 44 1 -0.000000337 0.000001027 0.000005161 45 1 0.000000458 -0.000002201 -0.000001801 46 1 -0.000000257 0.000001513 -0.000000600 47 1 0.000000257 -0.000001143 -0.000001486 48 1 -0.000000456 0.000002593 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005161 RMS 0.000001399 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 0.000000025 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 5.05D-11 DEPred=-2.28D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.11862219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67292 0.32708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 0.00000 -0.00000 0.00000 -0.00000 3.30838 R2 3.23650 -0.00000 -0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R5 2.65541 -0.00000 -0.00000 0.00000 -0.00000 2.65541 R6 1.84673 -0.00000 -0.00000 0.00000 -0.00000 1.84673 R7 2.55349 -0.00000 -0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 0.00000 2.73907 R9 2.53692 0.00000 0.00000 -0.00000 0.00000 2.53692 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60267 0.00000 -0.00000 -0.00000 -0.00000 2.60267 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 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D98 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 -0.00000 -0.00000 0.00000 -0.00000 3.13800 D101 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D102 0.01134 0.00000 0.00000 0.00000 0.00000 0.01134 D103 0.00402 -0.00000 0.00000 0.00000 0.00000 0.00402 D104 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D105 3.13781 -0.00000 -0.00000 -0.00000 -0.00000 3.13781 D106 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D109 -0.00208 0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D110 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D111 3.13288 0.00000 -0.00000 -0.00000 -0.00000 3.13288 D112 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D120 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000008 0.000004 NO Predicted change in Energy=-3.242686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571736 2 9 0 -3.568843 -1.114874 1.743979 3 9 0 -7.012118 -1.112371 -1.424080 4 8 0 -0.871095 0.270615 -1.266942 5 7 0 -2.118246 2.042416 0.710886 6 7 0 1.546818 -1.022799 0.238436 7 7 0 -1.809860 2.736460 -0.406732 8 7 0 -3.471558 3.764275 0.718460 9 7 0 8.643706 0.965864 -1.664662 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568575 0.262965 12 6 0 -1.428083 0.804228 1.013343 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805900 -2.525822 -0.929199 15 6 0 0.475537 -1.388871 0.874219 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518008 -0.261953 -1.770235 18 6 0 2.648907 -0.973435 1.062964 19 6 0 -5.305006 -1.120570 0.183586 20 6 0 -4.850696 -0.475119 -2.109716 21 6 0 -3.110344 2.667026 1.364996 22 6 0 2.401548 -1.319450 2.369134 23 6 0 -5.723648 -0.901296 -1.120648 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651656 3.756997 -0.358225 26 6 0 5.123766 -0.594147 1.256831 27 6 0 4.009820 -0.135952 -0.835965 28 6 0 6.332509 -0.201095 0.706612 29 6 0 5.213785 0.258813 -1.397582 30 6 0 6.385038 0.229460 -0.627711 31 6 0 7.630011 0.635297 -1.199671 32 1 0 -1.532180 -2.011898 1.029106 33 1 0 -0.368557 1.026911 1.163422 34 1 0 -1.846969 0.412233 1.940028 35 1 0 -0.149325 -2.116081 -1.698034 36 1 0 -1.796409 -2.689592 -1.361309 37 1 0 -0.407164 -3.491251 -0.606836 38 1 0 -1.060916 1.227215 -1.329405 39 1 0 -2.812355 0.062972 -2.526412 40 1 0 -5.990989 -1.455114 0.952545 41 1 0 -5.211082 -0.316727 -3.119859 42 1 0 -3.525296 2.297369 2.292398 43 1 0 3.084628 -1.357244 3.205623 44 1 0 -2.664887 4.518221 -1.126237 45 1 0 5.105335 -0.931628 2.287831 46 1 0 3.098898 -0.115158 -1.423503 47 1 0 7.238908 -0.227594 1.301982 48 1 0 5.253828 0.591326 -2.429481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801192 7 N 5.938620 4.748933 6.550724 2.775182 1.351247 8 N 7.163052 4.986708 6.395914 4.786428 2.190048 9 N 9.353604 12.848917 15.794991 9.548455 11.073473 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976978 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828397 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136476 5.195812 6.602817 25 C 7.080381 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721807 12.439273 6.561677 7.726336 27 C 4.975406 8.065391 11.080721 4.916744 6.685150 28 C 6.079799 9.997395 13.544347 7.483939 8.743491 29 C 6.293331 9.428202 12.302583 6.086294 7.834894 30 C 6.767833 10.320460 13.487716 7.284351 8.796846 31 C 8.192770 11.710786 14.747767 8.509190 10.032882 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281915 3.894370 7.443694 2.594455 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102891 5.175855 37 H 3.818356 4.601056 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871470 3.456307 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188821 6.697112 44 H 8.014274 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056877 7.969430 46 H 4.904955 7.449238 10.160072 3.991763 6.035672 47 H 6.779534 10.853115 14.536367 8.521721 9.646693 48 H 7.116723 9.907998 12.424445 6.242519 8.143405 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611989 10.676817 12.660569 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422992 1.547222 13 C 4.672472 3.426077 4.412437 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100883 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692221 12.926492 2.578010 17 C 5.501464 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244935 14.224479 3.868080 20 C 6.836809 4.739312 5.279495 13.578417 3.844316 21 C 6.047571 2.198887 1.323798 12.256855 3.604879 22 C 2.314830 6.472387 7.941181 7.775520 4.816918 23 C 7.397402 5.390797 5.497434 14.498383 4.333290 24 C 2.453697 6.695437 8.589961 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708220 4.126834 26 C 3.743719 7.869914 9.652217 4.833087 6.837285 27 C 2.829702 6.504127 8.578988 4.834629 5.611661 28 C 4.878240 8.727367 10.575634 3.510892 7.936243 29 C 4.214942 7.513462 9.602140 3.512208 6.903755 30 C 5.072153 8.572644 10.557442 2.592131 7.970551 31 C 6.467045 9.703339 11.692501 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953908 2.732269 4.161703 9.445775 2.160033 34 H 4.058635 3.303134 3.920167 11.106510 2.194103 35 H 2.796798 5.288856 7.173233 9.317558 2.830948 36 H 4.063810 5.509396 6.984552 11.065730 2.767571 37 H 3.259722 6.386860 7.986839 10.144118 3.502147 38 H 3.784305 1.920953 4.054827 9.713928 1.934194 39 H 5.275004 3.556063 4.966225 11.523852 2.708455 40 H 7.583890 6.074436 5.800375 15.062709 4.730981 41 H 7.579307 5.315197 5.866278 13.989917 4.713850 42 H 6.400672 3.228130 2.152204 12.865295 4.014451 43 H 3.358708 7.332362 8.683290 7.747248 5.836504 44 H 7.092509 2.103195 2.149898 11.865640 4.960894 45 H 4.107478 8.278614 9.903410 5.634070 7.128741 46 H 2.448429 5.767274 7.925207 5.654349 4.831224 47 H 5.844944 9.673961 11.445069 3.492674 8.914862 48 H 4.844079 7.654332 9.803546 3.495211 7.231058 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171472 6.703839 8.343151 6.608406 4.731174 27 C 5.220688 5.820194 7.063431 5.376925 4.121370 28 C 7.362930 7.831446 9.446997 7.683562 5.978547 29 C 6.583095 7.086921 8.333331 6.649074 5.506990 30 C 7.545432 8.004266 9.448409 7.706624 6.308485 31 C 8.919913 9.326040 10.747602 9.012792 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358795 6.879176 8.610626 6.916172 4.862344 46 H 4.567008 5.222743 6.218403 4.615526 3.712667 47 H 8.302762 8.732966 10.430682 8.659039 6.875662 48 H 7.045930 7.519727 8.582973 6.977662 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820056 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131360 9.162627 2.511249 10.497060 10.527949 27 C 8.120322 7.586628 2.481812 9.422046 8.958026 28 C 10.327248 10.157320 3.780532 11.685494 11.535635 29 C 9.441337 8.755243 3.761825 10.726032 10.116303 30 C 10.472353 9.980839 4.273642 11.795674 11.354932 31 C 11.817830 11.198612 5.702538 13.126734 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471771 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142316 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094395 4.392808 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792389 4.898225 7.949043 6.362533 5.538811 45 H 9.254305 9.553973 2.745193 10.622558 10.893547 46 H 7.358409 6.627609 2.668642 8.615056 7.987271 47 H 11.258205 11.187088 4.656342 12.625292 12.564214 48 H 9.781299 8.837861 4.629392 11.011253 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808010 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932288 0.000000 26 C 8.857061 3.028821 11.109147 1.403415 9.055278 27 C 7.962265 3.776223 9.767661 1.402980 7.730366 28 C 9.890757 4.412160 12.213930 2.425587 9.874999 29 C 9.095189 4.958603 11.002273 2.426154 8.670798 30 C 10.003744 5.219999 12.171355 2.803583 9.704534 31 C 11.227674 6.625272 13.442008 4.232498 10.778020 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645044 3.870572 34 H 2.647805 4.607901 5.110943 6.047227 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357778 7.591881 38 H 3.678724 5.670392 5.129835 5.621462 3.142204 39 H 4.691797 7.284383 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984710 6.327350 41 H 5.781852 9.438571 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197940 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471213 44 H 3.135537 8.483205 6.223119 8.494815 1.081424 45 H 9.016614 2.732669 11.352776 2.165018 9.442231 46 H 7.353296 4.039890 8.862677 2.146716 7.014077 47 H 10.746619 5.072575 13.204199 3.408813 10.791502 48 H 9.416261 5.900277 11.155535 3.409578 8.764032 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727318 4.951766 6.827955 6.189609 7.032434 34 H 7.076066 6.504507 8.294658 7.811365 8.625116 35 H 6.233217 4.686423 7.173818 5.873103 7.024603 36 H 7.689888 6.364696 8.749185 7.605080 8.717517 37 H 6.515954 5.551602 7.614032 6.803186 7.744555 38 H 6.946673 5.273905 7.800524 6.349357 7.545205 39 H 8.816278 7.031305 9.703129 8.107499 9.392807 40 H 11.152203 10.244761 12.389579 11.576166 12.589720 41 H 11.226819 9.501257 12.161815 10.581840 11.873463 42 H 9.178209 8.513851 10.292393 9.702742 10.536508 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616570 8.142315 10.323972 8.960449 10.027120 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349530 3.256750 0.000000 34 H 9.986021 2.608694 1.779508 0.000000 35 H 8.266590 3.059483 4.256101 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054062 2.475975 4.852741 4.878191 1.774342 38 H 8.712027 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311107 4.529481 4.582908 3.539239 40 H 13.947526 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798435 6.603174 6.119730 5.557036 42 H 11.806688 4.913064 3.585198 2.548466 6.840999 43 H 6.636064 5.145942 4.666827 5.390124 5.922849 44 H 11.003063 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921458 7.089531 6.700858 46 H 4.598290 5.573131 4.474343 6.004422 3.824919 47 H 2.675034 8.954897 7.711453 9.130698 8.194661 48 H 2.675932 8.049131 6.686546 8.339425 6.087621 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665692 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002545 6.731895 7.467774 9.319655 11.188629 46 H 5.531330 4.935324 4.372056 6.015900 9.490370 47 H 9.736093 8.529799 8.827669 10.759597 13.291316 48 H 7.849284 7.213620 6.441313 8.084050 11.919393 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292095 0.000000 45 H 11.664033 9.214891 2.259811 10.086280 0.000000 46 H 8.483750 7.969200 4.792890 7.401201 4.297257 47 H 13.212225 11.100651 4.707229 11.247407 2.453507 48 H 10.526895 10.113344 6.344821 8.934483 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3888345612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 586. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2310 1076. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 722. Error on total polarization charges = 0.00890 SCF Done: E(RAPF) = -1794.20610627 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000002594 -0.000001783 2 9 0.000000355 -0.000001883 -0.000000378 3 9 -0.000000223 0.000001223 0.000000264 4 8 -0.000000243 0.000001238 0.000000526 5 7 0.000000157 -0.000000837 0.000002483 6 7 0.000000057 -0.000000223 -0.000001239 7 7 -0.000000188 0.000000368 0.000003222 8 7 0.000000045 -0.000000793 0.000004455 9 7 -0.000000302 0.000001909 -0.000000547 10 6 -0.000000006 0.000000086 0.000000148 11 6 0.000000100 -0.000000310 -0.000001325 12 6 0.000000156 -0.000001085 0.000001166 13 6 -0.000000057 0.000000374 0.000000204 14 6 -0.000000100 0.000000895 -0.000002306 15 6 0.000000184 -0.000000891 -0.000001416 16 6 0.000000112 -0.000000611 -0.000000057 17 6 -0.000000342 0.000001671 0.000000444 18 6 0.000000238 -0.000001029 -0.000001329 19 6 0.000000052 -0.000000355 -0.000000074 20 6 -0.000000376 0.000001973 0.000000510 21 6 0.000000158 -0.000001479 0.000003373 22 6 0.000000469 -0.000002346 -0.000001696 23 6 -0.000000180 0.000000950 0.000000235 24 6 0.000000091 -0.000000416 -0.000001223 25 6 -0.000000184 0.000000251 0.000004398 26 6 0.000000294 -0.000001136 -0.000001456 27 6 -0.000000119 0.000000946 -0.000000817 28 6 0.000000158 -0.000000523 -0.000001378 29 6 -0.000000181 0.000001533 -0.000000572 30 6 -0.000000079 0.000000800 -0.000000874 31 6 -0.000000412 0.000001348 -0.000000604 32 1 0.000000244 -0.000001104 -0.000001658 33 1 0.000000189 -0.000001207 0.000001193 34 1 0.000000346 -0.000002037 0.000000858 35 1 -0.000000250 0.000001691 -0.000002024 36 1 -0.000000180 0.000001302 -0.000002295 37 1 -0.000000012 0.000000579 -0.000003360 38 1 -0.000000280 0.000001283 0.000001530 39 1 -0.000000464 0.000002454 0.000000673 40 1 0.000000222 -0.000001150 -0.000000269 41 1 -0.000000563 0.000002983 0.000000740 42 1 0.000000349 -0.000002449 0.000003093 43 1 0.000000626 -0.000003170 -0.000001858 44 1 -0.000000333 0.000001029 0.000005158 45 1 0.000000446 -0.000002185 -0.000001783 46 1 -0.000000267 0.000001496 -0.000000604 47 1 0.000000222 -0.000001131 -0.000001482 48 1 -0.000000472 0.000002563 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000018 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -3.82D-11 DEPred=-3.24D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00120 0.00186 0.00305 0.00346 0.00517 Eigenvalues --- 0.00561 0.00950 0.01283 0.01492 0.01566 Eigenvalues --- 0.01806 0.01923 0.01988 0.02059 0.02067 Eigenvalues --- 0.02126 0.02136 0.02159 0.02163 0.02179 Eigenvalues --- 0.02189 0.02193 0.02202 0.02231 0.02242 Eigenvalues --- 0.02245 0.02261 0.02269 0.02298 0.02475 Eigenvalues --- 0.02506 0.02708 0.02885 0.03851 0.04245 Eigenvalues --- 0.04794 0.04965 0.05401 0.05598 0.05683 Eigenvalues --- 0.05746 0.05920 0.06032 0.06531 0.06926 Eigenvalues --- 0.07411 0.08125 0.08217 0.09329 0.12270 Eigenvalues --- 0.14204 0.14833 0.15699 0.15967 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16095 0.16124 0.16922 0.17345 Eigenvalues --- 0.17835 0.18786 0.20204 0.21885 0.22196 Eigenvalues --- 0.22706 0.22788 0.23366 0.23872 0.24102 Eigenvalues --- 0.24218 0.24641 0.24820 0.24953 0.25023 Eigenvalues --- 0.25192 0.25754 0.25810 0.26290 0.26811 Eigenvalues --- 0.27755 0.28431 0.29049 0.29541 0.30781 Eigenvalues --- 0.32138 0.32850 0.33582 0.34446 0.34494 Eigenvalues --- 0.34506 0.34538 0.34830 0.35013 0.35250 Eigenvalues --- 0.35397 0.35430 0.35442 0.35481 0.35539 Eigenvalues --- 0.35578 0.35659 0.35722 0.35999 0.36115 Eigenvalues --- 0.36285 0.41160 0.41900 0.42323 0.42415 Eigenvalues --- 0.42931 0.43736 0.44956 0.45630 0.46404 Eigenvalues --- 0.46650 0.46834 0.47269 0.47526 0.47576 Eigenvalues --- 0.47743 0.48901 0.49574 0.50061 0.52144 Eigenvalues --- 0.53013 0.53826 0.55733 0.56576 0.61342 Eigenvalues --- 0.63609 0.65745 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.08775437D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.20493055D-03 Skip linear search -- no minimum in search direction. 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 3.30838 0.00000 0.00000 0.00000 0.00000 3.30838 R2 3.23650 -0.00000 0.00000 0.00000 0.00000 3.23650 R3 2.55640 -0.00000 0.00000 -0.00000 -0.00000 2.55640 R4 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R5 2.65541 -0.00000 0.00000 0.00000 0.00000 2.65541 R6 1.84673 -0.00000 0.00000 0.00000 0.00000 1.84673 R7 2.55349 -0.00000 0.00000 -0.00000 -0.00000 2.55349 R8 2.73907 0.00000 0.00000 -0.00000 -0.00000 2.73907 R9 2.53692 0.00000 0.00000 0.00000 0.00000 2.53692 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60267 0.00000 0.00000 0.00000 0.00000 2.60267 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.50161 0.00000 0.00000 -0.00000 -0.00000 2.50161 R14 2.55745 -0.00000 0.00000 -0.00000 -0.00000 2.55745 R15 2.19816 0.00000 0.00000 -0.00000 -0.00000 2.19816 R16 2.95217 0.00000 0.00000 0.00000 0.00000 2.95217 R17 2.92383 0.00000 0.00000 -0.00000 -0.00000 2.92383 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84533 -0.00000 0.00000 0.00000 0.00000 2.84533 R21 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R22 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R23 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R24 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R25 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R26 2.06152 0.00000 0.00000 -0.00000 -0.00000 2.06152 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61776 0.00000 0.00000 0.00000 0.00000 2.61776 R30 2.62988 -0.00000 0.00000 0.00000 0.00000 2.62988 R31 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R32 2.59588 -0.00000 0.00000 -0.00000 -0.00000 2.59588 R33 2.77840 0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62146 -0.00000 0.00000 -0.00000 -0.00000 2.62146 R35 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R36 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R41 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R42 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R43 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R44 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R45 2.61902 -0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R47 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R48 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70026 -0.00000 0.00000 -0.00000 -0.00000 2.70026 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.87077 -0.00000 0.00000 0.00000 0.00000 1.87077 A3 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A4 1.90994 -0.00000 0.00000 0.00000 0.00000 1.90994 A5 2.27530 0.00000 0.00000 -0.00000 -0.00000 2.27530 A6 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A7 1.79316 0.00000 0.00000 -0.00000 -0.00000 1.79316 A8 1.79137 -0.00000 0.00000 -0.00000 -0.00000 1.79137 A9 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87342 A10 1.90498 0.00000 0.00000 -0.00000 -0.00000 1.90498 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A14 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A15 1.94160 0.00000 0.00000 -0.00000 -0.00000 1.94160 A16 1.97172 -0.00000 0.00000 -0.00000 -0.00000 1.97172 A17 1.85477 -0.00000 0.00000 0.00000 0.00000 1.85477 A18 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A19 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87225 0.00000 0.00000 -0.00000 -0.00000 1.87225 A21 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A22 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A23 1.87723 0.00000 0.00000 -0.00000 -0.00000 1.87723 A24 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A25 1.94485 -0.00000 0.00000 0.00000 0.00000 1.94485 A26 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A27 2.14886 0.00000 0.00000 -0.00000 -0.00000 2.14886 A28 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A29 2.02891 -0.00000 0.00000 0.00000 0.00000 2.02891 A30 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 A31 1.93102 -0.00000 0.00000 -0.00000 -0.00000 1.93102 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A35 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10875 0.00000 0.00000 0.00000 0.00000 2.10876 A38 2.19251 -0.00000 0.00000 0.00000 0.00000 2.19251 A39 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A41 2.15854 -0.00000 0.00000 -0.00000 -0.00000 2.15854 A42 2.13446 -0.00000 0.00000 -0.00000 -0.00000 2.13446 A43 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 A44 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A45 1.99998 -0.00000 0.00000 -0.00000 -0.00000 1.99998 A46 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 A49 2.11074 -0.00000 0.00000 -0.00000 -0.00000 2.11074 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 A52 2.12144 -0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A54 1.92764 -0.00000 0.00000 -0.00000 -0.00000 1.92764 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21131 0.00000 0.00000 -0.00000 -0.00000 2.21131 A57 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A58 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A59 2.25367 -0.00000 0.00000 0.00000 0.00000 2.25367 A60 2.06920 -0.00000 0.00000 0.00000 0.00000 2.06920 A61 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A62 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A63 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A64 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A68 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A71 2.07213 0.00000 0.00000 -0.00000 -0.00000 2.07213 A72 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A73 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07310 A74 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A75 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A76 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A77 2.09229 0.00000 0.00000 0.00000 0.00000 2.09229 A78 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A79 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A80 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A81 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A84 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D1 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D2 3.12084 0.00000 0.00000 0.00000 0.00000 3.12085 D3 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.79910 0.00000 0.00000 -0.00000 -0.00000 -2.79910 D6 -0.71982 -0.00000 0.00000 0.00000 0.00000 -0.71982 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11228 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98498 -0.00000 0.00000 -0.00000 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0.00000 -3.05141 D47 1.13180 0.00000 0.00000 0.00000 0.00000 1.13180 D48 -3.09521 -0.00000 0.00000 -0.00000 -0.00000 -3.09521 D49 0.05236 -0.00000 0.00000 -0.00000 -0.00000 0.05236 D50 1.12805 -0.00000 0.00000 -0.00000 -0.00000 1.12805 D51 -2.00756 -0.00000 0.00000 -0.00000 -0.00000 -2.00756 D52 -0.98448 0.00000 0.00000 -0.00000 -0.00000 -0.98448 D53 2.16309 -0.00000 0.00000 -0.00000 -0.00000 2.16309 D54 1.12694 -0.00000 0.00000 -0.00000 -0.00000 1.12694 D55 -0.97573 -0.00000 0.00000 -0.00000 -0.00000 -0.97573 D56 -3.06462 -0.00000 0.00000 -0.00000 -0.00000 -3.06462 D57 -1.07110 0.00000 0.00000 -0.00000 -0.00000 -1.07110 D58 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D59 1.02053 0.00000 0.00000 -0.00000 -0.00000 1.02053 D60 -3.11792 -0.00000 0.00000 -0.00000 -0.00000 -3.11792 D61 1.06260 -0.00000 0.00000 -0.00000 -0.00000 1.06260 D62 -1.02629 -0.00000 0.00000 -0.00000 -0.00000 -1.02629 D63 1.93477 -0.00000 0.00000 -0.00001 -0.00001 1.93477 D64 -1.23770 -0.00000 0.00000 -0.00001 -0.00001 -1.23771 D65 -2.16757 -0.00000 0.00000 -0.00001 -0.00001 -2.16758 D66 0.94315 -0.00000 0.00000 -0.00001 -0.00001 0.94314 D67 -0.10332 -0.00000 0.00000 -0.00001 -0.00001 -0.10333 D68 3.00740 -0.00000 0.00000 -0.00001 -0.00001 3.00739 D69 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00019 D70 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D72 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D73 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D74 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D75 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D77 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D78 0.00311 0.00000 0.00000 -0.00000 -0.00000 0.00311 D79 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D84 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D85 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D86 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D88 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D89 -3.05428 -0.00000 0.00000 -0.00002 -0.00002 -3.05430 D90 0.08789 -0.00000 0.00000 -0.00002 -0.00002 0.08787 D91 0.09128 -0.00000 0.00000 -0.00002 -0.00002 0.09125 D92 -3.04974 -0.00000 0.00000 -0.00002 -0.00002 -3.04976 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D100 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D101 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D102 0.01134 -0.00000 0.00000 -0.00000 -0.00000 0.01134 D103 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D104 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13083 D105 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D106 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D109 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.942897D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7507 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7127 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3528 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3404 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4052 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9772 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3512 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4495 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3425 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2984 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3773 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3238 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3533 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1632 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5622 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5472 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5312 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5057 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0943 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3958 -DE/DX = 0.0 ! ! R25 R(13,17) 1.397 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3917 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3737 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3872 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4034 -DE/DX = 0.0 ! ! R41 R(24,27) 1.403 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0814 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -DE/DX = 0.0 ! ! R44 R(26,45) 1.085 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0842 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4031 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4019 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4289 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5299 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1871 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.178 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4315 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3652 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.159 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7403 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6378 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3393 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1476 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6907 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9542 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3045 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3538 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2456 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.9715 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2706 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9807 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8828 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2718 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5714 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4318 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5572 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.57 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4315 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2133 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1205 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6307 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2479 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2713 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6392 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0145 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8491 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6636 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3495 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5349 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8228 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6215 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3486 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9764 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.675 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2955 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7641 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9386 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5902 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9777 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4317 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3933 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9366 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.67 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4276 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5497 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0226 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4459 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.854 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6988 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1844 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6895 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1258 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5563 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4838 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9599 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8078 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4658 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7265 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7425 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6283 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6286 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8863 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3885 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7241 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.78 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3199 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8389 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2817 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8792 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8199 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3182 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8619 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.828 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0294 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1425 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9706 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.98 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3798 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8113 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2415 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5489 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3766 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.2424 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.406 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.3208 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0353 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.435 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.0848 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9278 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.53 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.9501 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.9628 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2545 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8577 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.3892 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.0076 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4039 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7468 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2151 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5842 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3175 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9581 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4159 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9998 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4651 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8168 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.5509 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.7127 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.9229 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1657 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9021 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.4623 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.5523 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.1841 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8196 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.4574 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.9807 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.3002 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.0463 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.5156 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.8038 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.3949 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.833 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.8476 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3427 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.0 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.6326 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0247 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4068 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.9359 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5687 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9051 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5898 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.3694 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1568 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4722 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6437 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8825 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8021 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.8539 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.9153 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.193 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.0378 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.9201 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.3107 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0112 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9586 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.66 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2874 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9232 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4115 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2433 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2684 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8253 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1781 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1232 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8733 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0426 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9727 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4588 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4714 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0747 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.693 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8564 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0888 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.9984 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.0347 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.2284 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.7384 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9964 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0989 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0001 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9045 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9589 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1373 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1099 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.794 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7365 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6495 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2305 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.3834 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7833 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1046 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1845 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9276 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1194 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9358 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5008 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3156 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0283 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9052 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9144 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.019 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.041 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9716 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7761 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1545 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0863 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9832 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9799 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748484 -1.718965 2.571736 2 9 0 -3.568843 -1.114874 1.743979 3 9 0 -7.012118 -1.112371 -1.424080 4 8 0 -0.871095 0.270615 -1.266942 5 7 0 -2.118246 2.042416 0.710886 6 7 0 1.546818 -1.022799 0.238436 7 7 0 -1.809860 2.736460 -0.406732 8 7 0 -3.471558 3.764275 0.718460 9 7 0 8.643706 0.965864 -1.664662 10 6 0 -1.558202 -0.216468 -0.142143 11 6 0 -0.888703 -1.568575 0.262965 12 6 0 -1.428083 0.804228 1.013343 13 6 0 -3.036806 -0.461678 -0.473977 14 6 0 -0.805900 -2.525822 -0.929199 15 6 0 0.475537 -1.388871 0.874219 16 6 0 -3.968699 -0.894941 0.470487 17 6 0 -3.518008 -0.261953 -1.770235 18 6 0 2.648907 -0.973435 1.062964 19 6 0 -5.305006 -1.120570 0.183586 20 6 0 -4.850696 -0.475119 -2.109716 21 6 0 -3.110344 2.667026 1.364996 22 6 0 2.401548 -1.319450 2.369134 23 6 0 -5.723648 -0.901296 -1.120648 24 6 0 3.943671 -0.566211 0.497772 25 6 0 -2.651656 3.756997 -0.358225 26 6 0 5.123766 -0.594147 1.256831 27 6 0 4.009820 -0.135952 -0.835965 28 6 0 6.332509 -0.201095 0.706612 29 6 0 5.213785 0.258813 -1.397582 30 6 0 6.385038 0.229460 -0.627711 31 6 0 7.630011 0.635297 -1.199671 32 1 0 -1.532180 -2.011898 1.029106 33 1 0 -0.368557 1.026911 1.163422 34 1 0 -1.846969 0.412233 1.940028 35 1 0 -0.149325 -2.116081 -1.698034 36 1 0 -1.796409 -2.689592 -1.361309 37 1 0 -0.407164 -3.491251 -0.606836 38 1 0 -1.060916 1.227215 -1.329405 39 1 0 -2.812355 0.062972 -2.526412 40 1 0 -5.990989 -1.455114 0.952545 41 1 0 -5.211082 -0.316727 -3.119859 42 1 0 -3.525296 2.297369 2.292398 43 1 0 3.084628 -1.357244 3.205623 44 1 0 -2.664887 4.518221 -1.126237 45 1 0 5.105335 -0.931628 2.287831 46 1 0 3.098898 -0.115158 -1.423503 47 1 0 7.238908 -0.227594 1.301982 48 1 0 5.253828 0.591326 -2.429481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437276 0.000000 3 F 8.749939 4.678969 0.000000 4 O 4.617024 4.273531 6.296785 0.000000 5 N 5.082214 3.624913 6.201672 2.933678 0.000000 6 N 2.562475 5.333397 8.719367 3.128160 4.801192 7 N 5.938620 4.748933 6.550724 2.775182 1.351247 8 N 7.163052 4.986708 6.395914 4.786428 2.190048 9 N 9.353604 12.848917 15.794991 9.548455 11.073473 10 C 3.865674 2.899529 5.673729 1.405183 2.478682 11 C 2.834329 3.095545 6.367923 2.392393 3.840790 12 C 3.678660 2.966418 6.387161 2.407213 1.449454 13 C 5.018521 2.372564 4.138744 2.419782 2.918585 14 C 3.914546 4.095181 6.384347 2.817513 5.028015 15 C 1.750722 4.145910 7.837322 3.025208 4.304431 16 C 5.229347 1.352789 3.591526 3.737957 3.479947 17 C 6.259277 3.616596 3.612733 2.746466 3.664070 18 C 2.538467 6.256532 9.976978 4.400742 5.651997 19 C 6.534989 2.334336 2.344971 4.868161 4.520837 20 C 7.403645 4.111375 2.355404 4.135651 4.664767 21 C 5.965207 3.828397 6.106277 4.205249 1.342482 22 C 1.712683 6.006516 10.151278 5.143884 5.872007 23 C 7.496051 3.590946 1.340439 4.994202 5.001888 24 C 3.979873 7.634915 11.136476 5.195812 6.602817 25 C 7.080381 5.384759 6.622720 4.018834 2.089812 26 C 4.705028 8.721807 12.439273 6.561677 7.726336 27 C 4.975406 8.065391 11.080721 4.916744 6.685150 28 C 6.079799 9.997395 13.544347 7.483939 8.743491 29 C 6.293331 9.428202 12.302583 6.086294 7.834894 30 C 6.767833 10.320460 13.487716 7.284351 8.796846 31 C 8.192770 11.710786 14.747767 8.509190 10.032882 32 H 2.768924 2.337455 6.070996 3.304351 4.108796 33 H 3.281915 3.894370 7.443694 2.594455 2.073030 34 H 3.417226 2.309836 6.349835 3.355151 2.059583 35 H 4.381176 4.954087 6.941211 2.530437 5.193520 36 H 4.784082 3.906926 5.449328 3.102891 5.175855 37 H 3.818356 4.601056 7.067699 3.847416 5.940174 38 H 5.212754 4.606600 6.395266 0.977250 2.438295 39 H 6.468848 4.493978 4.498285 2.323332 3.857471 40 H 6.936274 2.570782 2.609315 5.841025 5.223911 41 H 8.359244 5.195278 2.598547 4.755393 5.459468 42 H 5.871470 3.456307 6.131595 4.880718 2.132128 43 H 2.447494 6.816438 11.110283 6.188821 6.697112 44 H 8.014274 6.386473 7.119739 4.612986 3.131045 45 H 4.436514 8.693142 12.674526 7.056877 7.969430 46 H 4.904955 7.449238 10.160072 3.991763 6.035672 47 H 6.779534 10.853115 14.536367 8.521721 9.646693 48 H 7.116723 9.907998 12.424445 6.242519 8.143405 6 7 8 9 10 6 N 0.000000 7 N 5.080901 0.000000 8 N 6.952022 2.254707 0.000000 9 N 7.611989 10.676817 12.660569 0.000000 10 C 3.230504 2.975420 4.499765 10.382432 0.000000 11 C 2.496044 4.453128 5.942888 10.050172 1.562221 12 C 3.576107 2.428145 3.608965 10.422992 1.547222 13 C 4.672472 3.426077 4.412437 11.827508 1.535093 14 C 3.026174 5.382613 7.027506 10.100883 2.553142 15 C 1.298411 4.886946 6.492977 8.871847 2.558050 16 C 5.521876 4.314762 4.692221 12.926492 2.578010 17 C 5.501464 3.710444 4.733527 12.223991 2.548253 18 C 1.377274 5.983638 7.747560 6.865744 4.441289 19 C 6.852741 5.238436 5.244935 14.224479 3.868080 20 C 6.836809 4.739312 5.279495 13.578417 3.844316 21 C 6.047571 2.198887 1.323798 12.256855 3.604879 22 C 2.314830 6.472387 7.941181 7.775520 4.816918 23 C 7.397402 5.390797 5.497434 14.498383 4.333290 24 C 2.453697 6.695437 8.589961 5.395712 5.549992 25 C 6.389808 1.323809 1.353345 11.708220 4.126834 26 C 3.743719 7.869914 9.652217 4.833087 6.837285 27 C 2.829702 6.504127 8.578988 4.834629 5.611661 28 C 4.878240 8.727367 10.575634 3.510892 7.936243 29 C 4.214942 7.513462 9.602140 3.512208 6.903755 30 C 5.072153 8.572644 10.557442 2.592131 7.970551 31 C 6.467045 9.703339 11.692501 1.163215 9.288010 32 H 3.329220 4.968465 6.100973 10.939475 2.143845 33 H 2.953908 2.732269 4.161703 9.445775 2.160033 34 H 4.058635 3.303134 3.920167 11.106510 2.194103 35 H 2.796798 5.288856 7.173233 9.317558 2.830948 36 H 4.063810 5.509396 6.984552 11.065730 2.767571 37 H 3.259722 6.386860 7.986839 10.144118 3.502147 38 H 3.784305 1.920953 4.054827 9.713928 1.934194 39 H 5.275004 3.556063 4.966225 11.523852 2.708455 40 H 7.583890 6.074436 5.800375 15.062709 4.730981 41 H 7.579307 5.315197 5.866278 13.989917 4.713850 42 H 6.400672 3.228130 2.152204 12.865295 4.014451 43 H 3.358708 7.332362 8.683290 7.747248 5.836504 44 H 7.092509 2.103195 2.149898 11.865640 4.960894 45 H 4.107478 8.278614 9.903410 5.634070 7.128741 46 H 2.448429 5.767274 7.925207 5.654349 4.831224 47 H 5.844944 9.673961 11.445069 3.492674 8.914862 48 H 4.844079 7.654332 9.803546 3.495211 7.231058 11 12 13 14 15 11 C 0.000000 12 C 2.546407 0.000000 13 C 2.526390 2.530341 0.000000 14 C 1.531154 3.905101 3.073249 0.000000 15 C 1.505682 2.907372 3.874774 2.487379 0.000000 16 C 3.159623 3.104286 1.395763 3.823897 4.489789 17 C 3.571331 3.640444 1.397044 3.631525 4.920517 18 C 3.675442 4.447965 5.911971 4.279521 2.220753 19 C 4.439678 4.407253 2.451788 4.843034 5.827834 20 C 4.745803 4.806714 2.442544 4.686084 6.173134 21 C 4.908206 2.534498 3.629879 6.126946 5.435965 22 C 3.914558 4.584130 6.196349 4.756264 2.439079 23 C 5.073100 5.090639 2.798316 5.182662 6.530477 24 C 4.940821 5.567733 7.048565 5.332424 3.584192 25 C 5.644077 3.478100 4.237802 6.573177 6.146399 26 C 6.171472 6.703839 8.343151 6.608406 4.731174 27 C 5.220688 5.820194 7.063431 5.376925 4.121370 28 C 7.362930 7.831446 9.446997 7.683562 5.978547 29 C 6.583095 7.086921 8.333331 6.649074 5.506990 30 C 7.545432 8.004266 9.448409 7.706624 6.308485 31 C 8.919913 9.326040 10.747602 9.012792 7.719117 32 H 1.094335 2.818094 2.631794 2.150944 2.107862 33 H 2.796055 1.093026 3.466485 4.146353 2.575294 34 H 2.766661 1.089895 2.829638 4.236562 3.126334 35 H 2.166094 4.185092 3.545830 1.090911 2.745136 36 H 2.172297 4.240449 2.699915 1.093000 3.442558 37 H 2.164513 4.703020 4.013848 1.093143 2.718950 38 H 3.222071 2.408774 2.736467 3.782920 3.749741 39 H 3.760719 3.872407 2.130288 3.644010 4.947967 40 H 5.149924 5.091997 3.427693 5.618944 6.467340 41 H 5.629705 5.714104 3.427708 5.393026 7.031344 42 H 5.100562 2.874674 3.937485 6.406010 5.621945 43 H 4.948865 5.462840 7.198156 5.796425 3.499114 44 H 6.491055 4.461079 5.036185 7.287880 6.982680 45 H 6.358795 6.879176 8.610626 6.916172 4.862344 46 H 4.567008 5.222743 6.218403 4.615526 3.712667 47 H 8.302762 8.732966 10.430682 8.659039 6.875662 48 H 7.045930 7.519727 8.582973 6.977662 6.137400 16 17 18 19 20 16 C 0.000000 17 C 2.371631 0.000000 18 C 6.644538 6.823786 0.000000 19 C 1.385258 2.783524 8.003729 0.000000 20 C 2.758916 1.391670 8.158325 2.425333 0.000000 21 C 3.771542 4.309848 6.820056 4.534110 4.997552 22 C 6.660714 7.300261 1.373678 8.012936 8.565514 23 C 2.368882 2.386540 8.652921 1.387216 1.386336 24 C 7.919242 7.804683 1.470268 9.270602 9.173232 25 C 4.905292 4.346988 7.245187 5.578933 5.080778 26 C 9.131360 9.162627 2.511249 10.497060 10.527949 27 C 8.120322 7.586628 2.481812 9.422046 8.958026 28 C 10.327248 10.157320 3.780532 11.685494 11.535635 29 C 9.441337 8.755243 3.761825 10.726032 10.116303 30 C 10.472353 9.980839 4.273642 11.795674 11.354932 31 C 11.817830 11.198612 5.702538 13.126734 12.563011 32 H 2.737933 3.852549 4.308252 3.967820 4.819383 33 H 4.139407 4.492945 3.621680 5.471771 5.749704 34 H 2.893094 4.124676 4.785626 4.170443 5.119590 35 H 4.558650 3.845911 4.093757 5.577866 4.996512 36 H 3.360817 3.004089 5.346319 4.142316 3.846125 37 H 4.537178 4.632409 4.297348 5.498523 5.576799 38 H 4.024718 2.906759 4.932451 5.080702 4.227204 39 H 3.352034 1.084124 6.616883 3.867580 2.148956 40 H 2.153098 3.866886 8.654017 1.083416 3.411466 41 H 3.842972 2.165869 8.927861 3.401138 1.084138 42 H 3.702270 4.801580 7.094395 4.392808 5.368610 43 H 7.579190 8.339882 2.219944 8.920465 9.591682 44 H 5.792389 4.898225 7.949043 6.362533 5.538811 45 H 9.254305 9.553973 2.745193 10.622558 10.893547 46 H 7.358409 6.627609 2.668642 8.615056 7.987271 47 H 11.258205 11.187088 4.656342 12.625292 12.564214 48 H 9.781299 8.837861 4.629392 11.011253 10.165676 21 22 23 24 25 21 C 0.000000 22 C 6.876136 0.000000 23 C 5.073530 8.852810 0.000000 24 C 7.808010 2.539194 9.807580 0.000000 25 C 2.089958 7.664442 5.631884 7.932288 0.000000 26 C 8.857061 3.028821 11.109147 1.403415 9.055278 27 C 7.962265 3.776223 9.767661 1.402980 7.730366 28 C 9.890757 4.412160 12.213930 2.425587 9.874999 29 C 9.095189 4.958603 11.002273 2.426154 8.670798 30 C 10.003744 5.219999 12.171355 2.803583 9.704534 31 C 11.227674 6.625272 13.442008 4.232498 10.778020 32 H 4.949319 4.213000 4.839762 5.688345 6.038052 33 H 3.201251 3.825262 6.132859 4.645044 3.870572 34 H 2.647805 4.607901 5.110943 6.047227 4.137262 35 H 6.405303 4.866562 5.734297 4.896558 6.523021 36 H 6.152441 5.780686 4.321936 6.396362 6.579980 37 H 7.008544 4.632708 5.936066 5.357778 7.591881 38 H 3.678724 5.670392 5.129835 5.621462 3.142204 39 H 4.691797 7.284383 3.373665 7.428691 4.286337 40 H 5.045817 8.512332 2.162479 9.984710 6.327350 41 H 5.781852 9.438571 2.145062 9.846776 5.547298 42 H 1.081159 6.943683 5.168471 8.197940 3.149533 43 H 7.613169 1.080622 9.823963 2.948923 8.471213 44 H 3.135537 8.483205 6.223119 8.494815 1.081424 45 H 9.016614 2.732669 11.352776 2.165018 9.442231 46 H 7.353296 4.039890 8.862677 2.146716 7.014077 47 H 10.746619 5.072575 13.204199 3.408813 10.791502 48 H 9.416261 5.900277 11.155535 3.409578 8.764032 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385024 2.789027 0.000000 29 C 2.789543 1.385925 2.427075 0.000000 30 C 2.412598 2.412168 1.403052 1.401926 0.000000 31 C 3.718494 3.719259 2.452953 2.453376 1.428916 32 H 6.809074 6.140963 8.076902 7.520172 8.393513 33 H 5.727318 4.951766 6.827955 6.189609 7.032434 34 H 7.076066 6.504507 8.294658 7.811365 8.625116 35 H 6.233217 4.686423 7.173818 5.873103 7.024603 36 H 7.689888 6.364696 8.749185 7.605080 8.717517 37 H 6.515954 5.551602 7.614032 6.803186 7.744555 38 H 6.946673 5.273905 7.800524 6.349357 7.545205 39 H 8.816278 7.031305 9.703129 8.107499 9.392807 40 H 11.152203 10.244761 12.389579 11.576166 12.589720 41 H 11.226819 9.501257 12.161815 10.581840 11.873463 42 H 9.178209 8.513851 10.292393 9.702742 10.536508 43 H 2.922019 4.322264 4.257989 5.323012 5.301395 44 H 9.616570 8.142315 10.323972 8.960449 10.027120 45 H 1.084986 3.404607 2.130702 3.874426 3.389122 46 H 3.393186 1.084165 3.873115 2.147854 3.398641 47 H 2.147144 3.873787 1.084770 3.409598 2.159099 48 H 3.874424 2.148438 3.409775 1.084889 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.793918 0.000000 33 H 8.349530 3.256750 0.000000 34 H 9.986021 2.608694 1.779508 0.000000 35 H 8.266590 3.059483 4.256101 4.744456 0.000000 36 H 9.996920 2.498634 4.714384 4.530199 1.776284 37 H 9.054062 2.475975 4.852741 4.878191 1.774342 38 H 8.712027 4.034417 2.594931 3.459951 3.484898 39 H 10.541860 4.311107 4.529481 4.582908 3.539239 40 H 13.947526 4.494091 6.149525 4.651345 6.448837 41 H 13.018722 5.798435 6.603174 6.119730 5.557036 42 H 11.806688 4.913064 3.585198 2.548466 6.840999 43 H 6.636064 5.145942 4.666827 5.390124 5.922849 44 H 11.003063 6.969289 4.764967 5.189422 7.118214 45 H 4.581693 6.841635 5.921458 7.089531 6.700858 46 H 4.598290 5.573131 4.474343 6.004422 3.824919 47 H 2.675034 8.954897 7.711453 9.130698 8.194661 48 H 2.675932 8.049131 6.686546 8.339425 6.087621 36 37 38 39 40 36 H 0.000000 37 H 1.772537 0.000000 38 H 3.985391 4.818031 0.000000 39 H 3.156932 4.701300 2.419882 0.000000 40 H 4.946954 6.144642 6.058696 4.950903 0.000000 41 H 4.514751 6.282557 4.776333 2.500048 4.299844 42 H 6.419377 7.185848 4.509528 5.359267 4.685720 43 H 6.815904 5.592982 6.665692 8.345517 9.351619 44 H 7.263751 8.337789 3.666704 4.672417 7.145979 45 H 8.002545 6.731895 7.467774 9.319655 11.188629 46 H 5.531330 4.935324 4.372056 6.015900 9.490370 47 H 9.736093 8.529799 8.827669 10.759597 13.291316 48 H 7.849284 7.213620 6.441313 8.084050 11.919393 41 42 43 44 45 41 H 0.000000 42 H 6.242427 0.000000 43 H 10.483951 7.607974 0.000000 44 H 5.816731 4.166479 9.292095 0.000000 45 H 11.664033 9.214891 2.259811 10.086280 0.000000 46 H 8.483750 7.969200 4.792890 7.401201 4.297257 47 H 13.212225 11.100651 4.707229 11.247407 2.453507 48 H 10.526895 10.113344 6.344821 8.934483 4.959282 46 47 48 46 H 0.000000 47 H 4.957882 0.000000 48 H 2.480894 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740143 0.0625200 0.0595474 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01218 -24.77679 -24.76603 -19.19463 -14.47697 Alpha occ. eigenvalues -- -14.41272 -14.38189 -14.37648 -14.37437 -10.31620 Alpha occ. eigenvalues -- -10.31218 -10.30191 -10.29214 -10.28912 -10.27111 Alpha occ. eigenvalues -- -10.27030 -10.26549 -10.26386 -10.26183 -10.25673 Alpha occ. eigenvalues -- -10.25024 -10.24482 -10.24249 -10.24129 -10.23842 Alpha occ. eigenvalues -- -10.23533 -10.23450 -10.23333 -10.23040 -10.22778 Alpha occ. eigenvalues -- -10.20398 -8.02865 -5.97507 -5.97143 -5.96880 Alpha occ. eigenvalues -- -1.26192 -1.25479 -1.12151 -1.05927 -1.00053 Alpha occ. eigenvalues -- -0.93912 -0.93160 -0.89974 -0.89859 -0.87660 Alpha occ. eigenvalues -- -0.84601 -0.82929 -0.81804 -0.79111 -0.78425 Alpha occ. eigenvalues -- -0.78334 -0.76461 -0.74718 -0.69062 -0.67468 Alpha occ. eigenvalues -- -0.65708 -0.65588 -0.65399 -0.64224 -0.62367 Alpha occ. eigenvalues -- -0.61666 -0.60467 -0.58225 -0.57467 -0.56260 Alpha occ. eigenvalues -- -0.55715 -0.55207 -0.53495 -0.53174 -0.51301 Alpha occ. eigenvalues -- -0.50945 -0.49966 -0.49227 -0.48864 -0.48124 Alpha occ. eigenvalues -- -0.47885 -0.47106 -0.46323 -0.45985 -0.45454 Alpha occ. eigenvalues -- -0.45080 -0.44748 -0.44499 -0.44247 -0.43757 Alpha occ. eigenvalues -- -0.42673 -0.41600 -0.41400 -0.40362 -0.40063 Alpha occ. eigenvalues -- -0.38872 -0.38603 -0.38274 -0.37705 -0.37542 Alpha occ. eigenvalues -- -0.37275 -0.37129 -0.36923 -0.36374 -0.35774 Alpha occ. eigenvalues -- -0.34510 -0.33677 -0.31582 -0.30997 -0.30438 Alpha occ. eigenvalues -- -0.30117 -0.29444 -0.28751 -0.28319 -0.28159 Alpha occ. eigenvalues -- -0.27442 -0.25980 -0.23919 Alpha virt. eigenvalues -- -0.06637 -0.03242 -0.01766 -0.01546 -0.00738 Alpha virt. eigenvalues -- -0.00323 0.01227 0.03337 0.03600 0.04277 Alpha virt. eigenvalues -- 0.08128 0.08717 0.10039 0.10739 0.10845 Alpha virt. eigenvalues -- 0.12395 0.12861 0.12954 0.13797 0.14536 Alpha virt. eigenvalues -- 0.14799 0.15165 0.15575 0.15714 0.16794 Alpha virt. eigenvalues -- 0.17191 0.17562 0.17675 0.18223 0.18450 Alpha virt. eigenvalues -- 0.18947 0.19926 0.20084 0.20888 0.21359 Alpha virt. eigenvalues -- 0.21753 0.22127 0.22735 0.23615 0.24294 Alpha virt. eigenvalues -- 0.24975 0.25367 0.26018 0.26785 0.27488 Alpha virt. eigenvalues -- 0.28948 0.30039 0.30167 0.30941 0.32176 Alpha virt. eigenvalues -- 0.33095 0.33490 0.34392 0.35352 0.36682 Alpha virt. eigenvalues -- 0.37541 0.38241 0.38863 0.40094 0.40670 Alpha virt. eigenvalues -- 0.43367 0.43727 0.44870 0.45186 0.48228 Alpha virt. eigenvalues -- 0.48767 0.50005 0.50445 0.50952 0.51798 Alpha virt. eigenvalues -- 0.52035 0.52654 0.52745 0.53442 0.54169 Alpha virt. eigenvalues -- 0.54288 0.54545 0.54826 0.55032 0.56312 Alpha virt. eigenvalues -- 0.57087 0.57431 0.57556 0.58348 0.58492 Alpha virt. eigenvalues -- 0.58892 0.59206 0.59384 0.59882 0.60385 Alpha virt. eigenvalues -- 0.60788 0.61116 0.61932 0.62210 0.62858 Alpha virt. eigenvalues -- 0.63767 0.64740 0.65013 0.65664 0.65824 Alpha virt. eigenvalues -- 0.66028 0.66139 0.66488 0.66600 0.67745 Alpha virt. eigenvalues -- 0.68635 0.69947 0.71237 0.71373 0.72597 Alpha virt. eigenvalues -- 0.72977 0.73801 0.74546 0.74810 0.75846 Alpha virt. eigenvalues -- 0.76940 0.77483 0.78306 0.78524 0.79034 Alpha virt. eigenvalues -- 0.79278 0.79956 0.80060 0.80742 0.80988 Alpha virt. eigenvalues -- 0.81914 0.82220 0.82755 0.83050 0.83798 Alpha virt. eigenvalues -- 0.84078 0.84413 0.84833 0.85765 0.86322 Alpha virt. eigenvalues -- 0.87121 0.87363 0.87910 0.88215 0.88670 Alpha virt. eigenvalues -- 0.89079 0.89735 0.90285 0.90701 0.91577 Alpha virt. eigenvalues -- 0.92596 0.93452 0.94126 0.95069 0.95420 Alpha virt. eigenvalues -- 0.95633 0.96097 0.97542 0.98139 0.98909 Alpha virt. eigenvalues -- 0.99415 0.99858 1.00473 1.01832 1.02640 Alpha virt. eigenvalues -- 1.03859 1.04997 1.05439 1.07280 1.09260 Alpha virt. eigenvalues -- 1.10575 1.11875 1.12813 1.13506 1.14106 Alpha virt. eigenvalues -- 1.15064 1.15747 1.16683 1.17151 1.17869 Alpha virt. eigenvalues -- 1.18612 1.19182 1.21066 1.22016 1.22107 Alpha virt. eigenvalues -- 1.22792 1.23205 1.25314 1.25887 1.27785 Alpha virt. eigenvalues -- 1.28109 1.28578 1.30069 1.30689 1.31389 Alpha virt. eigenvalues -- 1.32756 1.33257 1.34096 1.34986 1.35849 Alpha virt. eigenvalues -- 1.36414 1.36982 1.37233 1.37547 1.37820 Alpha virt. eigenvalues -- 1.38119 1.38945 1.39372 1.40082 1.41361 Alpha virt. eigenvalues -- 1.42728 1.43073 1.43526 1.44441 1.45371 Alpha virt. eigenvalues -- 1.46639 1.47386 1.48426 1.49268 1.49871 Alpha virt. eigenvalues -- 1.51417 1.51762 1.52255 1.53308 1.54519 Alpha virt. eigenvalues -- 1.56790 1.58245 1.59814 1.62502 1.63196 Alpha virt. eigenvalues -- 1.64614 1.65717 1.67872 1.68763 1.70446 Alpha virt. eigenvalues -- 1.71826 1.73329 1.74822 1.74977 1.75488 Alpha virt. eigenvalues -- 1.76263 1.76792 1.77285 1.77967 1.79662 Alpha virt. eigenvalues -- 1.80090 1.80387 1.80903 1.81425 1.81680 Alpha virt. eigenvalues -- 1.81868 1.82966 1.84692 1.85442 1.86012 Alpha virt. eigenvalues -- 1.86960 1.88257 1.89287 1.89859 1.90843 Alpha virt. eigenvalues -- 1.91418 1.91891 1.92357 1.93069 1.93275 Alpha virt. eigenvalues -- 1.93529 1.93990 1.95007 1.95678 1.96478 Alpha virt. eigenvalues -- 1.96633 1.97617 1.97907 1.98117 1.99991 Alpha virt. eigenvalues -- 2.00436 2.00847 2.02845 2.03664 2.05109 Alpha virt. eigenvalues -- 2.05174 2.06093 2.06163 2.06597 2.08191 Alpha virt. eigenvalues -- 2.08324 2.09723 2.10594 2.11294 2.12213 Alpha virt. eigenvalues -- 2.12441 2.12861 2.14349 2.15174 2.16232 Alpha virt. eigenvalues -- 2.17460 2.18242 2.19910 2.21249 2.22154 Alpha virt. eigenvalues -- 2.22769 2.23973 2.24541 2.25789 2.25976 Alpha virt. eigenvalues -- 2.26769 2.27314 2.27856 2.28374 2.29593 Alpha virt. eigenvalues -- 2.29899 2.30892 2.30992 2.31961 2.33177 Alpha virt. eigenvalues -- 2.34634 2.35113 2.35927 2.37010 2.38043 Alpha virt. eigenvalues -- 2.38704 2.39924 2.39976 2.40885 2.41263 Alpha virt. eigenvalues -- 2.42097 2.43871 2.45308 2.45769 2.46873 Alpha virt. eigenvalues -- 2.47871 2.48994 2.49135 2.49996 2.50304 Alpha virt. eigenvalues -- 2.50890 2.52657 2.53729 2.54320 2.55744 Alpha virt. eigenvalues -- 2.57020 2.57182 2.57860 2.58473 2.58764 Alpha virt. eigenvalues -- 2.59099 2.59370 2.60265 2.61152 2.61347 Alpha virt. eigenvalues -- 2.61676 2.64072 2.64753 2.65772 2.66284 Alpha virt. eigenvalues -- 2.67608 2.68499 2.68990 2.69068 2.70197 Alpha virt. eigenvalues -- 2.71897 2.73104 2.75238 2.75963 2.76281 Alpha virt. eigenvalues -- 2.77358 2.78608 2.79517 2.80525 2.82598 Alpha virt. eigenvalues -- 2.83359 2.83792 2.84458 2.87062 2.88954 Alpha virt. eigenvalues -- 2.90009 2.91515 2.91692 2.94127 2.94487 Alpha virt. eigenvalues -- 2.96659 2.98341 3.01613 3.04481 3.05447 Alpha virt. eigenvalues -- 3.05973 3.07223 3.09049 3.10805 3.13215 Alpha virt. eigenvalues -- 3.14219 3.18498 3.19138 3.19974 3.20268 Alpha virt. eigenvalues -- 3.24401 3.26175 3.27131 3.31193 3.32335 Alpha virt. eigenvalues -- 3.36155 3.36903 3.39517 3.40877 3.46101 Alpha virt. eigenvalues -- 3.47334 3.48166 3.48569 3.50462 3.52603 Alpha virt. eigenvalues -- 3.54912 3.56741 3.57642 3.78723 3.79979 Alpha virt. eigenvalues -- 3.84419 3.97338 4.03334 4.06732 4.07936 Alpha virt. eigenvalues -- 4.09283 4.10889 4.14838 4.15476 4.16408 Alpha virt. eigenvalues -- 4.18093 4.19740 4.23189 4.29336 4.32783 Alpha virt. eigenvalues -- 4.36684 4.37921 4.42119 4.43510 4.43867 Alpha virt. eigenvalues -- 4.44790 4.49054 4.53524 4.59885 4.64797 Alpha virt. eigenvalues -- 4.64945 4.76589 4.87359 4.91816 5.32020 Alpha virt. eigenvalues -- 5.70895 Condensed to atoms (all 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0.000001 18 C -0.000067 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000152 0.363392 0.005347 -0.000009 20 C 0.000002 -0.000049 -0.028304 0.005205 0.373893 0.000002 21 C 0.000000 0.001255 -0.000000 0.000001 -0.000000 0.393330 22 C -0.000064 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002871 -0.029014 -0.034902 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000419 0.000014 -0.000000 0.000000 0.005577 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004331 -0.000181 -0.000021 0.000004 0.000000 -0.000003 33 H -0.000001 0.000401 -0.000020 -0.000000 -0.000000 -0.000049 34 H -0.000007 0.000104 -0.000040 -0.000000 0.000000 0.001600 35 H -0.026965 -0.000145 0.000038 0.000000 -0.000000 -0.000000 36 H -0.026835 -0.000049 0.000004 -0.000001 -0.000003 -0.000000 37 H 0.556355 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343803 -0.000205 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000205 0.521744 0.000010 -0.004331 0.000000 40 H 0.000000 -0.000000 0.000010 0.510182 -0.000110 0.000002 41 H 0.000000 0.000001 -0.004331 -0.000110 0.523536 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000002 -0.000000 0.470206 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000002 -0.000000 -0.000000 -0.000099 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029454 0.000000 -0.000030 0.000123 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18 C -0.005108 0.000000 -0.010569 -0.010867 -0.000164 -0.000156 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005941 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363162 -0.000000 0.004508 0.000665 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005817 0.000000 -0.034086 -0.039847 0.002623 0.002826 25 C 0.000000 0.404331 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002393 -0.000000 0.373670 0.004499 -0.028155 0.000471 27 C -0.000187 0.000000 0.004590 0.376075 0.000531 -0.028246 28 C 0.000079 0.000000 -0.032826 0.000434 0.379609 0.003889 29 C 0.000002 -0.000000 0.000493 -0.034014 0.003816 0.380385 30 C 0.000000 -0.000000 0.003426 0.003549 -0.039031 -0.040064 31 C 0.000000 0.000000 -0.000201 -0.000181 -0.005296 -0.005480 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000017 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000165 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000099 -0.000000 -0.000000 0.000000 0.000000 43 H 0.467293 -0.000000 0.002298 -0.000009 -0.000001 0.000000 44 H -0.000000 0.498546 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002298 -0.000000 0.538561 -0.000131 -0.004281 0.000015 46 H -0.000009 -0.000000 -0.000131 0.518532 0.000014 -0.004191 47 H -0.000001 0.000000 -0.004281 0.000014 0.519698 -0.000131 48 H 0.000000 0.000000 0.000015 -0.004191 -0.000131 0.520170 Mulliken charges: 1 1 S 0.303797 2 F -0.300076 3 F -0.296361 4 O -0.580327 5 N -0.285055 6 N -0.462679 7 N -0.327259 8 N -0.509042 9 N -0.530954 10 C 0.216449 11 C -0.149024 12 C -0.113722 13 C -0.008353 14 C -0.381217 15 C 0.034871 16 C 0.337482 17 C -0.151865 18 C 0.257501 19 C -0.240857 20 C -0.189956 21 C 0.276668 22 C -0.392501 23 C 0.362395 24 C 0.054565 25 C 0.210912 26 C -0.156990 27 C -0.146742 28 C -0.117390 29 C -0.111035 30 C 0.040783 31 C 0.277924 32 H 0.160958 33 H 0.197323 34 H 0.180800 35 H 0.164611 36 H 0.144278 37 H 0.144593 38 H 0.351246 39 H 0.161539 40 H 0.177100 41 H 0.164299 42 H 0.195275 43 H 0.199018 44 H 0.174009 45 H 0.154553 46 H 0.168236 47 H 0.170226 48 H 0.169993 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.303797 2 F -0.300076 3 F -0.296361 4 O -0.229082 5 N -0.285055 6 N -0.462679 7 N -0.327259 8 N -0.509042 9 N -0.530954 10 C 0.216449 11 C 0.011934 12 C 0.264401 13 C -0.008353 14 C 0.072265 15 C 0.034871 16 C 0.337482 17 C 0.009674 18 C 0.257501 19 C -0.063757 20 C -0.025657 21 C 0.471944 22 C -0.193483 23 C 0.362395 24 C 0.054565 25 C 0.384921 26 C -0.002437 27 C 0.021495 28 C 0.052836 29 C 0.058958 30 C 0.040783 31 C 0.277924 Electronic spatial extent (au): = 17420.8851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2330 Y= -3.1702 Z= 5.1449 Tot= 7.9940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.7393 YY= -190.0558 ZZ= -165.6139 XY= -4.9171 XZ= 25.1478 YZ= -6.0237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2696 YY= 11.4139 ZZ= 35.8558 XY= -4.9171 XZ= 25.1478 YZ= -6.0237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -607.0087 YYY= 9.9717 ZZZ= -37.8359 XYY= 11.3475 XXY= -137.6011 XXZ= 220.6922 XZZ= -27.8364 YZZ= 15.6170 YYZ= -36.8875 XYZ= 23.6675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25364.6838 YYYY= -3006.5603 ZZZZ= -1933.5072 XXXY= -686.7906 XXXZ= 1627.1147 YYYX= 357.8964 YYYZ= 34.4260 ZZZX= 35.5236 ZZZY= 144.0487 XXYY= -3884.3207 XXZZ= -3364.5689 YYZZ= -813.5096 XXYZ= 84.7864 YYXZ= 55.7895 ZZXY= -48.1261 N-N= 3.091388834561D+03 E-N=-1.038277220638D+04 KE= 1.781238676360D+03 ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 8 12:44:24 2023. Job cpu time: 1 days 17 hours 16 minutes 34.7 seconds. Elapsed time: 0 days 10 hours 20 minutes 7.7 seconds. File lengths (MBytes): RWF= 400 Int= 0 D2E= 0 Chk= 29 Scr= 1